CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12843 (10612)

Formula C₃₂H₄₈O₉

MW 576.73

InChIKey JLPDBLFIVFSOCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 94

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 3.681

PSA 120.75

MR 150.447

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.7519

PM7_Total_Energy_ev -7237.48286

PM7_Electronic_Energy_ev -79460.43348

PM7_Dipole_Debye 5.23

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -0.11

PM7_COSMO_Area_square_ang 532.1

PM7_COSMO_Volue_cubic_ang 699

PM7_Electron_Affinity_ev 0.11

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 2.625203261734288

OPENEYE_Name [(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{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)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

SMILES C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)C)O)OC(=O)C

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

InChI 1/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3

InChI_3D 1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1

AuxInfo 1/0/N:29,28,31,30,32,6,7,9,8,11,10,1,12,13,14,5,23,4,2,16,19,17,18,20,21,3,24,15,22,26,25,27,34,33,37,38,41,35,36,39,40/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s8;s9;;;;s2;s6s12;s8;s7s17;s9s12;s13;s14s15;s20;s22;s13;s10s15;s11s16s17;s14s18s25;s4;s23;s25;s26;;d3;d4;s3s5;s23s24;s22;s27;s4s21;s19s24;s20s32;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:-4.2688,-3.9412,0;-5.1819,-4.3526,0;-3.5983,-4.6831,0;-8.5706,-5.5486,0;-5.0752,-5.3485,0;-5.4533,.7272,0;-6.0997,-.0423,0;-4.4115,-2.1058,0;-2.4916,.2069,0;-5.063,-2.8803,0;-3.1326,-.5678,0;-3.8224,1.3214,0;-.8675,.4975,0;-8.042,-2.3523,0;-6.7002,-3.4825,0;-4.4682,.5558,0;-4.7612,-1.1611,0;-5.7561,-.9866,0;-2.8364,1.1515,0;;-7.6968,-3.3016,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-6.058,-2.7056,0;-4.1221,-.3884,0;-6.4031,-1.7564,0;-8.574,-6.5486,0;1.2132,2.441,0;-7.0434,-2.5354,0;-5.1077,-.2193,0;1.2841,-1.5333,0;-2.6043,-4.5738,0;-9.4349,-5.0456,0;-4.0917,-5.5534,0;0,2.0104,0;2.5912,.7997,0;-7.4061,-.3224,0;-7.7028,-5.0516,0;-1.852,1.3271,0;.642,-.7667,0;-4.1663,-3.4518,0;-5.1258,-5.8459,0;-5.5752,-5.3498,0;-5.8864,.9771,0;-5.2829,1.1973,0;-6.5328,-.2922,0;-6.421,.3408,0;-3.9793,-1.8544,0;-4.0898,-2.4885,0;-2.0593,.4582,0;-2.1683,-.1745,0;-4.6302,-3.1306,0;-5.234,-3.3502,0;-2.6989,-.8166,0;-3.3041,-1.0375,0;-4.2553,1.5716,0;-3.6522,1.7915,0;-1.0376,.0273,0;-1.36,.5838,0;-8.5119,-2.5232,0;-8.2128,-1.8824,0;-6.8716,-3.9522,0;-3.9758,.4689,0;-4.2683,-1.2449,0;-5.5851,-1.4564,0;-2.8379,1.6515,0;-.321,-.3833,0;-8.1894,-3.3875,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-9.074,-6.5469,0;-8.074,-6.5503,0;-8.5757,-7.0486,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.9583,-2.0427,0;-7.1285,-3.0282,0;-7.5361,-2.4504,0;-5.0232,.2735,0;-5.1922,-.7122,0;-5.6005,-.1348,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;-7.9042,-.3657,0;

