CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07495_t0 (6945)

Formula C₁₉H₁₈ClN₃O₄

MW 387.82

InChIKey HUNAOTXNHVALTN-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.9575

PSA 107.47

MR 102.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.99047

PM7_Total_Energy_ev -4582.32807

PM7_Electronic_Energy_ev -35704.37315

PM7_Dipole_Debye 7.7357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.637

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 378.2

PM7_COSMO_Volue_cubic_ang 436.39

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.637

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.7725

PM7_Electronigativity_ev 4.7725

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.946921496959503

OPENEYE_Name 5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-(4-methoxyphenyl)-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(ccc1c2c([nH]nc2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC

Canonical_SMILES CCNC(=O)c1n[nH]c(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O

InChI 1/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)/f/h21-22H

InChI_3D 1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,13,11,12,9,14,15,16,27,22,21,20,24,25,23,26/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;d15;s14s20;s16s19;d16;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.1797,-1.7281,0;3.1735,-1.515,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.3684,2.8557,0;-2.3976,-4.7616,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;2.9896,.2058,0;3.3552,-3.2406,0;-2.8031,-3.8476,0;1.3594,-3.4583,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;.6823,-1.779,0;3.6707,-1.4619,0;-3.2141,3.3313,0;-3.5227,2.3801,0;-3.844,3.0101,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;-2.5715,2.0715,0;-2.2629,3.0227,0;1.789,1.1056,0;-1.0946,2.5732,0;2.6957,.6102,0;3.8523,-3.1867,0;

Duplicates DB07495_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.sdf

Formula	C₁₉H₁₈ClN₃O₄
MW	387.82
InChIKey	HUNAOTXNHVALTN-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.9575
PSA	107.47
MR	102.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.99047
PM7_Total_Energy_ev	-4582.32807
PM7_Electronic_Energy_ev	-35704.37315
PM7_Dipole_Debye	7.7357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.637
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	378.2
PM7_COSMO_Volue_cubic_ang	436.39
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.637
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.7725
PM7_Electronigativity_ev	4.7725
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.946921496959503
OPENEYE_Name	5-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-(4-methoxyphenyl)-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(ccc1c2c([nH]nc2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC
Canonical_SMILES	CCNC(=O)c1n[nH]c(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
InChI	1/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)/f/h21-22H
InChI_3D	1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,7,10,8,13,11,12,9,14,15,16,27,22,21,20,24,25,23,26/E:(4,5)(6,7)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;d6s8;s6;s5d12;s8d9;s9;s15;;;s17;d15;s14s20;s16s19;d16;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s21;s22;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;1.1797,-1.7281,0;3.1735,-1.515,0;-1.0305,-1.4144,0;1.5883,-.8097,0;;-2.2143,-3.0393,0;2.5831,-.7078,0;2.7649,-2.4334,0;1.7659,-2.5446,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;-3.3684,2.8557,0;-2.3976,-4.7616,0;-2.4172,2.5471,0;.5008,1.5426,0;1.3133,.9518,0;-1.466,2.2385,0;-2.0006,.591,0;2.9896,.2058,0;3.3552,-3.2406,0;-2.8031,-3.8476,0;1.3594,-3.4583,0;-.125,-2.3795,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;.6823,-1.779,0;3.6707,-1.4619,0;-3.2141,3.3313,0;-3.5227,2.3801,0;-3.844,3.0101,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;-2.5715,2.0715,0;-2.2629,3.0227,0;1.789,1.1056,0;-1.0946,2.5732,0;2.6957,.6102,0;3.8523,-3.1867,0;
Duplicates	DB07495_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t0.sdf