CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192841 (2535285)

Formula C₂₈H₃₁N₅O₄

MW 501.58

InChIKey GQIPLMKRGZCNHM-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.54

logP 3.6291

PSA 100.27

MR 140.545

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.82453

PM7_Total_Energy_ev -5967.95115

PM7_Electronic_Energy_ev -55076.52341

PM7_Dipole_Debye 6.97344

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.153

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 529.25

PM7_COSMO_Volue_cubic_ang 611.15

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.153

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.863

PM7_Electronigativity_ev 4.863

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.756266783216783

OPENEYE_Name ~{N}-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(c(c(cn3)C)OC)C)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1ncc(c(c1C)OC)C)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C28H31N5O4/c1-19-13-29-24(20(2)27(19)37-4)14-30-28(35)23-17-33(31-25(23)18-36-3)16-22-10-8-21(9-11-22)15-32-12-6-5-7-26(32)34/h5-13,17H,14-16,18H2,1-4H3,(H,30,35)/f/h30H

InChI_3D 1S/C28H31N5O4/c1-19-13-29-24(20(2)27(19)37-4)14-30-28(35)23-17-33(31-25(23)18-36-3)16-22-10-8-21(9-11-22)15-32-12-6-5-7-26(32)34/h5-13,17H,14-16,18H2,1-4H3,(H,30,35)

AuxInfo 1/1/N:21,22,24,23,15,17,16,3,4,1,2,18,5,27,26,25,6,28,10,11,9,8,7,14,13,19,12,20,29,33,30,32,31,34,35,37,36/E:(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5;;s10d11;s7;s11;;d15;s15;d17;s16;s7;s10;s11;;;s8;s9;s14;s13;s5d14;d13;s6s25s30;s18s19s26;s20s27;d19;d20;s12s23;s24s28;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;-.8675,1.5027,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;-.8675,.4975,0;.8675,.4975,0;;3.5817,4.989,0;.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;.866,-1.5,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;0,-1,0;2.0971,6.3291,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3012,1.7514,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;3.0348,2.2463,0;

Duplicates CHEMBL5192841

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.sdf

Formula	C₂₈H₃₁N₅O₄
MW	501.58
InChIKey	GQIPLMKRGZCNHM-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.54
logP	3.6291
PSA	100.27
MR	140.545
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.82453
PM7_Total_Energy_ev	-5967.95115
PM7_Electronic_Energy_ev	-55076.52341
PM7_Dipole_Debye	6.97344
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.153
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	529.25
PM7_COSMO_Volue_cubic_ang	611.15
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.153
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.863
PM7_Electronigativity_ev	4.863
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.756266783216783
OPENEYE_Name	~{N}-[(4-methoxy-3,5-dimethyl-2-pyridyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(ccc1Cn2cc(c(n2)COC)C(=O)NCc3c(c(c(cn3)C)OC)C)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1ncc(c(c1C)OC)C)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C28H31N5O4/c1-19-13-29-24(20(2)27(19)37-4)14-30-28(35)23-17-33(31-25(23)18-36-3)16-22-10-8-21(9-11-22)15-32-12-6-5-7-26(32)34/h5-13,17H,14-16,18H2,1-4H3,(H,30,35)/f/h30H
InChI_3D	1S/C28H31N5O4/c1-19-13-29-24(20(2)27(19)37-4)14-30-28(35)23-17-33(31-25(23)18-36-3)16-22-10-8-21(9-11-22)15-32-12-6-5-7-26(32)34/h5-13,17H,14-16,18H2,1-4H3,(H,30,35)
AuxInfo	1/1/N:21,22,24,23,15,17,16,3,4,1,2,18,5,27,26,25,6,28,10,11,9,8,7,14,13,19,12,20,29,33,30,32,31,34,35,37,36/E:(8,9)(10,11)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d6;s1d2;s3d4;d5;;s10d11;s7;s11;;d15;s15;d17;s16;s7;s10;s11;;;s8;s9;s14;s13;s5d14;d13;s6s25s30;s18s19s26;s20s27;d19;d20;s12s23;s24s28;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:7.6367,4.9216,0;7.4501,3.1967,0;8.6361,4.8135,0;8.4495,3.0886,0;-.8675,1.5027,0;4.3872,3.5862,0;3.4729,3.995,0;7.0488,4.1127,0;9.0475,3.8964,0;-.8675,.4975,0;.8675,.4975,0;;3.5817,4.989,0;.8675,1.5027,0;13.0347,3.4651,0;12.4467,2.6562,0;12.6333,4.3811,0;11.634,4.4892,0;11.4474,2.7643,0;2.6054,3.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;.866,-1.5,0;1.3547,6.9991,0;6.0546,4.2202,0;10.0417,3.7889,0;1.735,2.0001,0;2.8394,5.6591,0;0,2.0104,0;4.5598,5.1988,0;5.0604,4.3278,0;11.0359,3.6813,0;2.6025,2.4976,0;10.8595,1.9553,0;1.7409,4.0001,0;0,-1,0;2.0971,6.3291,0;7.4341,5.3787,0;7.1544,2.7935,0;8.93,5.218,0;8.6501,2.6306,0;-1.3012,1.7514,0;4.4898,3.0968,0;13.5318,3.4113,0;12.6494,2.1991,0;12.929,4.7843,0;11.4333,4.9472,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;1.0197,6.628,0;1.6898,7.3703,0;.9836,7.3342,0;6.0008,3.7231,0;6.1084,4.7173,0;10.0955,4.286,0;9.9879,3.2918,0;1.4863,2.4339,0;1.9837,1.5664,0;2.5044,5.2879,0;3.1744,6.0302,0;3.0348,2.2463,0;
Duplicates	CHEMBL5192841
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192841.sdf