CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4351_t1 (1708)

Formula C₃₀H₄₂O₉

MW 546.66

InChIKey VWVNEVMJJOFEPL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 86

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2

logP 2.4974

PSA 128.59

MR 139.948

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -370.54474

PM7_Total_Energy_ev -6909.5858

PM7_Electronic_Energy_ev -71280.76824

PM7_Dipole_Debye 4.66161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 500.95

PM7_COSMO_Volue_cubic_ang 650.91

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 9.158

PM7_Global_Hardness_ev 4.579

PM7_Global_Softness_ev 0.21838829438742083

PM7_Chemical_Potential_ev -5.369

PM7_Electronigativity_ev 5.369

PM7_Back_Donation_Energy_ev -1.14475

PM7_Electrophilicity_ev 3.1476480672635945

OPENEYE_Name (3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12-dione

SMILES C1=C(COC1=O)C2CCC3(C2(C(=O)C(=O)C4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)C)O

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

InChI 1/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,32,35H,5-10,12-14H2,1-4H3

InChI_3D 1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,32,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,24+,25-,28-,29-,30-/m0/s1

AuxInfo 1/0/N:27,28,29,30,10,8,11,9,12,13,1,14,15,7,22,3,18,19,16,17,20,6,23,4,21,2,5,24,25,26,32,36,35,31,37,39,33,34,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s2;s1;s3;;;s8;;s11;s9;;;s3s9;s4s8;s10s14;s11s14;s15;s20;s21;s15;s4s12s18;s5s16;s13s17s25;s22;s24;s25;;d5;d6;s6s7;s22s23;d2;s21;s26;s19s23;s20s30;s1;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:-10.9655,5.234,0;-7.0552,2.0088,0;-10.5292,4.3325,0;-6.1851,2.5164,0;-7.9305,2.5168,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-5.3142,4.0279,0;-8.8003,5.0382,0;-4.4446,3.5241,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-3.5777,2.0203,0;-.8675,.4975,0;-8.8064,4.0253,0;-6.1849,3.5265,0;-4.4433,2.5242,0;-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;-7.055,4.0308,0;1.2132,2.441,0;-6.829,1.1451,0;-7.9329,4.5269,0;1.2841,-1.5333,0;-8.7972,2.0178,0;-12.6479,5.817,0;-12.1359,4.1112,0;0,2.0104,0;-7.054,1.0088,0;2.5912,.7997,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-10.73,5.675,0;-5.7528,2.7676,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-1.0376,.0273,0;-1.36,.5838,0;-8.9764,3.5551,0;-6.6182,3.2769,0;-4.4439,2.0242,0;-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;-6.5789,.7121,0;-7.0791,1.5781,0;-7.262,.895,0;-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;-5.9443,5.7495,0;

Duplicates ChEBI4351_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.sdf

Formula	C₃₀H₄₂O₉
MW	546.66
InChIKey	VWVNEVMJJOFEPL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	86
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2
logP	2.4974
PSA	128.59
MR	139.948
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-370.54474
PM7_Total_Energy_ev	-6909.5858
PM7_Electronic_Energy_ev	-71280.76824
PM7_Dipole_Debye	4.66161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	500.95
PM7_COSMO_Volue_cubic_ang	650.91
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	9.158
PM7_Global_Hardness_ev	4.579
PM7_Global_Softness_ev	0.21838829438742083
PM7_Chemical_Potential_ev	-5.369
PM7_Electronigativity_ev	5.369
PM7_Back_Donation_Energy_ev	-1.14475
PM7_Electrophilicity_ev	3.1476480672635945
OPENEYE_Name	(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-14-hydroxy-3-[(2~{R},4~{S},5~{S},6~{S})-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2~{H}-furan-3-yl)-1,2,3,4,5,6,7,8,9,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12-dione
SMILES	C1=C(COC1=O)C2CCC3(C2(C(=O)C(=O)C4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)C)O
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3C(=O)C(=O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O)C
InChI	1/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,32,35H,5-10,12-14H2,1-4H3
InChI_3D	1S/C30H42O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,32,35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,24+,25-,28-,29-,30-/m0/s1
AuxInfo	1/0/N:27,28,29,30,10,8,11,9,12,13,1,14,15,7,22,3,18,19,16,17,20,6,23,4,21,2,5,24,25,26,32,36,35,31,37,39,33,34,38/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s2;s1;s3;;;s8;;s11;s9;;;s3s9;s4s8;s10s14;s11s14;s15;s20;s21;s15;s4s12s18;s5s16;s13s17s25;s22;s24;s25;;d5;d6;s6s7;s22s23;d2;s21;s26;s19s23;s20s30;s1;s4;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;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;s37;/rC:-10.9655,5.234,0;-7.0552,2.0088,0;-10.5292,4.3325,0;-6.1851,2.5164,0;-7.9305,2.5168,0;-11.9558,5.0953,0;-11.2502,3.6372,0;-5.3142,4.0279,0;-8.8003,5.0382,0;-4.4446,3.5241,0;-4.4456,.517,0;-5.3195,1.0147,0;-7.9249,5.5421,0;-3.5777,2.0203,0;-.8675,.4975,0;-8.8064,4.0253,0;-6.1849,3.5265,0;-4.4433,2.5242,0;-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;-7.055,4.0308,0;1.2132,2.441,0;-6.829,1.1451,0;-7.9329,4.5269,0;1.2841,-1.5333,0;-8.7972,2.0178,0;-12.6479,5.817,0;-12.1359,4.1112,0;0,2.0104,0;-7.054,1.0088,0;2.5912,.7997,0;-5.8157,5.2664,0;-1.852,1.3271,0;.642,-.7667,0;-10.73,5.675,0;-5.7528,2.7676,0;-11.5306,3.2233,0;-10.8676,3.3153,0;-5.6351,4.4113,0;-4.9923,4.4105,0;-9.2931,4.9535,0;-8.97,5.5085,0;-4.2733,3.9939,0;-3.9522,3.4375,0;-4.1235,.1346,0;-4.7655,.1327,0;-5.4895,.5445,0;-5.8117,1.1025,0;-8.1744,5.9755,0;-7.4916,5.7916,0;-3.4061,2.4899,0;-3.0852,1.9339,0;-1.0376,.0273,0;-1.36,.5838,0;-8.9764,3.5551,0;-6.6182,3.2769,0;-4.4439,2.0242,0;-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;-6.5789,.7121,0;-7.0791,1.5781,0;-7.262,.895,0;-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;-5.9443,5.7495,0;
Duplicates	ChEBI4351_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4351_t1.sdf