CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198364_p0 (2541285)

Formula C₃₀H₃₁N₇O

MW 505.62

InChIKey JTYYECWUMLHCSJ-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 5.317

PSA 90.87

MR 155.316

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.66476

PM7_Total_Energy_ev -5699.9145

PM7_Electronic_Energy_ev -52416.67517

PM7_Dipole_Debye 5.02755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 532.55

PM7_COSMO_Volue_cubic_ang 622.48

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 7.87

PM7_Global_Hardness_ev 3.935

PM7_Global_Softness_ev 0.25412960609911056

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -0.98375

PM7_Electrophilicity_ev 2.5707756035578146

OPENEYE_Name ~{N}-[5-(3-benzylbenzimidazol-5-yl)-1~{H}-pyrazol-3-yl]-4-[(1-methyl-4-piperidyl)amino]benzamide

SMILES c1ccc(cc1)Cn2cnc3c2cc(cc3)c4cc(n[nH]4)NC(=O)c5ccc(cc5)NC6CCN(CC6)C

Canonical_SMILES CN1CCC(CC1)Nc1ccc(cc1)C(=O)Nc1n[nH]c(c1)c1ccc2c(c1)n(cn2)Cc1ccccc1

InChI 1/C30H31N7O/c1-36-15-13-25(14-16-36)32-24-10-7-22(8-11-24)30(38)33-29-18-27(34-35-29)23-9-12-26-28(17-23)37(20-31-26)19-21-5-3-2-4-6-21/h2-12,17-18,20,25,32H,13-16,19H2,1H3,(H2,33,34,35,38)/f/h33-34H

InChI_3D 1S/C30H31N7O/c1-36-15-13-25(14-16-36)32-24-10-7-22(8-11-24)30(38)33-29-18-27(34-35-29)23-9-12-26-28(17-23)37(20-31-26)19-21-5-3-2-4-6-21/h2-12,17-18,20,25,32H,13-16,19H2,1H3,(H2,33,34,35,38)

AuxInfo 1/1/N:29,1,2,3,7,8,5,6,4,10,11,9,24,25,26,27,12,13,30,14,17,16,15,20,28,18,21,19,22,23,31,36,37,33,32,35,34,38/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;;s4d12;s5d6;d7s8;s9;s12d18;s10d11;d13s15;s13;s16;;;s24;s25;s24s25;;s17;d14s18;d22;s21s32;s14s19s30;s26s27s29;s20s28;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s33;s36;s37;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;-5.2415,-.2158,0;-5.4307,1.5089,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;-6.2407,-.3254,0;-6.4299,1.3993,0;.868,1.5137,0;-1.7807,1.0922,0;3.2858,.5022,0;0,1.0058,0;-4.8416,.7008,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-6.84,.4816,0;-.8675,1.5033,0;-2.4509,1.8343,0;-3.8475,.8099,0;-8.5999,-2.2275,0;-9.3691,-.6723,0;-9.501,-2.6731,0;-10.2701,-1.1179,0;-8.5386,-1.2293,0;-11.237,-2.5638,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.9573,2.7044,0;-.9739,2.4992,0;2.6938,1.3168,0;-10.3406,-2.1205,0;-7.834,.3726,0;-3.4449,1.7252,0;-3.2561,.0035,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-4.9452,-.6185,0;-5.2287,1.9663,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-6.4407,-.7836,0;-6.7244,1.8033,0;.868,2.0137,0;-1.8833,.6028,0;3.7858,.5022,0;-8.1031,-2.1715,0;-8.459,-2.7072,0;-9.6648,-.2691,0;-9.023,-.3114,0;-9.2041,-3.0754,0;-9.8449,-3.036,0;-10.7673,-1.1709,0;-10.4096,-.6377,0;-8.0526,-1.3471,0;-11.0154,-3.012,0;-11.4587,-2.1157,0;-11.6852,-2.7855,0;3.4784,2.1133,0;2.5273,2.4224,0;-.6032,2.8348,0;-8.1297,.7758,0;-3.7407,2.1284,0;

Duplicates CHEMBL5198364_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.sdf

