CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101640_m2 (1749)

Formula C₂₈H₃₀N₃O

MW 424.56

InChIKey JRMNCPZXDNIHBY-ISZPLRBUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

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 5.65

logP 5.7978

PSA 52.95

MR 129.957

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.35948

PM7_Total_Energy_ev -4691.68839

PM7_Electronic_Energy_ev -45021.90267

PM7_Dipole_Debye 6.39393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.921

PM7_LUMO_Energy_ev -3.609

PM7_COSMO_Area_square_ang 440.94

PM7_COSMO_Volue_cubic_ang 550.32

PM7_Electron_Affinity_ev 3.609

PM7_Ionization_Energy_ev 11.921

PM7_Energy_Gap_ev 8.312

PM7_Global_Hardness_ev 4.156

PM7_Global_Softness_ev 0.24061597690086622

PM7_Chemical_Potential_ev -7.765

PM7_Electronigativity_ev 7.765

PM7_Back_Donation_Energy_ev -1.039

PM7_Electrophilicity_ev 7.253997232916266

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccc(cc4)C

Canonical_SMILES Cc1ccc(cc1)Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N

InChI 1/C28H29N3O/c1-22-13-15-24(16-14-22)21-31-20-19-30(23(31)2)18-17-28(27(29)32,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20H,17-18,21H2,1-2H3,(H-,29,32)/p+1/fC28H30N3O/h29H2/q+1

InChI_3D 1S/C28H30N3O/c1-22-13-15-24(16-14-22)21-31-20-19-30(23(31)2)18-17-28(27(29)32,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20H,17-18,21H2,1-2H3,(H2,29,32)

AuxInfo 1/5/N:23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,16,25,17,21,18,19,20,22,28,31,29,30,32/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(25,26)/F:m/E:m/CRV:31+1,32-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;s11d12;s13d14;d7s8;d9s10;;;s17;s21;s18;;s26;s19s20s22s26;s15s21s27;s16d21s25;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;/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;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.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;.493,6.553,0;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;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.007,6.5522,0;.993,6.5538,0;.4923,7.053,0;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 CHEMBL101640_m2;CHEMBL1179823

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.sdf

Formula	C₂₈H₃₀N₃O
MW	424.56
InChIKey	JRMNCPZXDNIHBY-ISZPLRBUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
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	5.65
logP	5.7978
PSA	52.95
MR	129.957
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.35948
PM7_Total_Energy_ev	-4691.68839
PM7_Electronic_Energy_ev	-45021.90267
PM7_Dipole_Debye	6.39393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.921
PM7_LUMO_Energy_ev	-3.609
PM7_COSMO_Area_square_ang	440.94
PM7_COSMO_Volue_cubic_ang	550.32
PM7_Electron_Affinity_ev	3.609
PM7_Ionization_Energy_ev	11.921
PM7_Energy_Gap_ev	8.312
PM7_Global_Hardness_ev	4.156
PM7_Global_Softness_ev	0.24061597690086622
PM7_Chemical_Potential_ev	-7.765
PM7_Electronigativity_ev	7.765
PM7_Back_Donation_Energy_ev	-1.039
PM7_Electrophilicity_ev	7.253997232916266
OPENEYE_Name	4-[2-methyl-3-(p-tolylmethyl)imidazol-3-ium-1-yl]-2,2-diphenyl-butanamide
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)N)CCn3cc[n+](c3C)Cc4ccc(cc4)C
Canonical_SMILES	Cc1ccc(cc1)Cn1ccn(c1C)CCC(c1ccccc1)(c1ccccc1)C(=O)N
InChI	1/C28H29N3O/c1-22-13-15-24(16-14-22)21-31-20-19-30(23(31)2)18-17-28(27(29)32,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20H,17-18,21H2,1-2H3,(H-,29,32)/p+1/fC28H30N3O/h29H2/q+1
InChI_3D	1S/C28H30N3O/c1-22-13-15-24(16-14-22)21-31-20-19-30(23(31)2)18-17-28(27(29)32,25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,19-20H,17-18,21H2,1-2H3,(H2,29,32)
AuxInfo	1/5/N:23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,14,26,27,15,16,25,17,21,18,19,20,22,28,31,29,30,32/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(25,26)/F:m/E:m/CRV:31+1,32-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;s11d12;s13d14;d7s8;d9s10;;;s17;s21;s18;;s26;s19s20s22s26;s15s21s27;s16d21s25;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;/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;1.3628,5.0568,0;-.3722,5.0542,0;1.3644,4.0516,0;-.3706,4.049,0;;-.3065,.9519,0;.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;.493,6.553,0;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;1.7951,5.3081,0;-.8052,5.3041,0;1.7985,3.8036,0;-.804,3.7996,0;-.2944,-.4041,0;-.7821,1.1062,0;-.007,6.5522,0;.993,6.5538,0;.4923,7.053,0;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	CHEMBL101640_m2;CHEMBL1179823
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101640_m2.sdf