CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102132_m2 (2298)

Formula C₂₂H₂₆N₃O

MW 348.47

InChIKey OMKHKRVRNMNVFH-JTOQSNOUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.461

PSA 52.95

MR 105.311

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.49715

PM7_Total_Energy_ev -3900.84407

PM7_Electronic_Energy_ev -34075.48103

PM7_Dipole_Debye 11.12451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.956

PM7_LUMO_Energy_ev -3.81

PM7_COSMO_Area_square_ang 373.92

PM7_COSMO_Volue_cubic_ang 451.35

PM7_Electron_Affinity_ev 3.81

PM7_Ionization_Energy_ev 11.956

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -7.883

PM7_Electronigativity_ev 7.883

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 7.628491161306163

OPENEYE_Name 4-(3-ethyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)CC

Canonical_SMILES CCn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C22H25N3O/c1-3-24-16-17-25(18(24)2)15-14-22(21(23)26,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-17H,3,14-15H2,1-2H3,(H-,23,26)/p+1/fC22H26N3O/h23H2/q+1

InChI_3D 1S/C22H26N3O/c1-3-24-16-17-25(18(24)2)15-14-22(21(23)26,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-17H,3,14-15H2,1-2H3,(H2,23,26)

AuxInfo 1/5/N:18,17,21,1,2,3,4,5,6,7,8,9,10,19,20,12,11,15,13,14,16,22,25,24,23,26/E:(4,5)(6,7,8,9)(10,11,12,13)(19,20)/F:m/E:m/CRV:24+1,26-1/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;;s19;s18;s13s14s16s19;s11s15s20;s12d15s21;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4976,3.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.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;.4969,4.0426,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.6344,-2.9016,0;.9875,-2.1108,0;

Duplicates CHEMBL102132_m2;CHEMBL1179829

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.sdf

Formula	C₂₂H₂₆N₃O
MW	348.47
InChIKey	OMKHKRVRNMNVFH-JTOQSNOUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.461
PSA	52.95
MR	105.311
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.49715
PM7_Total_Energy_ev	-3900.84407
PM7_Electronic_Energy_ev	-34075.48103
PM7_Dipole_Debye	11.12451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.956
PM7_LUMO_Energy_ev	-3.81
PM7_COSMO_Area_square_ang	373.92
PM7_COSMO_Volue_cubic_ang	451.35
PM7_Electron_Affinity_ev	3.81
PM7_Ionization_Energy_ev	11.956
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-7.883
PM7_Electronigativity_ev	7.883
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	7.628491161306163
OPENEYE_Name	4-(3-ethyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)CC
Canonical_SMILES	CCn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C22H25N3O/c1-3-24-16-17-25(18(24)2)15-14-22(21(23)26,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-17H,3,14-15H2,1-2H3,(H-,23,26)/p+1/fC22H26N3O/h23H2/q+1
InChI_3D	1S/C22H26N3O/c1-3-24-16-17-25(18(24)2)15-14-22(21(23)26,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,16-17H,3,14-15H2,1-2H3,(H2,23,26)
AuxInfo	1/5/N:18,17,21,1,2,3,4,5,6,7,8,9,10,19,20,12,11,15,13,14,16,22,25,24,23,26/E:(4,5)(6,7,8,9)(10,11,12,13)(19,20)/F:m/E:m/CRV:24+1,26-1/rA:52nCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;;s19;s18;s13s14s16s19;s11s15s20;s12d15s21;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s25;/rC:5.8067,-.2222,0;4.9688,-5.4738,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;;-.3065,.9519,0;4.1789,-1.4021,0;3.789,-3.846,0;1.3131,.9519,0;1.9523,-3.0159,0;2.2646,1.2597,0;.4976,3.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;.4992,2.5426,0;2.762,-2.4291,0;1.0014,0,0;.5007,1.5426,0;1.0392,-2.6081,0;2.0557,-4.0106,0;6.2116,.0712,0;5.2622,-5.8787,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;-.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;.4969,4.0426,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.9992,2.5434,0;-.0008,2.5418,0;.6344,-2.9016,0;.9875,-2.1108,0;
Duplicates	CHEMBL102132_m2;CHEMBL1179829
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102132_m2.sdf