CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194835 (2537479)

Formula C₂₃H₂₂N₄O₂

MW 386.45

InChIKey FPRZUWYPXHLIPW-LVDDXYSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.93

logP 4.7372

PSA 83.12

MR 114.026

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.60942

PM7_Total_Energy_ev -4456.45577

PM7_Electronic_Energy_ev -36457.19961

PM7_Dipole_Debye 4.43756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.305

PM7_LUMO_Energy_ev -0.779

PM7_COSMO_Area_square_ang 421.69

PM7_COSMO_Volue_cubic_ang 472.87

PM7_Electron_Affinity_ev 0.779

PM7_Ionization_Energy_ev 8.305

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 2.74113260696253

OPENEYE_Name 3-anilino-5-[2-(cyclopropanecarbonylamino)-4-pyridyl]-~{N}-methyl-benzamide

SMILES c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CC4

Canonical_SMILES CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CC1

InChI 1/C23H22N4O2/c1-24-22(28)18-11-17(12-20(13-18)26-19-5-3-2-4-6-19)16-9-10-25-21(14-16)27-23(29)15-7-8-15/h2-6,9-15,26H,7-8H2,1H3,(H,24,28)(H,25,27,29)/f/h24,27H

InChI_3D 1S/C23H22N4O2/c1-24-22(28)18-11-17(12-20(13-18)26-19-5-3-2-4-6-19)16-9-10-25-21(14-16)27-23(29)15-7-8-15/h2-6,9-15,26H,7-8H2,1H3,(H,24,28)(H,25,27,29)

AuxInfo 1/1/N:23,1,2,3,4,5,20,21,6,11,7,8,10,9,22,12,13,14,15,16,17,18,19,27,24,25,26,28,29/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;s20;s19s20s21;;s11d17;s15s16;s17s19;s18s23;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s25;s26;s27;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;2.2662,4.4403,0;3.2506,4.2641,0;2.6054,3.4976,0;1.5261,-4.8744,0;0,2.0104,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;2.2677,4.9403,0;1.7736,4.3551,0;3.6831,4.0133,0;3.4227,4.7336,0;2.926,3.1138,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;

Duplicates CHEMBL5194835

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.sdf

Formula	C₂₃H₂₂N₄O₂
MW	386.45
InChIKey	FPRZUWYPXHLIPW-LVDDXYSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.93
logP	4.7372
PSA	83.12
MR	114.026
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.60942
PM7_Total_Energy_ev	-4456.45577
PM7_Electronic_Energy_ev	-36457.19961
PM7_Dipole_Debye	4.43756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.305
PM7_LUMO_Energy_ev	-0.779
PM7_COSMO_Area_square_ang	421.69
PM7_COSMO_Volue_cubic_ang	472.87
PM7_Electron_Affinity_ev	0.779
PM7_Ionization_Energy_ev	8.305
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	2.74113260696253
OPENEYE_Name	3-anilino-5-[2-(cyclopropanecarbonylamino)-4-pyridyl]-~{N}-methyl-benzamide
SMILES	c1ccc(cc1)Nc2cc(cc(c2)C(=O)NC)c3ccnc(c3)NC(=O)C4CC4
Canonical_SMILES	CNC(=O)c1cc(Nc2ccccc2)cc(c1)c1ccnc(c1)NC(=O)C1CC1
InChI	1/C23H22N4O2/c1-24-22(28)18-11-17(12-20(13-18)26-19-5-3-2-4-6-19)16-9-10-25-21(14-16)27-23(29)15-7-8-15/h2-6,9-15,26H,7-8H2,1H3,(H,24,28)(H,25,27,29)/f/h24,27H
InChI_3D	1S/C23H22N4O2/c1-24-22(28)18-11-17(12-20(13-18)26-19-5-3-2-4-6-19)16-9-10-25-21(14-16)27-23(29)15-7-8-15/h2-6,9-15,26H,7-8H2,1H3,(H,24,28)(H,25,27,29)
AuxInfo	1/1/N:23,1,2,3,4,5,20,21,6,11,7,8,10,9,22,12,13,14,15,16,17,18,19,27,24,25,26,28,29/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;;d6;s6d9;d7s8s12;s7d10;d4s5;d8s10;s9;s14;;;s20;s19s20s21;;s11d17;s15s16;s17s19;s18s23;d18;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;s23;s23;s25;s26;s27;/rC:-1.7341,-6.7707,0;-.8673,-6.2719,0;-2.6023,-6.2744,0;-.8688,-5.2667,0;-2.6038,-5.2692,0;-.8675,.4975,0;.8653,-1.5013,0;-.8698,-1.5039,0;.8675,.4975,0;-.0001,-3.0052,0;-.8675,1.5027,0;;0,-1,0;.8697,-2.5013,0;-1.737,-4.7603,0;-.8743,-2.509,0;.8675,1.5027,0;2.3878,-3.3719,0;1.7379,3.0001,0;2.2662,4.4403,0;3.2506,4.2641,0;2.6054,3.4976,0;1.5261,-4.8744,0;0,2.0104,0;-1.7396,-3.0103,0;1.735,2.0001,0;2.3907,-4.3719,0;3.2523,-2.8694,0;.8734,3.5027,0;-1.7334,-7.2706,0;-.4343,-6.5219,0;-3.0346,-6.5257,0;-.4354,-5.0173,0;-3.0379,-5.0211,0;-1.3001,.2469,0;1.298,-1.2506,0;-1.3024,-1.2532,0;1.3001,.2469,0;.0021,-3.5052,0;-1.3012,1.7514,0;2.2677,4.9403,0;1.7736,4.3551,0;3.6831,4.0133,0;3.4227,4.7336,0;2.926,3.1138,0;1.7773,-5.3067,0;1.2748,-4.4421,0;1.0938,-5.1257,0;-2.1729,-2.7609,0;2.1673,1.7489,0;2.8244,-4.6206,0;
Duplicates	CHEMBL5194835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194835.sdf