CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01216 (1425)

Formula C₂₃H₃₆N₂O₂

MW 372.55

InChIKey DBEPLOCGEIEOCV-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 4.5342

PSA 58.2

MR 113.181

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.62001

PM7_Total_Energy_ev -4275.982

PM7_Electronic_Energy_ev -40665.34179

PM7_Dipole_Debye 4.00514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 383.59

PM7_COSMO_Volue_cubic_ang 489.67

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 2.398505122308175

OPENEYE_Name (1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-~{tert}-butyl-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

SMILES C1=CC2(C3CCC4(C(CCC4C3CCC2NC1=O)C(=O)NC(C)(C)C)C)C

Canonical_SMILES O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C)(C)C)C)C

InChI 1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/f/h24-25H

InChI_3D 1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1

AuxInfo 1/1/N:20,21,22,19,18,7,6,5,9,8,1,10,2,12,14,13,11,15,3,4,23,17,16,24,25,26,27/E:(1,2,3)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s7;s8;s4s5;s7;s8s12;s6s12;s9;s2s13s15;s10s11s14;s16;s17;;;;s20s21s22;s3s15;s4s23;d3;d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;7.2944,6.8363,0;5.8853,6.7157,0;7.415,5.4273,0;6.6501,6.0715,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.6768,6.5142,0;6.912,7.1584,0;7.6165,7.2187,0;6.2074,7.0982,0;5.5632,6.3333,0;5.5029,7.0379,0;7.0928,5.0448,0;7.7371,5.8097,0;7.7974,5.1051,0;.8677,-.9977,0;5.5137,5.3944,0;

Duplicates DB01216

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.sdf

Formula	C₂₃H₃₆N₂O₂
MW	372.55
InChIKey	DBEPLOCGEIEOCV-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	4.5342
PSA	58.2
MR	113.181
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.62001
PM7_Total_Energy_ev	-4275.982
PM7_Electronic_Energy_ev	-40665.34179
PM7_Dipole_Debye	4.00514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	383.59
PM7_COSMO_Volue_cubic_ang	489.67
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	2.398505122308175
OPENEYE_Name	(1~{S},3~{a}~{S},3~{b}~{S},5~{a}~{R},9~{a}~{R},9~{b}~{S},11~{a}~{S})-~{N}-~{tert}-butyl-9~{a},11~{a}-dimethyl-7-oxo-1,2,3,3~{a},3~{b},4,5,5~{a},6,9~{b},10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILES	C1=CC2(C3CCC4(C(CCC4C3CCC2NC1=O)C(=O)NC(C)(C)C)C)C
Canonical_SMILES	O=C1C=C[C@]2([C@H](N1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)NC(C)(C)C)C)C
InChI	1/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/f/h24-25H
InChI_3D	1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
AuxInfo	1/1/N:20,21,22,19,18,7,6,5,9,8,1,10,2,12,14,13,11,15,3,4,23,17,16,24,25,26,27/E:(1,2,3)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;;;s7;s8;s4s5;s7;s8s12;s6s12;s9;s2s13s15;s10s11s14;s16;s17;;;;s20s21s22;s3s15;s4s23;d3;d4;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;/rC:0,1.0056,0;.8679,1.5135,0;;6.3461,4.3663,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;7.2944,6.8363,0;5.8853,6.7157,0;7.415,5.4273,0;6.6501,6.0715,0;.8679,-.4977,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;-.4337,1.2543,0;.8679,2.0135,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5054,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;1.3044,.2505,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.6768,6.5142,0;6.912,7.1584,0;7.6165,7.2187,0;6.2074,7.0982,0;5.5632,6.3333,0;5.5029,7.0379,0;7.0928,5.0448,0;7.7371,5.8097,0;7.7974,5.1051,0;.8677,-.9977,0;5.5137,5.3944,0;
Duplicates	DB01216
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01216.sdf