CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07495_t1 (6946)

Formula C₁₉H₁₈ClN₃O₄

MW 387.82

InChIKey HUNAOTXNHVALTN-NPQUBYNZNA-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 -84.96703

PM7_Total_Energy_ev -4582.15482

PM7_Electronic_Energy_ev -35792.2649

PM7_Dipole_Debye 4.24619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.837

PM7_LUMO_Energy_ev -0.628

PM7_COSMO_Area_square_ang 376.06

PM7_COSMO_Volue_cubic_ang 434.75

PM7_Electron_Affinity_ev 0.628

PM7_Ionization_Energy_ev 8.837

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -4.7325

PM7_Electronigativity_ev 4.7325

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 2.7282928797661103

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

SMILES c1cc(ccc1c2c(n[nH]c2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC

Canonical_SMILES CCNC(=O)c1[nH]nc(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/h21,23H

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;s8s9;d9;s15;;;s17;s15;d14s20;s16s19;d16;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.0054,.5886,0;-2.4173,2.551,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-1.4674,2.2382,0;-3.165,1.8792,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.3986,1.1197,0;-2.3976,-4.7616,0;2.9908,.2067,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-.7236,2.9066,0;-4.1148,2.192,0;-2.8031,-3.8476,0;-3.7067,.2262,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.9005,.0997,0;-2.52,3.0403,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.5343,.4106,0;3.4473,.0027,0;1.789,1.1056,0;2.8764,-1.1113,0;-.2482,2.7516,0;-4.2168,2.6814,0;

Duplicates DB07495_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.sdf

Formula	C₁₉H₁₈ClN₃O₄
MW	387.82
InChIKey	HUNAOTXNHVALTN-NPQUBYNZNA-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	-84.96703
PM7_Total_Energy_ev	-4582.15482
PM7_Electronic_Energy_ev	-35792.2649
PM7_Dipole_Debye	4.24619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.837
PM7_LUMO_Energy_ev	-0.628
PM7_COSMO_Area_square_ang	376.06
PM7_COSMO_Volue_cubic_ang	434.75
PM7_Electron_Affinity_ev	0.628
PM7_Ionization_Energy_ev	8.837
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-4.7325
PM7_Electronigativity_ev	4.7325
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	2.7282928797661103
OPENEYE_Name	3-(5-chloro-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-(4-methoxyphenyl)-1~{H}-pyrazole-5-carboxamide
SMILES	c1cc(ccc1c2c(n[nH]c2C(=O)NCC)c3cc(c(cc3O)O)Cl)OC
Canonical_SMILES	CCNC(=O)c1[nH]nc(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/h21,23H
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;s8s9;d9;s15;;;s17;s15;d14s20;s16s19;d16;s11;s12;s10s18;s13;s1;s2;s3;s4;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s20;s22;s24;s25;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.0054,.5886,0;-2.4173,2.551,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-1.4674,2.2382,0;-3.165,1.8792,0;-2.9628,.8945,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.3986,1.1197,0;-2.3976,-4.7616,0;2.9908,.2067,0;1.3133,.9518,0;.5008,1.5426,0;2.583,-.7064,0;1.1805,-1.7228,0;-.7236,2.9066,0;-4.1148,2.192,0;-2.8031,-3.8476,0;-3.7067,.2262,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-1.9005,.0997,0;-2.52,3.0403,0;3.8552,.9158,0;2.9421,1.3236,0;3.6026,1.5762,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;2.5343,.4106,0;3.4473,.0027,0;1.789,1.1056,0;2.8764,-1.1113,0;-.2482,2.7516,0;-4.2168,2.6814,0;
Duplicates	DB07495_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07495_t1.sdf