CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193013 (2535468)

Formula C₂₄H₂₂N₄O₂

MW 398.46

InChIKey SVDAAFDDFFKASQ-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.3241

PSA 88.32

MR 121.559

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.11271

PM7_Total_Energy_ev -4579.45658

PM7_Electronic_Energy_ev -37003.74591

PM7_Dipole_Debye 6.54253

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.332

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 424.58

PM7_COSMO_Volue_cubic_ang 486.27

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.332

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -4.6335

PM7_Electronigativity_ev 4.6335

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 2.9024364269298366

OPENEYE_Name ~{N}-(2-aminophenyl)-4-[[(3~{E})-2-oxo-3-(2-pyridylmethylene)pyrrolidin-1-yl]methyl]benzamide

SMILES c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccccn4)CC3

Canonical_SMILES O=C1N(CC/C/1=Cc1ccccn1)Cc1ccc(cc1)C(=O)Nc1ccccc1N

InChI 1/C24H22N4O2/c25-21-6-1-2-7-22(21)27-23(29)18-10-8-17(9-11-18)16-28-14-12-19(24(28)30)15-20-5-3-4-13-26-20/h1-11,13,15H,12,14,16,25H2,(H,27,29)/f/h27H

InChI_3D 1S/C24H22N4O2/c25-21-6-1-2-7-22(21)27-23(29)18-10-8-17(9-11-18)16-28-14-12-19(24(28)30)15-20-5-3-4-13-26-20/h1-11,13,15H,12,14,16,25H2,(H,27,29)/b19-15+

AuxInfo 1/1/N:1,2,3,4,11,9,10,7,8,5,6,22,12,23,20,24,14,13,18,17,15,16,21,19,27,25,28,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;;s18;s17w18;s13;s18;s22;s14;d12s17;s19s23s24;s15;s16s21;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:-4.4694,10.9284,0;-3.4752,11.0357,0;;-.8675,.4975,0;-.1237,7.8954,0;-1.5275,6.8757,0;.467,7.0821,0;-.9367,6.0624,0;-4.8789,10.016,0;-2.8844,10.2224,0;.8675,.4975,0;-.8675,1.5027,0;-1.118,7.7881,0;.0635,6.1615,0;-4.2882,9.2027,0;-3.2879,9.3018,0;.8675,1.5027,0;1.7379,3.0001,0;.9315,3.5913,0;1.735,2.0001,0;-1.7057,8.5971,0;2.5491,3.5875,0;2.2435,4.5413,0;.6512,5.3524,0;0,2.0104,0;1.2389,4.5433,0;-4.6977,8.2904,0;-2.7002,8.4927,0;-.0199,3.2835,0;-1.2988,9.5106,0;-4.7633,11.3329,0;-3.2724,11.4927,0;0,-.5,0;-1.3001,.2469,0;.079,8.3524,0;-2.0248,6.8242,0;.9641,7.1357,0;-1.1415,5.6063,0;-5.3763,9.9645,0;-2.3873,10.2761,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;3.0066,3.7894,0;2.7981,3.1539,0;2.1926,5.0387,0;2.7329,4.6436,0;1.0558,5.6462,0;.2467,5.0585,0;-4.405,7.885,0;-5.1951,8.2397,0;-2.9036,8.036,0;

Duplicates CHEMBL5193013

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.sdf

Formula	C₂₄H₂₂N₄O₂
MW	398.46
InChIKey	SVDAAFDDFFKASQ-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.3241
PSA	88.32
MR	121.559
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.11271
PM7_Total_Energy_ev	-4579.45658
PM7_Electronic_Energy_ev	-37003.74591
PM7_Dipole_Debye	6.54253
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.332
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	424.58
PM7_COSMO_Volue_cubic_ang	486.27
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.332
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-4.6335
PM7_Electronigativity_ev	4.6335
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	2.9024364269298366
OPENEYE_Name	~{N}-(2-aminophenyl)-4-[[(3~{E})-2-oxo-3-(2-pyridylmethylene)pyrrolidin-1-yl]methyl]benzamide
SMILES	c1ccc(c(c1)N)NC(=O)c2ccc(cc2)CN3C(=O)C(=Cc4ccccn4)CC3
Canonical_SMILES	O=C1N(CC/C/1=Cc1ccccn1)Cc1ccc(cc1)C(=O)Nc1ccccc1N
InChI	1/C24H22N4O2/c25-21-6-1-2-7-22(21)27-23(29)18-10-8-17(9-11-18)16-28-14-12-19(24(28)30)15-20-5-3-4-13-26-20/h1-11,13,15H,12,14,16,25H2,(H,27,29)/f/h27H
InChI_3D	1S/C24H22N4O2/c25-21-6-1-2-7-22(21)27-23(29)18-10-8-17(9-11-18)16-28-14-12-19(24(28)30)15-20-5-3-4-13-26-20/h1-11,13,15H,12,14,16,25H2,(H,27,29)/b19-15+
AuxInfo	1/1/N:1,2,3,4,11,9,10,7,8,5,6,22,12,23,20,24,14,13,18,17,15,16,21,19,27,25,28,26,30,29/E:(8,9)(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;d5;s6;s1;s2;s3;s4;s5d6;s7d8;d9;d10s15;d11;;s18;s17w18;s13;s18;s22;s14;d12s17;s19s23s24;s15;s16s21;d19;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s22;s22;s23;s23;s24;s24;s27;s27;s28;/rC:-4.4694,10.9284,0;-3.4752,11.0357,0;;-.8675,.4975,0;-.1237,7.8954,0;-1.5275,6.8757,0;.467,7.0821,0;-.9367,6.0624,0;-4.8789,10.016,0;-2.8844,10.2224,0;.8675,.4975,0;-.8675,1.5027,0;-1.118,7.7881,0;.0635,6.1615,0;-4.2882,9.2027,0;-3.2879,9.3018,0;.8675,1.5027,0;1.7379,3.0001,0;.9315,3.5913,0;1.735,2.0001,0;-1.7057,8.5971,0;2.5491,3.5875,0;2.2435,4.5413,0;.6512,5.3524,0;0,2.0104,0;1.2389,4.5433,0;-4.6977,8.2904,0;-2.7002,8.4927,0;-.0199,3.2835,0;-1.2988,9.5106,0;-4.7633,11.3329,0;-3.2724,11.4927,0;0,-.5,0;-1.3001,.2469,0;.079,8.3524,0;-2.0248,6.8242,0;.9641,7.1357,0;-1.1415,5.6063,0;-5.3763,9.9645,0;-2.3873,10.2761,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;3.0066,3.7894,0;2.7981,3.1539,0;2.1926,5.0387,0;2.7329,4.6436,0;1.0558,5.6462,0;.2467,5.0585,0;-4.405,7.885,0;-5.1951,8.2397,0;-2.9036,8.036,0;
Duplicates	CHEMBL5193013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193013.sdf