CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101793 (1928)

Formula C₁₉H₂₀ClN₃O₃

MW 373.84

InChIKey MGMHMBGBHIGPBP-WKAABZQDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 4.1124

PSA 92.18

MR 99.8345

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.61383

PM7_Total_Energy_ev -4315.89131

PM7_Electronic_Energy_ev -33125.06256

PM7_Dipole_Debye 6.50725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.484

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 376.69

PM7_COSMO_Volue_cubic_ang 430.63

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 9.484

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.472

PM7_Electronigativity_ev 5.472

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.731653040877368

OPENEYE_Name 2-chloro-4-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoic acid

SMILES c1cc(cc(c1C(=O)O)Cl)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C

Canonical_SMILES O=C(c1cnc2c(n1)C(C)(C)CC2(C)C)Nc1ccc(c(c1)Cl)C(=O)O

InChI 1/C19H20ClN3O3/c1-18(2)9-19(3,4)15-14(18)21-8-13(23-15)16(24)22-10-5-6-11(17(25)26)12(20)7-10/h5-8H,9H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H

InChI_3D 1S/C19H20ClN3O3/c1-18(2)9-19(3,4)15-14(18)21-8-13(23-15)16(24)22-10-5-6-11(17(25)26)12(20)7-10/h5-8H,9H2,1-4H3,(H,22,24)(H,25,26)

AuxInfo 1/1/N:16,17,18,19,2,1,3,4,13,6,5,7,8,9,10,12,11,14,15,26,20,22,21,24,23,25/E:(1,2)(3,4)(25,26)/F:16,17,18,19,2,1,3,4,13,6,5,7,8,9,10,12,11,14,15,26,20,22,21,24,25,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;s5;s8;;s9s13;s10s13;s14;s14;s15;s15;s4d9;s8d10;s6s12;d11;d12;s11;s7;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s25;/rC:-2.5925,-4.5132,0;-1.7293,-4.0083,0;-2.6012,-2.5081,0;;-3.4644,-4.0131,0;-1.7292,-3.0082,0;-3.4732,-3.008,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3275,-4.5182,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-5.1964,-4.0232,0;-1.732,-1.0082,0;-4.3217,-5.5181,0;-4.3407,-2.5105,0;-2.5903,-5.0132,0;-1.2956,-4.257,0;-2.6012,-2.0081,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-.4306,-2.7564,0;-4.7533,-5.7706,0;

Duplicates CHEMBL101793

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.sdf

Formula	C₁₉H₂₀ClN₃O₃
MW	373.84
InChIKey	MGMHMBGBHIGPBP-WKAABZQDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	4.1124
PSA	92.18
MR	99.8345
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.61383
PM7_Total_Energy_ev	-4315.89131
PM7_Electronic_Energy_ev	-33125.06256
PM7_Dipole_Debye	6.50725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.484
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	376.69
PM7_COSMO_Volue_cubic_ang	430.63
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	9.484
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.472
PM7_Electronigativity_ev	5.472
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.731653040877368
OPENEYE_Name	2-chloro-4-[(5,5,7,7-tetramethyl-6~{H}-cyclopenta[b]pyrazine-3-carbonyl)amino]benzoic acid
SMILES	c1cc(cc(c1C(=O)O)Cl)NC(=O)c2cnc3c(n2)C(CC3(C)C)(C)C
Canonical_SMILES	O=C(c1cnc2c(n1)C(C)(C)CC2(C)C)Nc1ccc(c(c1)Cl)C(=O)O
InChI	1/C19H20ClN3O3/c1-18(2)9-19(3,4)15-14(18)21-8-13(23-15)16(24)22-10-5-6-11(17(25)26)12(20)7-10/h5-8H,9H2,1-4H3,(H,22,24)(H,25,26)/f/h22,25H
InChI_3D	1S/C19H20ClN3O3/c1-18(2)9-19(3,4)15-14(18)21-8-13(23-15)16(24)22-10-5-6-11(17(25)26)12(20)7-10/h5-8H,9H2,1-4H3,(H,22,24)(H,25,26)
AuxInfo	1/1/N:16,17,18,19,2,1,3,4,13,6,5,7,8,9,10,12,11,14,15,26,20,22,21,24,23,25/E:(1,2)(3,4)(25,26)/F:16,17,18,19,2,1,3,4,13,6,5,7,8,9,10,12,11,14,15,26,20,22,21,24,25,23/E:(1,2)(3,4)/rA:46nCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;s5;s8;;s9s13;s10s13;s14;s14;s15;s15;s4d9;s8d10;s6s12;d11;d12;s11;s7;s1;s2;s3;s4;s13;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s22;s25;/rC:-2.5925,-4.5132,0;-1.7293,-4.0083,0;-2.6012,-2.5081,0;;-3.4644,-4.0131,0;-1.7292,-3.0082,0;-3.4732,-3.008,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.3275,-4.5182,0;-.8653,-1.507,0;3.2858,-.5036,0;2.6938,.311,0;2.6938,-1.3184,0;2.2871,1.2246,0;4.2093,1.186,0;4.2093,-2.1935,0;2.287,-2.2319,0;.868,.5079,0;.868,-1.5037,0;-.8639,-2.507,0;-5.1964,-4.0232,0;-1.732,-1.0082,0;-4.3217,-5.5181,0;-4.3407,-2.5105,0;-2.5903,-5.0132,0;-1.2956,-4.257,0;-2.6012,-2.0081,0;-.4337,.2487,0;3.6573,-.169,0;3.6574,-.8382,0;1.8304,1.0213,0;2.7439,1.4279,0;2.0838,1.6814,0;3.9593,1.619,0;4.4593,.753,0;4.6423,1.436,0;4.4593,-1.7605,0;3.9593,-2.6265,0;4.6423,-2.4435,0;1.8302,-2.0285,0;2.7438,-2.4353,0;2.0836,-2.6887,0;-.4306,-2.7564,0;-4.7533,-5.7706,0;
Duplicates	CHEMBL101793
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101793.sdf