CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4037 (1635)

Formula C₃₀H₄₄O₉

MW 548.67

InChIKey XQCGNURMLWFQJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 88

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.32

logP 2.4333

PSA 131.75

MR 140.947

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.25464

PM7_Total_Energy_ev -6936.58467

PM7_Electronic_Energy_ev -74492.98746

PM7_Dipole_Debye 9.7128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.84

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 495.22

PM7_COSMO_Volue_cubic_ang 657.1

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 9.84

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.9595

PM7_Electronigativity_ev 4.9595

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.5198893812109415

OPENEYE_Name (3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-dihydroxy-3-[(2~{R},4~{S},5~{R},6~{R})-5-hydroxy-4-methoxy-6-methyl-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)O)OC)C=O)O)C)O

Canonical_SMILES CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C

InChI 1/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3

InChI_3D 1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1

AuxInfo 1/0/N:28,29,30,9,7,8,6,11,10,13,12,1,14,15,5,4,22,2,19,16,17,18,20,3,23,21,25,24,26,27,32,31,35,36,37,39,33,34,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;s27;s19s23;s20s30;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;s30;s30;s30;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;1.2841,-1.5333,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;0,2.0104,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-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;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;

Duplicates ChEBI4037

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.sdf

Formula	C₃₀H₄₄O₉
MW	548.67
InChIKey	XQCGNURMLWFQJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	88
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.32
logP	2.4333
PSA	131.75
MR	140.947
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.25464
PM7_Total_Energy_ev	-6936.58467
PM7_Electronic_Energy_ev	-74492.98746
PM7_Dipole_Debye	9.7128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.84
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	495.22
PM7_COSMO_Volue_cubic_ang	657.1
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	9.84
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.9595
PM7_Electronigativity_ev	4.9595
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.5198893812109415
OPENEYE_Name	(3~{S},5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-5,14-dihydroxy-3-[(2~{R},4~{S},5~{R},6~{R})-5-hydroxy-4-methoxy-6-methyl-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)O)OC)C=O)O)C)O
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@@H]([C@H]1O)C
InChI	1/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3
InChI_3D	1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
AuxInfo	1/0/N:28,29,30,9,7,8,6,11,10,13,12,1,14,15,5,4,22,2,19,16,17,18,20,3,23,21,25,24,26,27,32,31,35,36,37,39,33,34,38/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;s26;s27;s19s23;s20s30;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;s30;s30;s30;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;1.2841,-1.5333,0;-12.6479,5.817,0;-3.5815,2.0163,0;-12.1359,4.1112,0;0,2.0104,0;2.5912,.7997,0;-5.31,3.0231,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-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;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;-5.7427,2.7725,0;-5.9443,5.7495,0;
Duplicates	ChEBI4037
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/ChEBI4037.sdf