CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102749_m2 (2872)

Formula C₂₈H₃₀N₃O

MW 424.56

InChIKey KFZQMMUSOMJBQB-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 9

Unbranched_Chain 3

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 5.85

logP 5.8795

PSA 52.95

MR 129.798

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.80429

PM7_Total_Energy_ev -4691.20608

PM7_Electronic_Energy_ev -47731.87659

PM7_Dipole_Debye 9.69885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.855

PM7_LUMO_Energy_ev -3.868

PM7_COSMO_Area_square_ang 391.81

PM7_COSMO_Volue_cubic_ang 555.24

PM7_Electron_Affinity_ev 3.868

PM7_Ionization_Energy_ev 11.855

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -7.8615

PM7_Electronigativity_ev 7.8615

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 7.737971985726806

OPENEYE_Name 5-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-pentanamide

SMILES c1ccc(cc1)C[n+]2ccn(c2C)CCCC(c3ccccc3)(c4ccccc4)C(=O)N

Canonical_SMILES Cc1n(CCCC(c2ccccc2)(c2ccccc2)C(=O)N)ccn1Cc1ccccc1

InChI 1/C28H29N3O/c1-23-30(20-21-31(23)22-24-12-5-2-6-13-24)19-11-18-28(27(29)32,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,20-21H,11,18-19,22H2,1H3,(H-,29,32)/p+1/fC28H30N3O/h29H2/q+1

InChI_3D 1S/C28H30N3O/c1-23-30(20-21-31(23)22-24-12-5-2-6-13-24)19-11-18-28(27(29)32,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,20-21H,11,18-19,22H2,1H3,(H2,29,32)

AuxInfo 1/5/N:23,1,2,3,4,5,6,7,8,9,25,10,11,12,13,14,15,26,27,16,17,24,21,18,19,20,22,28,31,29,30,32/E:(3,4)(5,6)(7,8,9,10)(12,13)(14,15,16,17)(25,26)/F:m/E:m/CRV:31+1,32-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s25;s19s20s22s26;s16s21s27;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;/rC:.4946,5.553,0;6.3936,-1.0319,0;5.5557,-6.2835,0;1.3628,5.0568,0;-.3722,5.0542,0;6.4999,-2.0263,0;5.4817,-.6215,0;4.5613,-6.3898,0;5.9661,-5.3716,0;1.3644,4.0516,0;-.3706,4.049,0;5.686,-2.6162,0;4.6678,-1.2114,0;3.9714,-5.5759,0;5.3762,-4.5577,0;;-.3065,.9519,0;.4976,3.5426,0;4.7658,-2.2117,0;4.3758,-4.6557,0;1.3131,.9519,0;2.5392,-3.8256,0;2.2646,1.2597,0;.4992,2.5426,0;2.1751,-1.6194,0;2.762,-2.4291,0;1.5883,-.8097,0;3.3488,-3.2388,0;1.0014,0,0;.5007,1.5426,0;1.6261,-3.4178,0;2.6425,-4.8203,0;.4938,6.053,0;6.7984,-.7385,0;5.8491,-6.6884,0;1.7951,5.3081,0;-.8052,5.3041,0;6.9567,-2.2295,0;5.4307,-.1241,0;4.3581,-6.8466,0;6.4635,-5.3206,0;1.7985,3.8036,0;-.804,3.7996,0;5.7391,-3.1134,0;4.2118,-1.0062,0;3.4742,-5.6291,0;5.5814,-4.1018,0;-.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;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.5744,-2.9205,0;1.2212,-3.7113,0;

Duplicates CHEMBL102749_m2;CHEMBL1179854

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.sdf

Formula	C₂₈H₃₀N₃O
MW	424.56
InChIKey	KFZQMMUSOMJBQB-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	9
Unbranched_Chain	3
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	5.85
logP	5.8795
PSA	52.95
MR	129.798
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.80429
PM7_Total_Energy_ev	-4691.20608
PM7_Electronic_Energy_ev	-47731.87659
PM7_Dipole_Debye	9.69885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.855
PM7_LUMO_Energy_ev	-3.868
PM7_COSMO_Area_square_ang	391.81
PM7_COSMO_Volue_cubic_ang	555.24
PM7_Electron_Affinity_ev	3.868
PM7_Ionization_Energy_ev	11.855
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-7.8615
PM7_Electronigativity_ev	7.8615
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	7.737971985726806
OPENEYE_Name	5-(3-benzyl-2-methyl-imidazol-3-ium-1-yl)-2,2-diphenyl-pentanamide
SMILES	c1ccc(cc1)C[n+]2ccn(c2C)CCCC(c3ccccc3)(c4ccccc4)C(=O)N
Canonical_SMILES	Cc1n(CCCC(c2ccccc2)(c2ccccc2)C(=O)N)ccn1Cc1ccccc1
InChI	1/C28H29N3O/c1-23-30(20-21-31(23)22-24-12-5-2-6-13-24)19-11-18-28(27(29)32,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,20-21H,11,18-19,22H2,1H3,(H-,29,32)/p+1/fC28H30N3O/h29H2/q+1
InChI_3D	1S/C28H30N3O/c1-23-30(20-21-31(23)22-24-12-5-2-6-13-24)19-11-18-28(27(29)32,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,20-21H,11,18-19,22H2,1H3,(H2,29,32)
AuxInfo	1/5/N:23,1,2,3,4,5,6,7,8,9,25,10,11,12,13,14,15,26,27,16,17,24,21,18,19,20,22,28,31,29,30,32/E:(3,4)(5,6)(7,8,9,10)(12,13)(14,15,16,17)(25,26)/F:m/E:m/CRV:31+1,32-1/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;;d16;d10s11;d12s13;d14s15;;;s21;s18;;s25;s25;s19s20s22s26;s16s21s27;s17d21s24;s22;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;s31;/rC:.4946,5.553,0;6.3936,-1.0319,0;5.5557,-6.2835,0;1.3628,5.0568,0;-.3722,5.0542,0;6.4999,-2.0263,0;5.4817,-.6215,0;4.5613,-6.3898,0;5.9661,-5.3716,0;1.3644,4.0516,0;-.3706,4.049,0;5.686,-2.6162,0;4.6678,-1.2114,0;3.9714,-5.5759,0;5.3762,-4.5577,0;;-.3065,.9519,0;.4976,3.5426,0;4.7658,-2.2117,0;4.3758,-4.6557,0;1.3131,.9519,0;2.5392,-3.8256,0;2.2646,1.2597,0;.4992,2.5426,0;2.1751,-1.6194,0;2.762,-2.4291,0;1.5883,-.8097,0;3.3488,-3.2388,0;1.0014,0,0;.5007,1.5426,0;1.6261,-3.4178,0;2.6425,-4.8203,0;.4938,6.053,0;6.7984,-.7385,0;5.8491,-6.6884,0;1.7951,5.3081,0;-.8052,5.3041,0;6.9567,-2.2295,0;5.4307,-.1241,0;4.3581,-6.8466,0;6.4635,-5.3206,0;1.7985,3.8036,0;-.804,3.7996,0;5.7391,-3.1134,0;4.2118,-1.0062,0;3.4742,-5.6291,0;5.5814,-4.1018,0;-.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;1.7703,-1.9128,0;2.58,-1.3259,0;3.1668,-2.1356,0;2.3571,-2.7225,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.5744,-2.9205,0;1.2212,-3.7113,0;
Duplicates	CHEMBL102749_m2;CHEMBL1179854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102749_m2.sdf