CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192446_s0 (106052)

Formula C₄₁H₆₂O₁₉

MW 858.93

InChIKey NJSLEWLDVLXNKW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 60

Number_Rings 8

Number_Bonds 129

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 22

ONatoms 19

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -1.57

logP -2.5724

PSA 301.05

MR 200.984

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -817.56366

PM7_Total_Energy_ev -11483.86487

PM7_Electronic_Energy_ev -141459.38247

PM7_Dipole_Debye 9.14467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.126

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 735.97

PM7_COSMO_Volue_cubic_ang 981.77

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 10.126

PM7_Energy_Gap_ev 9.737

PM7_Global_Hardness_ev 4.8685

PM7_Global_Softness_ev 0.20540207456095305

PM7_Chemical_Potential_ev -5.2575

PM7_Electronigativity_ev 5.2575

PM7_Back_Donation_Energy_ev -1.217125

PM7_Electrophilicity_ev 2.838790823662319

OPENEYE_Name (3~{R},5~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-5,14-dihydroxy-3-[(2~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C=O)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]3C)O[C@@H]3CC[C@@]4([C@](C3)(O)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3

InChI_3D 1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3/t18-,20+,21+,22+,23-,24+,25-,26-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-/m0/s1

AuxInfo 1/0/N:38,39,9,7,8,6,11,10,13,12,1,14,15,40,5,41,4,30,2,19,16,17,18,20,28,29,3,31,24,23,22,21,27,26,25,33,32,35,34,36,37,57,43,48,42,52,51,50,49,54,53,55,56,44,60,47,58,46,45,59/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;;;s21;s22;s20;s21;s22;s24;s23;s25;s14;s26;s27;s4s10s17;s11s16;s13s15s34;s12s18s35;s30;s35;s28;s29;d3;d4;s3s5;s29s32;s28s33;s30s31;s20;s21;s22;s23;s24;s26;s27;s36;s37;s40;s19s31;s25s32;s33s41;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-4.4487,1.5183,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;5.3113,.9776,0;7.7537,-4.8832,0;5.3172,-.0224,0;6.8935,-5.3933,0;.8675,.4975,0;4.4452,1.4776,0;7.7477,-3.8832,0;6.0186,-4.8985,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;6.8727,-3.3883,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;4.2914,-4.6167,0;5.5796,-1.8626,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;3.5732,-.0327,0;6.0037,-3.8935,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;9.4746,-4.5657,0;7.0391,.2899,0;8.0328,-6.7217,0;3.3177,2.8159,0;8.3332,-2.234,0;-5.31,3.0231,0;-5.8157,5.2664,0;3.3045,-4.4557,0;-1.852,1.3271,0;2.5912,.7997,0;6.2262,-2.6254,0;-10.73,5.675,0;-4.4498,1.0183,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;5.804,.8927,0;7.9293,-5.3513,0;5.49,-.4915,0;6.5759,-5.7795,0;1.0376,.0273,0;4.7662,1.8609,0;8.2407,-3.9666,0;5.8527,-5.3702,0;4.1294,-.9128,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;7.1915,-3.0031,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;4.2109,-5.1102,0;4.3719,-4.1232,0;5.961,-1.5393,0;5.1982,-2.1859,0;.9521,-1.8113,0;6.3988,2.7111,0;9.799,-4.9462,0;7.3623,-.0915,0;7.8669,-7.1934,0;3.4877,3.2861,0;8.8249,-2.1433,0;-5.7427,2.7725,0;-5.9443,5.7495,0;2.988,-4.8428,0;

