CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102597_m2 (2744)

Formula C₂₁H₂₄N₃O

MW 334.44

InChIKey JQMZITXYDTZWDV-ADJYQHQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

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 3.66

logP 3.9781

PSA 52.95

MR 100.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 159.61891

PM7_Total_Energy_ev -3750.76583

PM7_Electronic_Energy_ev -31955.40657

PM7_Dipole_Debye 12.02893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.975

PM7_LUMO_Energy_ev -3.885

PM7_COSMO_Area_square_ang 356.01

PM7_COSMO_Volue_cubic_ang 427.92

PM7_Electron_Affinity_ev 3.885

PM7_Ionization_Energy_ev 11.975

PM7_Energy_Gap_ev 8.09

PM7_Global_Hardness_ev 4.045

PM7_Global_Softness_ev 0.24721878862793573

PM7_Chemical_Potential_ev -7.93

PM7_Electronigativity_ev 7.93

PM7_Back_Donation_Energy_ev -1.01125

PM7_Electrophilicity_ev 7.773164400494438

OPENEYE_Name 4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenyl-butanamide

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

Canonical_SMILES NC(=O)C(c1ccccc1)(c1ccccc1)CCn1ccn(c1C)C

InChI 1/C21H23N3O/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3,(H-,22,25)/p+1/fC21H24N3O/h22H2/q+1

InChI_3D 1S/C21H24N3O/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3,(H2,22,25)

AuxInfo 1/5/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,12,11,15,13,14,16,21,24,23,22,25/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/F:m/E:m/CRV:23+1,25-1/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;;s19;s13s14s16s19;s11s15s20;s12d15s18;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s24;/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;.4992,2.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;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;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.6344,-2.9016,0;.9875,-2.1108,0;

Duplicates CHEMBL102597_m2;CHEMBL1179849

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.sdf

Formula	C₂₁H₂₄N₃O
MW	334.44
InChIKey	JQMZITXYDTZWDV-ADJYQHQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
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	3.66
logP	3.9781
PSA	52.95
MR	100.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	159.61891
PM7_Total_Energy_ev	-3750.76583
PM7_Electronic_Energy_ev	-31955.40657
PM7_Dipole_Debye	12.02893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.975
PM7_LUMO_Energy_ev	-3.885
PM7_COSMO_Area_square_ang	356.01
PM7_COSMO_Volue_cubic_ang	427.92
PM7_Electron_Affinity_ev	3.885
PM7_Ionization_Energy_ev	11.975
PM7_Energy_Gap_ev	8.09
PM7_Global_Hardness_ev	4.045
PM7_Global_Softness_ev	0.24721878862793573
PM7_Chemical_Potential_ev	-7.93
PM7_Electronigativity_ev	7.93
PM7_Back_Donation_Energy_ev	-1.01125
PM7_Electrophilicity_ev	7.773164400494438
OPENEYE_Name	4-(2,3-dimethylimidazol-3-ium-1-yl)-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)C
Canonical_SMILES	NC(=O)C(c1ccccc1)(c1ccccc1)CCn1ccn(c1C)C
InChI	1/C21H23N3O/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3,(H-,22,25)/p+1/fC21H24N3O/h22H2/q+1
InChI_3D	1S/C21H24N3O/c1-17-23(2)15-16-24(17)14-13-21(20(22)25,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3,(H2,22,25)
AuxInfo	1/5/N:17,18,1,2,3,4,5,6,7,8,9,10,19,20,12,11,15,13,14,16,21,24,23,22,25/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/F:m/E:m/CRV:23+1,25-1/rA:49nCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d11;d7s8;d9s10;;;s15;;;s19;s13s14s16s19;s11s15s20;s12d15s18;s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s24;s24;/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;.4992,2.5426,0;2.1751,-1.6194,0;1.5883,-.8097,0;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;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.58,-1.3259,0;1.7703,-1.9128,0;1.1834,-1.1031,0;1.9931,-.5163,0;.6344,-2.9016,0;.9875,-2.1108,0;
Duplicates	CHEMBL102597_m2;CHEMBL1179849
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102597_m2.sdf