Formula	C₃₀H₃₁N₇O
MW	505.62
InChIKey	JTYYECWUMLHCSJ-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	5.317
PSA	90.87
MR	155.316
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.66476
PM7_Total_Energy_ev	-5699.9145
PM7_Electronic_Energy_ev	-52416.67517
PM7_Dipole_Debye	5.02755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	532.55
PM7_COSMO_Volue_cubic_ang	622.48
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	7.87
PM7_Global_Hardness_ev	3.935
PM7_Global_Softness_ev	0.25412960609911056
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-0.98375
PM7_Electrophilicity_ev	2.5707756035578146
OPENEYE_Name	~{N}-[5-(3-benzylbenzimidazol-5-yl)-1~{H}-pyrazol-3-yl]-4-[(1-methyl-4-piperidyl)amino]benzamide
SMILES	c1ccc(cc1)Cn2cnc3c2cc(cc3)c4cc(n[nH]4)NC(=O)c5ccc(cc5)NC6CCN(CC6)C
Canonical_SMILES	CN1CCC(CC1)Nc1ccc(cc1)C(=O)Nc1n[nH]c(c1)c1ccc2c(c1)n(cn2)Cc1ccccc1
InChI	1/C30H31N7O/c1-36-15-13-25(14-16-36)32-24-10-7-22(8-11-24)30(38)33-29-18-27(34-35-29)23-9-12-26-28(17-23)37(20-31-26)19-21-5-3-2-4-6-21/h2-12,17-18,20,25,32H,13-16,19H2,1H3,(H2,33,34,35,38)/f/h33-34H
InChI_3D	1S/C30H31N7O/c1-36-15-13-25(14-16-36)32-24-10-7-22(8-11-24)30(38)33-29-18-27(34-35-29)23-9-12-26-28(17-23)37(20-31-26)19-21-5-3-2-4-6-21/h2-12,17-18,20,25,32H,13-16,19H2,1H3,(H2,33,34,35,38)
AuxInfo	1/1/N:29,1,2,3,7,8,5,6,4,10,11,9,24,25,26,27,12,13,30,14,17,16,15,20,28,18,21,19,22,23,31,36,37,33,32,35,34,38/E:(3,4)(5,6)(7,8)(10,11)(13,14)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d3;d4;d5;s6;;;;s4d12;s5d6;d7s8;s9;s12d18;s10d11;d13s15;s13;s16;;;s24;s25;s24s25;;s17;d14s18;d22;s21s32;s14s19s30;s26s27s29;s20s28;s22s23;d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s33;s36;s37;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;-5.2415,-.2158,0;-5.4307,1.5089,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;-6.2407,-.3254,0;-6.4299,1.3993,0;.868,1.5137,0;-1.7807,1.0922,0;3.2858,.5022,0;0,1.0058,0;-4.8416,.7008,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-6.84,.4816,0;-.8675,1.5033,0;-2.4509,1.8343,0;-3.8475,.8099,0;-8.5999,-2.2275,0;-9.3691,-.6723,0;-9.501,-2.6731,0;-10.2701,-1.1179,0;-8.5386,-1.2293,0;-11.237,-2.5638,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.9573,2.7044,0;-.9739,2.4992,0;2.6938,1.3168,0;-10.3406,-2.1205,0;-7.834,.3726,0;-3.4449,1.7252,0;-3.2561,.0035,0;4.0877,5.6064,0;5.0934,4.4943,0;2.6204,5.2979,0;-.4327,-.2506,0;-4.9452,-.6185,0;-5.2287,1.9663,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-6.4407,-.7836,0;-6.7244,1.8033,0;.868,2.0137,0;-1.8833,.6028,0;3.7858,.5022,0;-8.1031,-2.1715,0;-8.459,-2.7072,0;-9.6648,-.2691,0;-9.023,-.3114,0;-9.2041,-3.0754,0;-9.8449,-3.036,0;-10.7673,-1.1709,0;-10.4096,-.6377,0;-8.0526,-1.3471,0;-11.0154,-3.012,0;-11.4587,-2.1157,0;-11.6852,-2.7855,0;3.4784,2.1133,0;2.5273,2.4224,0;-.6032,2.8348,0;-8.1297,.7758,0;-3.7407,2.1284,0;
Duplicates	CHEMBL5198364_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p0.sdf