CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06956 (6288)

Formula C₁₈H₁₄ClN₃O₄

MW 371.78

InChIKey BTTFXKUTBNGQTP-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 3.6692

PSA 115.31

MR 97.4884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.10404

PM7_Total_Energy_ev -4405.8047

PM7_Electronic_Energy_ev -31507.78962

PM7_Dipole_Debye 8.40426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -0.98

PM7_COSMO_Area_square_ang 366.13

PM7_COSMO_Volue_cubic_ang 403.19

PM7_Electron_Affinity_ev 0.98

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 3.130630381303813

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

SMILES c1cc(ccc1C(=O)C)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl

Canonical_SMILES O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C

InChI 1/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)/f/h21-22H

InChI_3D 1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)

AuxInfo 1/1/N:18,1,2,3,4,5,6,7,16,9,11,8,10,14,12,13,15,17,26,19,21,20,22,24,25,23/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s7;s3d4;d6s8;s6;s5d13;s8d10;s9;s10;s16;d7;s15s19;s11s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;s24;s25;/rC:-2.3618,-3.2443,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;-3.1722,-1.4102,0;1.6198,-2.3354,0;3.6136,-2.1223,0;-.3065,.9518,0;2.0284,-1.417,0;-3.3559,-3.1356,0;;-2.1721,-1.5107,0;3.0232,-1.3151,0;3.205,-3.0407,0;2.206,-3.1519,0;1.0015,0,0;-3.9447,-3.9438,0;-.5888,-.8082,0;-3.5392,-4.8579,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-4.9391,-3.838,0;-.1833,-1.7223,0;3.4298,-.4015,0;3.7953,-3.8479,0;1.7995,-4.0656,0;-2.1597,-3.7016,0;-4.2614,-2.1704,0;-1.2728,-2.4862,0;-3.3763,-.9537,0;1.1224,-2.3863,0;4.1108,-2.0692,0;-.7821,1.1061,0;-3.0822,-4.6551,0;-3.9962,-5.0606,0;-3.3364,-5.3149,0;1.789,1.1056,0;-1.786,-.2454,0;3.1358,.0029,0;4.2924,-3.794,0;

Duplicates DB06956

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.sdf

Formula	C₁₈H₁₄ClN₃O₄
MW	371.78
InChIKey	BTTFXKUTBNGQTP-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	3.6692
PSA	115.31
MR	97.4884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.10404
PM7_Total_Energy_ev	-4405.8047
PM7_Electronic_Energy_ev	-31507.78962
PM7_Dipole_Debye	8.40426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-0.98
PM7_COSMO_Area_square_ang	366.13
PM7_COSMO_Volue_cubic_ang	403.19
PM7_Electron_Affinity_ev	0.98
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	3.130630381303813
OPENEYE_Name	~{N}-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxy-phenyl)-1~{H}-pyrazole-4-carboxamide
SMILES	c1cc(ccc1C(=O)C)NC(=O)c2cn[nH]c2c3cc(c(cc3O)O)Cl
Canonical_SMILES	O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C
InChI	1/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)/f/h21-22H
InChI_3D	1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
AuxInfo	1/1/N:18,1,2,3,4,5,6,7,16,9,11,8,10,14,12,13,15,17,26,19,21,20,22,24,25,23/E:(2,3)(4,5)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCNNNOOOOClHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s7;s3d4;d6s8;s6;s5d13;s8d10;s9;s10;s16;d7;s15s19;s11s17;d16;d17;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;s24;s25;/rC:-2.3618,-3.2443,0;-3.7641,-2.2226,0;-1.7699,-2.4318,0;-3.1722,-1.4102,0;1.6198,-2.3354,0;3.6136,-2.1223,0;-.3065,.9518,0;2.0284,-1.417,0;-3.3559,-3.1356,0;;-2.1721,-1.5107,0;3.0232,-1.3151,0;3.205,-3.0407,0;2.206,-3.1519,0;1.0015,0,0;-3.9447,-3.9438,0;-.5888,-.8082,0;-3.5392,-4.8579,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-4.9391,-3.838,0;-.1833,-1.7223,0;3.4298,-.4015,0;3.7953,-3.8479,0;1.7995,-4.0656,0;-2.1597,-3.7016,0;-4.2614,-2.1704,0;-1.2728,-2.4862,0;-3.3763,-.9537,0;1.1224,-2.3863,0;4.1108,-2.0692,0;-.7821,1.1061,0;-3.0822,-4.6551,0;-3.9962,-5.0606,0;-3.3364,-5.3149,0;1.789,1.1056,0;-1.786,-.2454,0;3.1358,.0029,0;4.2924,-3.794,0;
Duplicates	DB06956
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06956.sdf