CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00834 (944)

Formula C₂₉H₃₅NO₂

MW 429.6

InChIKey VKHAHZOOUSRJNA-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 3

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 5.4065

PSA 40.54

MR 131.653

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.57878

PM7_Total_Energy_ev -4809.9659

PM7_Electronic_Energy_ev -48145.1479

PM7_Dipole_Debye 5.55661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.784

PM7_LUMO_Energy_ev -0.278

PM7_COSMO_Area_square_ang 444.86

PM7_COSMO_Volue_cubic_ang 550.45

PM7_Electron_Affinity_ev 0.278

PM7_Ionization_Energy_ev 7.784

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -4.031

PM7_Electronigativity_ev 4.031

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.1647962962962963

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

SMILES C(#CC)C1(CCC2C1(CC(C3=C4C(=CC(=O)CC4)CCC32)c5ccc(cc5)N(C)C)C)O

Canonical_SMILES CC#C[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/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3

InChI_3D 1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

AuxInfo 1/0/N:26,27,28,29,2,3,4,14,5,6,16,17,15,18,1,19,9,20,7,10,8,13,11,22,21,23,12,25,24,30,31,32/E:(3,4)(6,7)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;d9;s10;d11;s9;s10;s11;s13s15;s14;;s18;;s7s12s20;s12s17;s18s22;s1s19;s20s23s24;s2;s25;;;s8s28s29;d13;s24;s3;s4;s5;s6;s9;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;s32;/rC:6.3461,4.3663,0;6.9904,5.1312,0;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;5.2187,3.0279,0;4.349,2.5184,0;7.6346,5.896,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;1.225,6.2881,0;-.8653,-.5013,0;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;8.017,5.5739,0;7.2522,6.2181,0;7.9567,6.2784,0;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 DB00834

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.sdf

Formula	C₂₉H₃₅NO₂
MW	429.6
InChIKey	VKHAHZOOUSRJNA-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	3
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	5.4065
PSA	40.54
MR	131.653
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.57878
PM7_Total_Energy_ev	-4809.9659
PM7_Electronic_Energy_ev	-48145.1479
PM7_Dipole_Debye	5.55661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.784
PM7_LUMO_Energy_ev	-0.278
PM7_COSMO_Area_square_ang	444.86
PM7_COSMO_Volue_cubic_ang	550.45
PM7_Electron_Affinity_ev	0.278
PM7_Ionization_Energy_ev	7.784
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-4.031
PM7_Electronigativity_ev	4.031
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.1647962962962963
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C(#CC)C1(CCC2C1(CC(C3=C4C(=CC(=O)CC4)CCC32)c5ccc(cc5)N(C)C)C)O
Canonical_SMILES	CC#C[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/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
InChI_3D	1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1
AuxInfo	1/0/N:26,27,28,29,2,3,4,14,5,6,16,17,15,18,1,19,9,20,7,10,8,13,11,22,21,23,12,25,24,30,31,32/E:(3,4)(6,7)(9,10)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;s3d4;s5d6;;d9;s10;d11;s9;s10;s11;s13s15;s14;;s18;;s7s12s20;s12s17;s18s22;s1s19;s20s23s24;s2;s25;;;s8s28s29;d13;s24;s3;s4;s5;s6;s9;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;s32;/rC:6.3461,4.3663,0;6.9904,5.1312,0;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;5.2187,3.0279,0;4.349,2.5184,0;7.6346,5.896,0;5.2163,2.0206,0;1.8678,7.0542,0;.2402,6.4618,0;1.225,6.2881,0;-.8653,-.5013,0;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;8.017,5.5739,0;7.2522,6.2181,0;7.9567,6.2784,0;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	DB00834
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00834.sdf