CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103148_m2 (3256)

Formula C₃₃H₃₂N₃O

MW 486.64

InChIKey WJIFEDQICDUYNL-IOXIIWGWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

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 1

XLogP3 0

XLogP 7.21

logP 7.1564

PSA 52.95

MR 150.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.33947

PM7_Total_Energy_ev -5332.3153

PM7_Electronic_Energy_ev -53642.45346

PM7_Dipole_Debye 6.18757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.504

PM7_LUMO_Energy_ev -3.608

PM7_COSMO_Area_square_ang 500.86

PM7_COSMO_Volue_cubic_ang 624.73

PM7_Electron_Affinity_ev 3.608

PM7_Ionization_Energy_ev 11.504

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -7.556

PM7_Electronigativity_ev 7.556

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 7.230640324214792

OPENEYE_Name 4-[2-methyl-3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide

SMILES c1ccc(cc1)c2ccc(cc2)C[n+]3ccn(c3C)CCC(c4ccccc4)(c5ccccc5)C(=O)N

Canonical_SMILES Cc1n(ccn1CCC(c1ccccc1)(c1ccccc1)C(=O)N)Cc1ccc(cc1)c1ccccc1

InChI 1/C33H31N3O/c1-26-35(23-24-36(26)25-27-17-19-29(20-18-27)28-11-5-2-6-12-28)22-21-33(32(34)37,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,23-24H,21-22,25H2,1H3,(H-,34,37)/p+1/fC33H32N3O/h34H2/q+1

InChI_3D 1S/C33H32N3O/c1-26-35(23-24-36(26)25-27-17-19-29(20-18-27)28-11-5-2-6-12-28)22-21-33(32(34)37,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,23-24H,21-22,25H2,1H3,(H2,34,37)

AuxInfo 1/5/N:29,1,2,3,4,5,6,7,8,9,10,11,14,15,16,17,18,19,12,13,31,32,20,21,30,27,24,22,23,25,26,28,33,36,34,35,37/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(30,31)/F:m/E:m/CRV:36+1,37-1/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;;;s6;d7;s8;d9;d12;s13;;d20;d10s11;s12d13s22;s18d19;d14s15;d16s17;;;s27;s24;;s31;s25s26s28s31;s20s27s32;s21d27s30;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s36;/rC:.49,8.5634,0;5.8067,-.2222,0;4.9688,-5.4738,0;1.3582,8.0672,0;-.3768,8.0646,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;1.3598,7.062,0;-.3752,7.0594,0;1.3628,5.0568,0;-.3722,5.0542,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.493,6.553,0;.4946,5.553,0;.4976,3.5426,0;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;.4892,9.0634,0;6.2116,.0712,0;5.2622,-5.8787,0;1.7905,8.3185,0;-.8098,8.3145,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;1.7939,6.814,0;-.8086,6.81,0;1.7951,5.3081,0;-.8052,5.3041,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;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 CHEMBL103148_m2;CHEMBL1179869

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.sdf

Formula	C₃₃H₃₂N₃O
MW	486.64
InChIKey	WJIFEDQICDUYNL-IOXIIWGWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
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	1
XLogP3	0
XLogP	7.21
logP	7.1564
PSA	52.95
MR	150.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.33947
PM7_Total_Energy_ev	-5332.3153
PM7_Electronic_Energy_ev	-53642.45346
PM7_Dipole_Debye	6.18757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.504
PM7_LUMO_Energy_ev	-3.608
PM7_COSMO_Area_square_ang	500.86
PM7_COSMO_Volue_cubic_ang	624.73
PM7_Electron_Affinity_ev	3.608
PM7_Ionization_Energy_ev	11.504
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-7.556
PM7_Electronigativity_ev	7.556
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	7.230640324214792
OPENEYE_Name	4-[2-methyl-3-[(4-phenylphenyl)methyl]imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)c2ccc(cc2)C[n+]3ccn(c3C)CCC(c4ccccc4)(c5ccccc5)C(=O)N
Canonical_SMILES	Cc1n(ccn1CCC(c1ccccc1)(c1ccccc1)C(=O)N)Cc1ccc(cc1)c1ccccc1
InChI	1/C33H31N3O/c1-26-35(23-24-36(26)25-27-17-19-29(20-18-27)28-11-5-2-6-12-28)22-21-33(32(34)37,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,23-24H,21-22,25H2,1H3,(H-,34,37)/p+1/fC33H32N3O/h34H2/q+1
InChI_3D	1S/C33H32N3O/c1-26-35(23-24-36(26)25-27-17-19-29(20-18-27)28-11-5-2-6-12-28)22-21-33(32(34)37,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-20,23-24H,21-22,25H2,1H3,(H2,34,37)
AuxInfo	1/5/N:29,1,2,3,4,5,6,7,8,9,10,11,14,15,16,17,18,19,12,13,31,32,20,21,30,27,24,22,23,25,26,28,33,36,34,35,37/E:(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)(30,31)/F:m/E:m/CRV:36+1,37-1/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;;;s6;d7;s8;d9;d12;s13;;d20;d10s11;s12d13s22;s18d19;d14s15;d16s17;;;s27;s24;;s31;s25s26s28s31;s20s27s32;s21d27s30;s28;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s29;s29;s29;s30;s30;s31;s31;s32;s32;s36;s36;/rC:.49,8.5634,0;5.8067,-.2222,0;4.9688,-5.4738,0;1.3582,8.0672,0;-.3768,8.0646,0;5.913,-1.2166,0;4.8948,.1882,0;3.9744,-5.5801,0;5.3793,-4.5619,0;1.3598,7.062,0;-.3752,7.0594,0;1.3628,5.0568,0;-.3722,5.0542,0;5.0991,-1.8065,0;4.0809,-.4017,0;3.3845,-4.7662,0;4.7893,-3.748,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.493,6.553,0;.4946,5.553,0;.4976,3.5426,0;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;.4892,9.0634,0;6.2116,.0712,0;5.2622,-5.8787,0;1.7905,8.3185,0;-.8098,8.3145,0;6.3698,-1.4198,0;4.8438,.6856,0;3.7712,-6.0369,0;5.8766,-4.5109,0;1.7939,6.814,0;-.8086,6.81,0;1.7951,5.3081,0;-.8052,5.3041,0;5.1523,-2.3037,0;3.625,-.1965,0;2.8874,-4.8194,0;4.9946,-3.2921,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;.9992,2.5434,0;-.0008,2.5418,0;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	CHEMBL103148_m2;CHEMBL1179869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103148_m2.sdf