CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190274 (2532465)

Formula C₁₆H₁₆N₄O₂

MW 296.33

InChIKey RLRORAILGFTQMT-ZLFIFRQKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 3.1189

PSA 97.11

MR 83.6883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.14584

PM7_Total_Energy_ev -3516.16099

PM7_Electronic_Energy_ev -24829.23776

PM7_Dipole_Debye 2.59589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev -0.598

PM7_COSMO_Area_square_ang 322.42

PM7_COSMO_Volue_cubic_ang 348.84

PM7_Electron_Affinity_ev 0.598

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 8.006

PM7_Global_Hardness_ev 4.003

PM7_Global_Softness_ev 0.2498126405196103

PM7_Chemical_Potential_ev -4.601

PM7_Electronigativity_ev 4.601

PM7_Back_Donation_Energy_ev -1.00075

PM7_Electrophilicity_ev 2.6441669997501873

OPENEYE_Name 2-[[2-(cyclopropanecarbonylamino)-4-pyridyl]amino]benzamide

SMILES c1ccc(c(c1)C(=O)N)Nc2ccnc(c2)NC(=O)C3CC3

Canonical_SMILES O=C(C1CC1)Nc1nccc(c1)Nc1ccccc1C(=O)N

InChI 1/C16H16N4O2/c17-15(21)12-3-1-2-4-13(12)19-11-7-8-18-14(9-11)20-16(22)10-5-6-10/h1-4,7-10H,5-6H2,(H2,17,21)(H2,18,19,20,22)/f/h19-20H,17H2

InChI_3D 1S/C16H16N4O2/c17-15(21)12-3-1-2-4-13(12)19-11-7-8-18-14(9-11)20-16(22)10-5-6-10/h1-4,7-10H,5-6H2,(H2,17,21)(H2,18,19,20,22)

AuxInfo 1/1/N:1,2,3,4,14,15,5,7,6,16,10,8,9,11,12,13,18,17,19,20,21,22/E:(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;;s14;s13s14s15;s7d11;s12;s9s10;s11s13;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s19;s20;/rC:2.6071,-3.2552,0;2.61,-2.2552,0;1.7425,-3.7577,0;1.7395,-1.7526,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.872,-3.2551,0;.866,-2.25,0;;.8675,1.5027,0;.0074,-3.7577,0;1.7379,3.0001,0;2.2662,4.4403,0;3.2506,4.2641,0;2.6054,3.4976,0;0,2.0104,0;.0104,-4.7577,0;0,-1.75,0;1.735,2.0001,0;-.8601,-3.2602,0;.8734,3.5027,0;3.0401,-3.5052,0;3.0434,-2.0058,0;1.7432,-4.2577,0;1.7409,-1.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-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;.4441,-5.0064,0;-.4219,-5.009,0;-.433,-2,0;2.1673,1.7489,0;

Duplicates CHEMBL5190274

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.sdf

Formula	C₁₆H₁₆N₄O₂
MW	296.33
InChIKey	RLRORAILGFTQMT-ZLFIFRQKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	3.1189
PSA	97.11
MR	83.6883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.14584
PM7_Total_Energy_ev	-3516.16099
PM7_Electronic_Energy_ev	-24829.23776
PM7_Dipole_Debye	2.59589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	-0.598
PM7_COSMO_Area_square_ang	322.42
PM7_COSMO_Volue_cubic_ang	348.84
PM7_Electron_Affinity_ev	0.598
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	8.006
PM7_Global_Hardness_ev	4.003
PM7_Global_Softness_ev	0.2498126405196103
PM7_Chemical_Potential_ev	-4.601
PM7_Electronigativity_ev	4.601
PM7_Back_Donation_Energy_ev	-1.00075
PM7_Electrophilicity_ev	2.6441669997501873
OPENEYE_Name	2-[[2-(cyclopropanecarbonylamino)-4-pyridyl]amino]benzamide
SMILES	c1ccc(c(c1)C(=O)N)Nc2ccnc(c2)NC(=O)C3CC3
Canonical_SMILES	O=C(C1CC1)Nc1nccc(c1)Nc1ccccc1C(=O)N
InChI	1/C16H16N4O2/c17-15(21)12-3-1-2-4-13(12)19-11-7-8-18-14(9-11)20-16(22)10-5-6-10/h1-4,7-10H,5-6H2,(H2,17,21)(H2,18,19,20,22)/f/h19-20H,17H2
InChI_3D	1S/C16H16N4O2/c17-15(21)12-3-1-2-4-13(12)19-11-7-8-18-14(9-11)20-16(22)10-5-6-10/h1-4,7-10H,5-6H2,(H2,17,21)(H2,18,19,20,22)
AuxInfo	1/1/N:1,2,3,4,14,15,5,7,6,16,10,8,9,11,12,13,18,17,19,20,21,22/E:(5,6)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;d3;d4s8;s5d6;s6;s8;;;s14;s13s14s15;s7d11;s12;s9s10;s11s13;d12;d13;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s19;s20;/rC:2.6071,-3.2552,0;2.61,-2.2552,0;1.7425,-3.7577,0;1.7395,-1.7526,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.872,-3.2551,0;.866,-2.25,0;;.8675,1.5027,0;.0074,-3.7577,0;1.7379,3.0001,0;2.2662,4.4403,0;3.2506,4.2641,0;2.6054,3.4976,0;0,2.0104,0;.0104,-4.7577,0;0,-1.75,0;1.735,2.0001,0;-.8601,-3.2602,0;.8734,3.5027,0;3.0401,-3.5052,0;3.0434,-2.0058,0;1.7432,-4.2577,0;1.7409,-1.2526,0;-1.3001,.2469,0;1.3001,.2469,0;-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;.4441,-5.0064,0;-.4219,-5.009,0;-.433,-2,0;2.1673,1.7489,0;
Duplicates	CHEMBL5190274
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190274.sdf