Duplicates ChEBI192446_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.sdf

Formula	C₄₁H₆₂O₁₉
MW	858.93
InChIKey	NJSLEWLDVLXNKW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	60
Number_Rings	8
Number_Bonds	129
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	22
ONatoms	19
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-1.57
logP	-2.5724
PSA	301.05
MR	200.984
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-817.56366
PM7_Total_Energy_ev	-11483.86487
PM7_Electronic_Energy_ev	-141459.38247
PM7_Dipole_Debye	9.14467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.126
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	735.97
PM7_COSMO_Volue_cubic_ang	981.77
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	10.126
PM7_Energy_Gap_ev	9.737
PM7_Global_Hardness_ev	4.8685
PM7_Global_Softness_ev	0.20540207456095305
PM7_Chemical_Potential_ev	-5.2575
PM7_Electronigativity_ev	5.2575
PM7_Back_Donation_Energy_ev	-1.217125
PM7_Electrophilicity_ev	2.838790823662319
OPENEYE_Name	(3~{R},5~{S},8~{S},9~{R},10~{R},13~{R},14~{S},17~{R})-5,14-dihydroxy-3-[(2~{S},4~{R},5~{R},6~{S})-4-hydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)C=O)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3[C@H](O)C[C@H](O[C@H]3C)O[C@@H]3CC[C@@]4([C@](C3)(O)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)[C@H]([C@H]([C@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3
InChI_3D	1S/C41H62O19/c1-18-35(60-37-34(51)32(49)30(47)26(59-37)16-55-36-33(50)31(48)29(46)25(14-42)58-36)24(44)12-28(56-18)57-20-3-8-39(17-43)22-4-7-38(2)21(19-11-27(45)54-15-19)6-10-41(38,53)23(22)5-9-40(39,52)13-20/h11,17-18,20-26,28-37,42,44,46-53H,3-10,12-16H2,1-2H3/t18-,20+,21+,22+,23-,24+,25-,26-,28+,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-/m0/s1
AuxInfo	1/0/N:38,39,9,7,8,6,11,10,13,12,1,14,15,40,5,41,4,30,2,19,16,17,18,20,28,29,3,31,24,23,22,21,27,26,25,33,32,35,34,36,37,57,43,48,42,52,51,50,49,54,53,55,56,44,60,47,58,46,45,59/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;;;s21;s22;s20;s21;s22;s24;s23;s25;s14;s26;s27;s4s10s17;s11s16;s13s15s34;s12s18s35;s30;s35;s28;s29;d3;d4;s3s5;s29s32;s28s33;s30s31;s20;s21;s22;s23;s24;s26;s27;s36;s37;s40;s19s31;s25s32;s33s41;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;/rC:-10.9655,5.234,0;-10.5292,4.3325,0;-11.9558,5.0953,0;-4.4487,1.5183,0;-11.2502,3.6372,0;-8.8003,5.0382,0;-7.0552,2.0088,0;-5.3142,4.0279,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9305,2.5168,0;-7.9249,5.5421,0;-4.4446,3.5241,0;-.8675,.4975,0;-3.5777,2.0203,0;-8.8064,4.0253,0;-6.1851,2.5164,0;-6.1849,3.5265,0;-3.5748,1.0198,0;;5.3113,.9776,0;7.7537,-4.8832,0;5.3172,-.0224,0;6.8935,-5.3933,0;.8675,.4975,0;4.4452,1.4776,0;7.7477,-3.8832,0;6.0186,-4.8985,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;6.8727,-3.3883,0;-5.3136,2.0203,0;-7.9303,3.5269,0;-4.4433,2.5242,0;-7.055,4.0308,0;1.2132,2.441,0;-7.9329,4.5269,0;4.2914,-4.6167,0;5.5796,-1.8626,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;3.5732,-.0327,0;6.0037,-3.8935,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;9.4746,-4.5657,0;7.0391,.2899,0;8.0328,-6.7217,0;3.3177,2.8159,0;8.3332,-2.234,0;-5.31,3.0231,0;-5.8157,5.2664,0;3.3045,-4.4557,0;-1.852,1.3271,0;2.5912,.7997,0;6.2262,-2.6254,0;-10.73,5.675,0;-4.4498,1.0183,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-9.2931,4.9535,0;-8.97,5.5085,0;-6.7329,1.6265,0;-7.3766,1.6258,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1023,2.0472,0;-8.4229,2.604,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-1.0376,.0273,0;-1.36,.5838,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-8.9764,3.5551,0;-6.6186,2.7654,0;-6.6182,3.2769,0;-3.4033,.5502,0;-.321,-.3833,0;5.804,.8927,0;7.9293,-5.3513,0;5.49,-.4915,0;6.5759,-5.7795,0;1.0376,.0273,0;4.7662,1.8609,0;8.2407,-3.9666,0;5.8527,-5.3702,0;4.1294,-.9128,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;7.1915,-3.0031,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-8.4329,4.5256,0;-7.4329,4.5282,0;-7.9341,5.0269,0;4.2109,-5.1102,0;4.3719,-4.1232,0;5.961,-1.5393,0;5.1982,-2.1859,0;.9521,-1.8113,0;6.3988,2.7111,0;9.799,-4.9462,0;7.3623,-.0915,0;7.8669,-7.1934,0;3.4877,3.2861,0;8.8249,-2.1433,0;-5.7427,2.7725,0;-5.9443,5.7495,0;2.988,-4.8428,0;
Duplicates	ChEBI192446_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192446_s0.sdf