CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08867 (8499)

Formula C₂₈H₃₅NO₃

MW 433.59

InChIKey HKDLNTKNLJPAIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 4.9722

PSA 57.61

MR 128.884

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.39785

PM7_Total_Energy_ev -4983.72627

PM7_Electronic_Energy_ev -49823.16894

PM7_Dipole_Debye 5.84027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.916

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 428.35

PM7_COSMO_Volue_cubic_ang 548.88

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 7.916

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -4.1405

PM7_Electronigativity_ev 4.1405

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 2.2703933584955633

OPENEYE_Name (8~{S},11~{R},13~{S},14~{S},17~{R})-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-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)(C(=O)C)O)N(C)C

Canonical_SMILES O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(O)C(=O)C)C)c1ccc(cc1)N(C)C

InChI 1/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3

InChI_3D 1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1

AuxInfo 1/0/N:25,26,27,28,1,2,13,3,4,15,16,14,17,18,7,19,12,5,8,6,11,9,21,20,22,10,24,23,29,31,30,32/E:(3,4)(5,6)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;s8;s9;s11s14;s13;;s17;;s5s10s19;s10s16;s17s21;s12s18;s19s22s23;s12;s24;;;s6s27s28;d11;d12;s23;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;/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;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;7.3306,4.1908,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;1.225,6.2881,0;-.8653,-.5013,0;6.0059,5.3067,0;4.5742,3.7925,0;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;7.2428,3.6986,0;7.8228,4.1031,0;7.4184,4.6831,0;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;4.7442,4.2627,0;

Duplicates DB08867

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.sdf

Formula	C₂₈H₃₅NO₃
MW	433.59
InChIKey	HKDLNTKNLJPAIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	4.9722
PSA	57.61
MR	128.884
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.39785
PM7_Total_Energy_ev	-4983.72627
PM7_Electronic_Energy_ev	-49823.16894
PM7_Dipole_Debye	5.84027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.916
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	428.35
PM7_COSMO_Volue_cubic_ang	548.88
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	7.916
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-4.1405
PM7_Electronigativity_ev	4.1405
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	2.2703933584955633
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{R})-17-acetyl-11-[4-(dimethylamino)phenyl]-17-hydroxy-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)(C(=O)C)O)N(C)C
Canonical_SMILES	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(O)C(=O)C)C)c1ccc(cc1)N(C)C
InChI	1/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3
InChI_3D	1S/C28H35NO3/c1-17(30)28(32)14-13-25-23-11-7-19-15-21(31)10-12-22(19)26(23)24(16-27(25,28)2)18-5-8-20(9-6-18)29(3)4/h5-6,8-9,15,23-25,32H,7,10-14,16H2,1-4H3/t23-,24+,25-,27-,28-/m0/s1
AuxInfo	1/0/N:25,26,27,28,1,2,13,3,4,15,16,14,17,18,7,19,12,5,8,6,11,9,21,20,22,10,24,23,29,31,30,32/E:(3,4)(5,6)(8,9)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;;s8;s9;s11s14;s13;;s17;;s5s10s19;s10s16;s17s21;s12s18;s19s22s23;s12;s24;;;s6s27s28;d11;d12;s23;s1;s2;s3;s4;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s32;/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;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;7.3306,4.1908,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;1.225,6.2881,0;-.8653,-.5013,0;6.0059,5.3067,0;4.5742,3.7925,0;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;7.2428,3.6986,0;7.8228,4.1031,0;7.4184,4.6831,0;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;4.7442,4.2627,0;
Duplicates	DB08867
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08867.sdf