CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05253 (5378)

Formula C₃₁H₃₉NO₅

MW 505.65

InChIKey JVBGZFRPTRKSBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.66

logP 5.1695

PSA 72.91

MR 144.513

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.52642

PM7_Total_Energy_ev -5996.27513

PM7_Electronic_Energy_ev -63975.04156

PM7_Dipole_Debye 4.9934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.826

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 485.96

PM7_COSMO_Volue_cubic_ang 632.02

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 7.826

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -4.0815

PM7_Electronigativity_ev 4.0815

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 2.2244147750033383

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

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

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

InChI 1/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3

InChI_3D 1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1

AuxInfo 1/0/N:26,27,28,29,30,1,2,14,3,4,16,17,15,18,19,7,20,31,13,5,8,6,11,9,22,21,23,12,10,25,24,32,35,33,34,37,36/E:(3,4)(6,7)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;;s8;s9;s11s15;s14;;s18;;s5s10s20;s10s17;s18s22;s12s19;s20s23s24;s13;s25;;;;s12;s6s28s29;d11;d12;d13;s13s24;s30s31;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/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;;6.3461,4.3663,0;4.9141,4.733,0;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;5.2187,3.0279,0;4.349,2.5184,0;4.2697,5.4976,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;9.2995,3.8398,0;7.3306,4.1908,0;1.225,6.2881,0;-.8653,-.5013,0;6.0059,5.3067,0;5.8986,4.9088,0;4.5742,3.7925,0;8.3151,4.0153,0;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;4.652,5.8198,0;3.8874,5.1753,0;3.9474,5.8799,0;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;9.2118,3.3475,0;9.3873,4.332,0;9.7918,3.752,0;7.2428,3.6986,0;7.4184,4.6831,0;

Duplicates DB05253

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.sdf

Formula	C₃₁H₃₉NO₅
MW	505.65
InChIKey	JVBGZFRPTRKSBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.66
logP	5.1695
PSA	72.91
MR	144.513
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.52642
PM7_Total_Energy_ev	-5996.27513
PM7_Electronic_Energy_ev	-63975.04156
PM7_Dipole_Debye	4.9934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.826
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	485.96
PM7_COSMO_Volue_cubic_ang	632.02
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	7.826
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-4.0815
PM7_Electronigativity_ev	4.0815
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	2.2244147750033383
OPENEYE_Name	[(8~{S},11~{R},13~{S},14~{S},17~{R})-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C(=O)COC)OC(=O)C)N(C)C
Canonical_SMILES	COCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@H]21)OC(=O)C
InChI	1/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3
InChI_3D	1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1
AuxInfo	1/0/N:26,27,28,29,30,1,2,14,3,4,16,17,15,18,19,7,20,31,13,5,8,6,11,9,22,21,23,12,10,25,24,32,35,33,34,37,36/E:(3,4)(6,7)(9,10)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;;s8;s9;s11s15;s14;;s18;;s5s10s20;s10s17;s18s22;s12s19;s20s23s24;s13;s25;;;;s12;s6s28s29;d11;d12;d13;s13s24;s30s31;s1;s2;s3;s4;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/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;;6.3461,4.3663,0;4.9141,4.733,0;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;5.2187,3.0279,0;4.349,2.5184,0;4.2697,5.4976,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;9.2995,3.8398,0;7.3306,4.1908,0;1.225,6.2881,0;-.8653,-.5013,0;6.0059,5.3067,0;5.8986,4.9088,0;4.5742,3.7925,0;8.3151,4.0153,0;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;4.652,5.8198,0;3.8874,5.1753,0;3.9474,5.8799,0;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;9.2118,3.3475,0;9.3873,4.332,0;9.7918,3.752,0;7.2428,3.6986,0;7.4184,4.6831,0;
Duplicates	DB05253
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05253.sdf