Duplicates DB12843

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.sdf

Formula	C₃₂H₄₈O₉
MW	576.73
InChIKey	JLPDBLFIVFSOCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	94
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	3.681
PSA	120.75
MR	150.447
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.7519
PM7_Total_Energy_ev	-7237.48286
PM7_Electronic_Energy_ev	-79460.43348
PM7_Dipole_Debye	5.23
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-0.11
PM7_COSMO_Area_square_ang	532.1
PM7_COSMO_Volue_cubic_ang	699
PM7_Electron_Affinity_ev	0.11
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	2.625203261734288
OPENEYE_Name	[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},16~{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)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES	C1=C(COC1=O)C2C(CC3(C2(CCC4C3CCC5C4(CCC(C5)OC6CC(C(C(O6)C)O)OC)C)C)O)OC(=O)C
Canonical_SMILES	CO[C@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)OC(=O)C)C)C)O[C@H]([C@@H]1O)C
InChI	1/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3
InChI_3D	1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
AuxInfo	1/0/N:29,28,31,30,32,6,7,9,8,11,10,1,12,13,14,5,23,4,2,16,19,17,18,20,21,3,24,15,22,26,25,27,34,33,37,38,41,35,36,39,40/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;s6;;;s8;s9;;;;s2;s6s12;s8;s7s17;s9s12;s13;s14s15;s20;s22;s13;s10s15;s11s16s17;s14s18s25;s4;s23;s25;s26;;d3;d4;s3s5;s23s24;s22;s27;s4s21;s19s24;s20s32;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s37;s38;/rC:-4.2688,-3.9412,0;-5.1819,-4.3526,0;-3.5983,-4.6831,0;-8.5706,-5.5486,0;-5.0752,-5.3485,0;-5.4533,.7272,0;-6.0997,-.0423,0;-4.4115,-2.1058,0;-2.4916,.2069,0;-5.063,-2.8803,0;-3.1326,-.5678,0;-3.8224,1.3214,0;-.8675,.4975,0;-8.042,-2.3523,0;-6.7002,-3.4825,0;-4.4682,.5558,0;-4.7612,-1.1611,0;-5.7561,-.9866,0;-2.8364,1.1515,0;;-7.6968,-3.3016,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-6.058,-2.7056,0;-4.1221,-.3884,0;-6.4031,-1.7564,0;-8.574,-6.5486,0;1.2132,2.441,0;-7.0434,-2.5354,0;-5.1077,-.2193,0;1.2841,-1.5333,0;-2.6043,-4.5738,0;-9.4349,-5.0456,0;-4.0917,-5.5534,0;0,2.0104,0;2.5912,.7997,0;-7.4061,-.3224,0;-7.7028,-5.0516,0;-1.852,1.3271,0;.642,-.7667,0;-4.1663,-3.4518,0;-5.1258,-5.8459,0;-5.5752,-5.3498,0;-5.8864,.9771,0;-5.2829,1.1973,0;-6.5328,-.2922,0;-6.421,.3408,0;-3.9793,-1.8544,0;-4.0898,-2.4885,0;-2.0593,.4582,0;-2.1683,-.1745,0;-4.6302,-3.1306,0;-5.234,-3.3502,0;-2.6989,-.8166,0;-3.3041,-1.0375,0;-4.2553,1.5716,0;-3.6522,1.7915,0;-1.0376,.0273,0;-1.36,.5838,0;-8.5119,-2.5232,0;-8.2128,-1.8824,0;-6.8716,-3.9522,0;-3.9758,.4689,0;-4.2683,-1.2449,0;-5.5851,-1.4564,0;-2.8379,1.6515,0;-.321,-.3833,0;-8.1894,-3.3875,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-9.074,-6.5469,0;-8.074,-6.5503,0;-8.5757,-7.0486,0;1.6824,2.2682,0;.744,2.6139,0;1.3861,2.9102,0;-6.9583,-2.0427,0;-7.1285,-3.0282,0;-7.5361,-2.4504,0;-5.0232,.2735,0;-5.1922,-.7122,0;-5.6005,-.1348,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;-7.9042,-.3657,0;
Duplicates	DB12843
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12843.sdf