CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194277 (107546)

Formula C₂₂H₁₆ClN₃O

MW 373.84

InChIKey IBNQBFUQMVEVQX-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.66

logP 5.518

PSA 46.92

MR 108.224

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.81505

PM7_Total_Energy_ev -4036.87879

PM7_Electronic_Energy_ev -31706.21503

PM7_Dipole_Debye 5.62061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.665

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 378.21

PM7_COSMO_Volue_cubic_ang 426.07

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.665

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -4.874

PM7_Electronigativity_ev 4.874

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.13319388024268

OPENEYE_Name 2-chloro-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide

SMILES c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccccc4Cl

Canonical_SMILES Clc1ccccc1C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1

InChI 1/C22H16ClN3O/c23-19-14-8-7-13-18(19)22(27)24-21-15-20(16-9-3-1-4-10-16)25-26(21)17-11-5-2-6-12-17/h1-15H,(H,24,27)/f/h24H

InChI_3D 1S/C22H16ClN3O/c23-19-14-8-7-13-18(19)22(27)24-21-15-20(16-9-3-1-4-10-16)25-26(21)17-11-5-2-6-12-17/h1-15H,(H,24,27)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,12,13,11,14,15,16,18,17,19,20,21,22,27,25,23,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;;d9s10;d11;d12s13;d14s17;s15s16;d15;s17;d20;s18s21s23;s21s22;d22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;1.9414,-4.2589,0;3.9712,.8996,0;3.4374,2.5504,0;2.9367,-4.1614,0;-1.4729,2.2423,0;-2.0083,.592,0;1.3546,-3.4491,0;3.0148,.5903,0;2.4809,2.2411,0;3.3493,-3.2448,0;;-1.2577,1.2604,0;1.7673,-2.5325,0;2.2648,1.2595,0;2.7667,-2.4257,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;3.1773,-1.5139,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;1.7361,-4.7148,0;4.3428,.565,0;3.5427,3.0392,0;3.2283,-4.5675,0;-1.1024,2.5781,0;-1.9056,.1026,0;.8572,-3.5,0;2.9116,.101,0;2.1108,2.5773,0;3.847,-3.1961,0;-.2944,-.4041,0;2.0856,-.7581,0;

Duplicates ChEBI194277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.sdf

Formula	C₂₂H₁₆ClN₃O
MW	373.84
InChIKey	IBNQBFUQMVEVQX-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.66
logP	5.518
PSA	46.92
MR	108.224
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.81505
PM7_Total_Energy_ev	-4036.87879
PM7_Electronic_Energy_ev	-31706.21503
PM7_Dipole_Debye	5.62061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.665
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	378.21
PM7_COSMO_Volue_cubic_ang	426.07
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.665
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-4.874
PM7_Electronigativity_ev	4.874
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.13319388024268
OPENEYE_Name	2-chloro-~{N}-(2,5-diphenylpyrazol-3-yl)benzamide
SMILES	c1ccc(cc1)c2cc(n(n2)c3ccccc3)NC(=O)c4ccccc4Cl
Canonical_SMILES	Clc1ccccc1C(=O)Nc1cc(nn1c1ccccc1)c1ccccc1
InChI	1/C22H16ClN3O/c23-19-14-8-7-13-18(19)22(27)24-21-15-20(16-9-3-1-4-10-16)25-26(21)17-11-5-2-6-12-17/h1-15H,(H,24,27)/f/h24H
InChI_3D	1S/C22H16ClN3O/c23-19-14-8-7-13-18(19)22(27)24-21-15-20(16-9-3-1-4-10-16)25-26(21)17-11-5-2-6-12-17/h1-15H,(H,24,27)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,12,13,11,14,15,16,18,17,19,20,21,22,27,25,23,24,26/E:(3,4)(5,6)(9,10)(11,12)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHH/rB:;d1;s1;;d2;s2;d5;s3;d4;s5;s6;d7;s8;;d9s10;d11;d12s13;d14s17;s15s16;d15;s17;d20;s18s21s23;s21s22;d22;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;/rC:-3.1699,1.8809,0;4.1777,1.8781,0;-2.429,2.5525,0;-2.9645,.9022,0;1.9414,-4.2589,0;3.9712,.8996,0;3.4374,2.5504,0;2.9367,-4.1614,0;-1.4729,2.2423,0;-2.0083,.592,0;1.3546,-3.4491,0;3.0148,.5903,0;2.4809,2.2411,0;3.3493,-3.2448,0;;-1.2577,1.2604,0;1.7673,-2.5325,0;2.2648,1.2595,0;2.7667,-2.4257,0;-.3065,.9518,0;1.0015,0,0;1.1805,-1.7228,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;.1858,-1.8261,0;3.1773,-1.5139,0;-3.6455,2.0352,0;4.6534,2.0319,0;-2.5339,3.0414,0;-3.3364,.568,0;1.7361,-4.7148,0;4.3428,.565,0;3.5427,3.0392,0;3.2283,-4.5675,0;-1.1024,2.5781,0;-1.9056,.1026,0;.8572,-3.5,0;2.9116,.101,0;2.1108,2.5773,0;3.847,-3.1961,0;-.2944,-.4041,0;2.0856,-.7581,0;
Duplicates	ChEBI194277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194277.sdf