CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09262 (8914)

Formula C₂₀H₂₁N₃O

MW 319.41

InChIKey SQKXYSGRELMAAU-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.7535

PSA 60.91

MR 94.6404

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.86938

PM7_Total_Energy_ev -3593.20232

PM7_Electronic_Energy_ev -29454.8923

PM7_Dipole_Debye 6.55353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 336.78

PM7_COSMO_Volue_cubic_ang 405.97

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.728

PM7_Global_Hardness_ev 4.364

PM7_Global_Softness_ev 0.229147571035747

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.091

PM7_Electrophilicity_ev 2.552520623281393

OPENEYE_Name 4-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3ccnc3C

Canonical_SMILES NC(=O)C(c1ccccc1)(c1ccccc1)CCn1ccnc1C

InChI 1/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)/f/h21H2

InChI_3D 1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,8,9,10,18,11,19,12,15,13,14,16,20,23,21,22,24/E:(2,3)(4,5,6,7)(8,9,10,11)(17,18)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;s18;s13s14s16s18;s11d15;s12s15s19;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s19;s19;s23;s23;/rC:4.2565,4.5483,0;.4904,8.303,0;3.7603,3.6801,0;3.7577,5.4151,0;1.3586,7.8068,0;-.3764,7.8042,0;2.7551,3.6786,0;2.7525,5.4135,0;1.3602,6.8016,0;-.3748,6.799,0;;-.3065,.9519,0;2.2461,4.5453,0;.4934,6.2926,0;1.3131,.9519,0;-.5039,4.5411,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;-1.0026,3.6743,0;-1.0052,5.4063,0;4.7565,4.5491,0;.4896,8.803,0;4.0116,3.2478,0;4.0077,5.8481,0;1.7909,8.0581,0;-.8094,8.0541,0;2.5071,3.2444,0;2.5031,5.8469,0;1.7943,6.5536,0;-.8082,6.5496,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.7519,3.2416,0;-1.5026,3.6735,0;

Duplicates DB09262

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.sdf

Formula	C₂₀H₂₁N₃O
MW	319.41
InChIKey	SQKXYSGRELMAAU-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.7535
PSA	60.91
MR	94.6404
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.86938
PM7_Total_Energy_ev	-3593.20232
PM7_Electronic_Energy_ev	-29454.8923
PM7_Dipole_Debye	6.55353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	336.78
PM7_COSMO_Volue_cubic_ang	405.97
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.728
PM7_Global_Hardness_ev	4.364
PM7_Global_Softness_ev	0.229147571035747
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.091
PM7_Electrophilicity_ev	2.552520623281393
OPENEYE_Name	4-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3ccnc3C
Canonical_SMILES	NC(=O)C(c1ccccc1)(c1ccccc1)CCn1ccnc1C
InChI	1/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)/f/h21H2
InChI_3D	1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,8,9,10,18,11,19,12,15,13,14,16,20,23,21,22,24/E:(2,3)(4,5,6,7)(8,9,10,11)(17,18)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;s18;s13s14s16s18;s11d15;s12s15s19;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s19;s19;s23;s23;/rC:4.2565,4.5483,0;.4904,8.303,0;3.7603,3.6801,0;3.7577,5.4151,0;1.3586,7.8068,0;-.3764,7.8042,0;2.7551,3.6786,0;2.7525,5.4135,0;1.3602,6.8016,0;-.3748,6.799,0;;-.3065,.9519,0;2.2461,4.5453,0;.4934,6.2926,0;1.3131,.9519,0;-.5039,4.5411,0;2.2646,1.2597,0;.4976,3.5426,0;.4992,2.5426,0;.4961,4.5426,0;1.0014,0,0;.5007,1.5426,0;-1.0026,3.6743,0;-1.0052,5.4063,0;4.7565,4.5491,0;.4896,8.803,0;4.0116,3.2478,0;4.0077,5.8481,0;1.7909,8.0581,0;-.8094,8.0541,0;2.5071,3.2444,0;2.5031,5.8469,0;1.7943,6.5536,0;-.8082,6.5496,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.0024,3.5418,0;.9976,3.5434,0;.9992,2.5434,0;-.0008,2.5418,0;-.7519,3.2416,0;-1.5026,3.6735,0;
Duplicates	DB09262
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09262.sdf