CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5650 (2421)

Formula C₂₉H₄₂O₉

MW 534.65

InChIKey QBILRDAMJUPXCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 85

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.57

logP 1.7792

PSA 142.75

MR 136.217

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.8204

PM7_Total_Energy_ev -6787.25363

PM7_Electronic_Energy_ev -71969.33509

PM7_Dipole_Debye 7.25438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.115

PM7_LUMO_Energy_ev -0.3

PM7_COSMO_Area_square_ang 471.99

PM7_COSMO_Volue_cubic_ang 641.7

PM7_Electron_Affinity_ev 0.3

PM7_Ionization_Energy_ev 10.115

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -5.2075

PM7_Electronigativity_ev 5.2075

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.7629196383087113

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-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)O)O)C=O)O)C)O

Canonical_SMILES O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O

InChI 1/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

InChI_3D 1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1

AuxInfo 1/0/N:28,29,9,7,8,6,11,10,13,12,1,14,15,5,4,22,2,19,16,17,18,20,3,23,21,25,24,26,27,31,34,30,35,36,37,32,33,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;s20;s21;s14;s4s10s17;s11s16;s13s15s24;s12s18s25;s22;s25;d3;d4;s3s5;s22s23;s20;s21;s26;s27;s19s23;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;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;/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;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-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;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;-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;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;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;.9521,-1.8113,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;

Duplicates ChEBI5650;ChEBI186156_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.sdf

Formula	C₂₉H₄₂O₉
MW	534.65
InChIKey	QBILRDAMJUPXCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	85
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.57
logP	1.7792
PSA	142.75
MR	136.217
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.8204
PM7_Total_Energy_ev	-6787.25363
PM7_Electronic_Energy_ev	-71969.33509
PM7_Dipole_Debye	7.25438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.115
PM7_LUMO_Energy_ev	-0.3
PM7_COSMO_Area_square_ang	471.99
PM7_COSMO_Volue_cubic_ang	641.7
PM7_Electron_Affinity_ev	0.3
PM7_Ionization_Energy_ev	10.115
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-5.2075
PM7_Electronigativity_ev	5.2075
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.7629196383087113
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-[(2~{R},4~{S},5~{S},6~{R})-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-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)O)O)C=O)O)C)O
Canonical_SMILES	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
InChI	1/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3
InChI_3D	1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
AuxInfo	1/0/N:28,29,9,7,8,6,11,10,13,12,1,14,15,5,4,22,2,19,16,17,18,20,3,23,21,25,24,26,27,31,34,30,35,36,37,32,33,38/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;;;;s9;s7;s6;s8;;;s2s6;s7;s8s17;s9s15;s14;s20;s21;s14;s4s10s17;s11s16;s13s15s24;s12s18s25;s22;s25;d3;d4;s3s5;s22s23;s20;s21;s26;s27;s19s23;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;s28;s28;s28;s29;s29;s29;s34;s35;s36;s37;/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;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-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;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;-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;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;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;.9521,-1.8113,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;
Duplicates	ChEBI5650;ChEBI186156_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5650.sdf