CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186799 (2528661)

Formula C₂₆H₂₇N₅O₄

MW 473.53

InChIKey XOCSKLGONWNPHT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 65

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 0

XLogP3 0

XLogP 2.33

logP 3.0123

PSA 100.27

MR 130.613

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.38118

PM7_Total_Energy_ev -5667.92478

PM7_Electronic_Energy_ev -53196.45577

PM7_Dipole_Debye 2.30133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -0.679

PM7_COSMO_Area_square_ang 457.43

PM7_COSMO_Volue_cubic_ang 585.98

PM7_Electron_Affinity_ev 0.679

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.9405

PM7_Electronigativity_ev 4.9405

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.8638437463334507

OPENEYE_Name 3-(methoxymethyl)-~{N}-[(6-methoxy-2-pyridyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

SMILES c1cc(nc(c1)OC)CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O

Canonical_SMILES COCc1nn(cc1C(=O)NCc1cccc(n1)OC)Cc1ccc(cc1)Cn1ccccc1=O

InChI 1/C26H27N5O4/c1-34-18-23-22(26(33)27-14-21-6-5-7-24(28-21)35-2)17-31(29-23)16-20-11-9-19(10-12-20)15-30-13-4-3-8-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,27,33)/f/h27H

InChI_3D 1S/C26H27N5O4/c1-34-18-23-22(26(33)27-14-21-6-5-7-24(28-21)35-2)17-31(29-23)16-20-11-9-19(10-12-20)15-30-13-4-3-8-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,27,33)

AuxInfo 1/1/N:22,21,15,17,1,6,7,16,4,5,2,3,18,25,24,23,8,26,11,10,12,9,13,14,19,20,31,27,28,30,29,32,33,35,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;s4d5;s6;s9;d7;;d15;s15;d17;s16;s9;;;s10;s11;s12;s13;d12s14;d13;s8s23s28;s18s19s24;s20s25;d19;d20;s14s21;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:;-7.6367,4.9216,0;-7.4501,3.1967,0;-8.6361,4.8135,0;-8.4495,3.0886,0;-.8675,.4975,0;.8675,.4975,0;-4.3872,3.5862,0;-3.4729,3.995,0;-7.0488,4.1127,0;-9.0475,3.8964,0;-.8675,1.5027,0;-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;1.7379,3.0001,0;-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;-4.5599,5.1988,0;-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;1.735,2.0001,0;-2.0971,6.3291,0;0,-.5,0;-7.4341,5.3787,0;-7.1544,2.7935,0;-8.93,5.218,0;-8.6501,2.6306,0;-1.3001,.2469,0;1.3001,.2469,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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 CHEMBL5186799

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.sdf

Formula	C₂₆H₂₇N₅O₄
MW	473.53
InChIKey	XOCSKLGONWNPHT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	65
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	0
XLogP3	0
XLogP	2.33
logP	3.0123
PSA	100.27
MR	130.613
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.38118
PM7_Total_Energy_ev	-5667.92478
PM7_Electronic_Energy_ev	-53196.45577
PM7_Dipole_Debye	2.30133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-0.679
PM7_COSMO_Area_square_ang	457.43
PM7_COSMO_Volue_cubic_ang	585.98
PM7_Electron_Affinity_ev	0.679
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.9405
PM7_Electronigativity_ev	4.9405
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.8638437463334507
OPENEYE_Name	3-(methoxymethyl)-~{N}-[(6-methoxy-2-pyridyl)methyl]-1-[[4-[(2-oxo-1-pyridyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILES	c1cc(nc(c1)OC)CNC(=O)c2cn(nc2COC)Cc3ccc(cc3)Cn4ccccc4=O
Canonical_SMILES	COCc1nn(cc1C(=O)NCc1cccc(n1)OC)Cc1ccc(cc1)Cn1ccccc1=O
InChI	1/C26H27N5O4/c1-34-18-23-22(26(33)27-14-21-6-5-7-24(28-21)35-2)17-31(29-23)16-20-11-9-19(10-12-20)15-30-13-4-3-8-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,27,33)/f/h27H
InChI_3D	1S/C26H27N5O4/c1-34-18-23-22(26(33)27-14-21-6-5-7-24(28-21)35-2)17-31(29-23)16-20-11-9-19(10-12-20)15-30-13-4-3-8-25(30)32/h3-13,17H,14-16,18H2,1-2H3,(H,27,33)
AuxInfo	1/1/N:22,21,15,17,1,6,7,16,4,5,2,3,18,25,24,23,8,26,11,10,12,9,13,14,19,20,31,27,28,30,29,32,33,35,34/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;d8;s2d3;s4d5;s6;s9;d7;;d15;s15;d17;s16;s9;;;s10;s11;s12;s13;d12s14;d13;s8s23s28;s18s19s24;s20s25;d19;d20;s14s21;s22s26;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:;-7.6367,4.9216,0;-7.4501,3.1967,0;-8.6361,4.8135,0;-8.4495,3.0886,0;-.8675,.4975,0;.8675,.4975,0;-4.3872,3.5862,0;-3.4729,3.995,0;-7.0488,4.1127,0;-9.0475,3.8964,0;-.8675,1.5027,0;-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;1.7379,3.0001,0;-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;-4.5599,5.1988,0;-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;1.735,2.0001,0;-2.0971,6.3291,0;0,-.5,0;-7.4341,5.3787,0;-7.1544,2.7935,0;-8.93,5.218,0;-8.6501,2.6306,0;-1.3001,.2469,0;1.3001,.2469,0;-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;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-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	CHEMBL5186799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186799.sdf