CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198364_p7 (2541286)

Formula C₃₀H₃₂N₇O

MW 506.63

InChIKey JTYYECWUMLHCSJ-RMDUDKJXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.74

logP 5.5312

PSA 92.07

MR 156.278

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 266.39049

PM7_Total_Energy_ev -5706.87348

PM7_Electronic_Energy_ev -52858.69487

PM7_Dipole_Debye 50.33357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -4.146

PM7_COSMO_Area_square_ang 535.15

PM7_COSMO_Volue_cubic_ang 627.56

PM7_Electron_Affinity_ev 4.146

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 5.787

PM7_Global_Hardness_ev 2.8935

PM7_Global_Softness_ev 0.34560221185415585

PM7_Chemical_Potential_ev -7.0395

PM7_Electronigativity_ev 7.0395

PM7_Back_Donation_Energy_ev -0.723375

PM7_Electrophilicity_ev 8.563082814930016

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

SMILES c1ccc(cc1)Cn2cnc3c2cc(cc3)c4cc(n[nH]4)NC(=O)c5ccc(cc5)NC6CC[NH+](CC6)C

Canonical_SMILES C[N@@H+]1CC[C@H](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)/p+1/fC30H32N7O/h33-34,36H/q+1

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)/p+1

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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;-5.9871,-.2975,0;-6.1762,1.4271,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;-6.9863,-.4071,0;-7.1754,1.3175,0;.868,1.5137,0;-1.7807,1.0922,0;3.2858,.5022,0;0,1.0058,0;-5.5871,.619,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-7.5855,.3998,0;-.8675,1.5033,0;-2.4509,1.8343,0;-3.8475,.8099,0;-9.4473,2.0583,0;-9.861,.3733,0;-10.4235,2.298,0;-10.8372,.613,0;-9.171,1.0972,0;-12.1543,2.9907,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.9573,2.7044,0;-.9739,2.4992,0;2.6938,1.3168,0;-11.1234,1.5766,0;-8.5796,.2908,0;-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;-5.6907,-.7003,0;-5.9743,1.8845,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-7.1862,-.8654,0;-7.47,1.7216,0;.868,2.0137,0;-1.8833,.6028,0;3.7858,.5022,0;-8.9501,2.1113,0;-9.4137,2.5571,0;-10.0623,-.0844,0;-9.445,.096,0;-10.2208,2.7551,0;-10.8379,2.5777,0;-11.3341,.557,0;-10.8693,.1141,0;-8.7222,1.3175,0;-11.7502,3.2852,0;-12.5583,2.6962,0;-12.4488,3.3947,0;3.4784,2.1133,0;2.5273,2.4224,0;-.6032,2.8348,0;-8.7809,-.1669,0;-3.7407,2.1284,0;-11.5716,1.3549,0;

Duplicates CHEMBL5198364_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.sdf

Formula	C₃₀H₃₂N₇O
MW	506.63
InChIKey	JTYYECWUMLHCSJ-RMDUDKJXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.74
logP	5.5312
PSA	92.07
MR	156.278
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	266.39049
PM7_Total_Energy_ev	-5706.87348
PM7_Electronic_Energy_ev	-52858.69487
PM7_Dipole_Debye	50.33357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-4.146
PM7_COSMO_Area_square_ang	535.15
PM7_COSMO_Volue_cubic_ang	627.56
PM7_Electron_Affinity_ev	4.146
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	5.787
PM7_Global_Hardness_ev	2.8935
PM7_Global_Softness_ev	0.34560221185415585
PM7_Chemical_Potential_ev	-7.0395
PM7_Electronigativity_ev	7.0395
PM7_Back_Donation_Energy_ev	-0.723375
PM7_Electrophilicity_ev	8.563082814930016
OPENEYE_Name	~{N}-[5-(3-benzylbenzimidazol-5-yl)-1~{H}-pyrazol-3-yl]-4-[(1-methylpiperidin-1-ium-4-yl)amino]benzamide
SMILES	c1ccc(cc1)Cn2cnc3c2cc(cc3)c4cc(n[nH]4)NC(=O)c5ccc(cc5)NC6CC[NH+](CC6)C
Canonical_SMILES	C[N@@H+]1CC[C@H](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)/p+1/fC30H32N7O/h33-34,36H/q+1
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)/p+1
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:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/rC:3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;;-5.9871,-.2975,0;-6.1762,1.4271,0;4.2938,3.4336,0;2.6438,3.9698,0;.868,-.4979,0;-6.9863,-.4071,0;-7.1754,1.3175,0;.868,1.5137,0;-1.7807,1.0922,0;3.2858,.5022,0;0,1.0058,0;-5.5871,.619,0;3.3119,3.2189,0;1.736,-.0013,0;1.736,1.0058,0;-7.5855,.3998,0;-.8675,1.5033,0;-2.4509,1.8343,0;-3.8475,.8099,0;-9.4473,2.0583,0;-9.861,.3733,0;-10.4235,2.298,0;-10.8372,.613,0;-9.171,1.0972,0;-12.1543,2.9907,0;3.0028,2.2678,0;2.6938,-.3126,0;-1.9573,2.7044,0;-.9739,2.4992,0;2.6938,1.3168,0;-11.1234,1.5766,0;-8.5796,.2908,0;-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;-5.6907,-.7003,0;-5.9743,1.8845,0;4.6295,3.063,0;2.1544,3.8673,0;.8677,-.9979,0;-7.1862,-.8654,0;-7.47,1.7216,0;.868,2.0137,0;-1.8833,.6028,0;3.7858,.5022,0;-8.9501,2.1113,0;-9.4137,2.5571,0;-10.0623,-.0844,0;-9.445,.096,0;-10.2208,2.7551,0;-10.8379,2.5777,0;-11.3341,.557,0;-10.8693,.1141,0;-8.7222,1.3175,0;-11.7502,3.2852,0;-12.5583,2.6962,0;-12.4488,3.3947,0;3.4784,2.1133,0;2.5273,2.4224,0;-.6032,2.8348,0;-8.7809,-.1669,0;-3.7407,2.1284,0;-11.5716,1.3549,0;
Duplicates	CHEMBL5198364_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198364_p7.sdf