CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12637 (10412)

Formula C₂₉H₃₉NO₃

MW 449.63

InChIKey IEXUMDBQLIVNHZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 5.1557

PSA 60.77

MR 134.653

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.37034

PM7_Total_Energy_ev -5161.03595

PM7_Electronic_Energy_ev -52370.09201

PM7_Dipole_Debye 7.58923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.935

PM7_LUMO_Energy_ev -0.262

PM7_COSMO_Area_square_ang 461.27

PM7_COSMO_Volue_cubic_ang 577.4

PM7_Electron_Affinity_ev 0.262

PM7_Ionization_Energy_ev 7.935

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.0985

PM7_Electronigativity_ev 4.0985

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.1891961748989965

OPENEYE_Name (8~{S},11~{R},13~{R},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(CCCO)O)N(C)C

Canonical_SMILES OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21

InChI 1/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3

InChI_3D 1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1

AuxInfo 1/0/N:24,25,26,28,1,2,12,3,4,14,15,13,16,27,17,29,7,18,5,8,6,11,9,20,19,21,10,22,23,30,33,31,32/E:(2,3)(5,6)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s8;s9;s11s13;s12;;s16;;s5s10s18;s10s15;s16s20;s18s21;s17s22;s22;;;s23;s27;s28;s6s25s26;d11;s23;s29;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:2.8997,4.2235,0;1.2693,3.6301,0;2.5559,5.1681,0;.9255,4.5746,0;2.2547,3.4593,0;1.567,5.3484,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;6.3461,4.3663,0;6.9904,5.1312,0;7.6346,5.896,0;1.225,6.2881,0;-.8653,-.5013,0;4.5742,3.7925,0;8.2788,6.6608,0;3.392,4.136,0;.9485,3.2466,0;2.8784,5.5501,0;.4328,4.66,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.4847,7.3756,0;2.1892,7.4372,0;2.2508,6.7328,0;.327,6.9542,0;.1534,5.9693,0;-.2522,6.5486,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6079,5.4533,0;7.3728,4.809,0;7.2522,6.2181,0;8.017,5.5739,0;4.7442,4.2627,0;8.1087,7.131,0;

Duplicates DB12637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.sdf

Formula	C₂₉H₃₉NO₃
MW	449.63
InChIKey	IEXUMDBQLIVNHZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	5.1557
PSA	60.77
MR	134.653
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.37034
PM7_Total_Energy_ev	-5161.03595
PM7_Electronic_Energy_ev	-52370.09201
PM7_Dipole_Debye	7.58923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.935
PM7_LUMO_Energy_ev	-0.262
PM7_COSMO_Area_square_ang	461.27
PM7_COSMO_Volue_cubic_ang	577.4
PM7_Electron_Affinity_ev	0.262
PM7_Ionization_Energy_ev	7.935
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.0985
PM7_Electronigativity_ev	4.0985
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.1891961748989965
OPENEYE_Name	(8~{S},11~{R},13~{R},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(3-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(CCCO)O)N(C)C
Canonical_SMILES	OCCC[C@@]1(O)CC[C@@H]2[C@@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21
InChI	1/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3
InChI_3D	1S/C29H39NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h5-6,8-9,17,24-26,31,33H,4,7,10-16,18H2,1-3H3/t24-,25+,26-,28+,29+/m0/s1
AuxInfo	1/0/N:24,25,26,28,1,2,12,3,4,14,15,13,16,27,17,29,7,18,5,8,6,11,9,20,19,21,10,22,23,30,33,31,32/E:(2,3)(5,6)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s8;s9;s11s13;s12;;s16;;s5s10s18;s10s15;s16s20;s18s21;s17s22;s22;;;s23;s27;s28;s6s25s26;d11;s23;s29;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s32;s33;/rC:2.8997,4.2235,0;1.2693,3.6301,0;2.5559,5.1681,0;.9255,4.5746,0;2.2547,3.4593,0;1.567,5.3484,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;6.3461,4.3663,0;6.9904,5.1312,0;7.6346,5.896,0;1.225,6.2881,0;-.8653,-.5013,0;4.5742,3.7925,0;8.2788,6.6608,0;3.392,4.136,0;.9485,3.2466,0;2.8784,5.5501,0;.4328,4.66,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;1.4847,7.3756,0;2.1892,7.4372,0;2.2508,6.7328,0;.327,6.9542,0;.1534,5.9693,0;-.2522,6.5486,0;5.9637,4.6885,0;6.7285,4.0442,0;6.6079,5.4533,0;7.3728,4.809,0;7.2522,6.2181,0;8.017,5.5739,0;4.7442,4.2627,0;8.1087,7.131,0;
Duplicates	DB12637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12637.sdf