CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177555_p0 (93817)

Formula C₁₉H₁₇ClN₂O₆

MW 404.81

InChIKey MSDLMFOYXOFYBK-LSHGXPIKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP 2.0537

PSA 124.01

MR 101.307

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.75489

PM7_Total_Energy_ev -4974.25292

PM7_Electronic_Energy_ev -39489.77246

PM7_Dipole_Debye 4.08605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.09

PM7_LUMO_Energy_ev -0.895

PM7_COSMO_Area_square_ang 375.14

PM7_COSMO_Volue_cubic_ang 456.72

PM7_Electron_Affinity_ev 0.895

PM7_Ionization_Energy_ev 9.09

PM7_Energy_Gap_ev 8.195

PM7_Global_Hardness_ev 4.0975

PM7_Global_Softness_ev 0.24405125076266015

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -1.024375

PM7_Electrophilicity_ev 3.04149557657108

OPENEYE_Name 2-[[2-(2-benzoyl-4-chloro-anilino)-2-oxo-ethyl]-(carboxymethyl)amino]acetic acid

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)CN(CC(=O)O)CC(=O)O)Cl

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)Cl)CN(CC(=O)O)CC(=O)O

InChI 1/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)/f/h21,24,26H

InChI_3D 1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,17,18,19,9,12,10,11,14,15,16,13,28,20,21,23,24,26,25,27,22/E:(2,3)(4,5)(10,11)(17,18)(24,25,26,27)/gE:(2,3)/F:1,2,3,4,5,7,6,8,17,18,19,9,12,10,11,14,15,16,13,28,20,21,23,26,24,27,25,22/E:(2,3)(4,5)(10,11)(17,18)(24,26)(25,27)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;s15;s16;s11s14;s17s18s19;d13;d14;d15;d16;s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.0007,6.7592,0;1.7371,9.7567,0;3.4648,6.7541,0;.8675,7.2579,0;1.7357,8.7567,0;2.5995,7.2554,0;-.0007,5.7592,0;1.7342,7.7567,0;.866,4.2604,0;-.8646,7.2604,0;2.6039,10.2554,0;3.4634,5.7541,0;.8718,10.2579,0;4.3316,7.2529,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.6181,7.6913,0;1.1168,6.8245,0;2.2357,8.7559,0;1.2357,8.7574,0;2.3489,6.8228,0;2.8501,7.6881,0;.4319,5.5085,0;.8725,10.7579,0;4.7642,7.0023,0;

Duplicates ChEBI177555_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.sdf

Formula	C₁₉H₁₇ClN₂O₆
MW	404.81
InChIKey	MSDLMFOYXOFYBK-LSHGXPIKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	2.0537
PSA	124.01
MR	101.307
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.75489
PM7_Total_Energy_ev	-4974.25292
PM7_Electronic_Energy_ev	-39489.77246
PM7_Dipole_Debye	4.08605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.09
PM7_LUMO_Energy_ev	-0.895
PM7_COSMO_Area_square_ang	375.14
PM7_COSMO_Volue_cubic_ang	456.72
PM7_Electron_Affinity_ev	0.895
PM7_Ionization_Energy_ev	9.09
PM7_Energy_Gap_ev	8.195
PM7_Global_Hardness_ev	4.0975
PM7_Global_Softness_ev	0.24405125076266015
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-1.024375
PM7_Electrophilicity_ev	3.04149557657108
OPENEYE_Name	2-[[2-(2-benzoyl-4-chloro-anilino)-2-oxo-ethyl]-(carboxymethyl)amino]acetic acid
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)CN(CC(=O)O)CC(=O)O)Cl
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)Cl)CN(CC(=O)O)CC(=O)O
InChI	1/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)/f/h21,24,26H
InChI_3D	1S/C19H17ClN2O6/c20-13-6-7-15(14(8-13)19(28)12-4-2-1-3-5-12)21-16(23)9-22(10-17(24)25)11-18(26)27/h1-8H,9-11H2,(H,21,23)(H,24,25)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,17,18,19,9,12,10,11,14,15,16,13,28,20,21,23,24,26,25,27,22/E:(2,3)(4,5)(10,11)(17,18)(24,25,26,27)/gE:(2,3)/F:1,2,3,4,5,7,6,8,17,18,19,9,12,10,11,14,15,16,13,28,20,21,23,26,24,27,25,22/E:(2,3)(4,5)(10,11)(17,18)(24,26)(25,27)/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;s7d8;s9s10;;;;s14;s15;s16;s11s14;s17s18s19;d13;d14;d15;d16;s15;s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.7642,0;-2.6026,5.2629,0;-1.7373,3.7591,0;0,2.0104,0;-.866,4.2604,0;-.8675,5.2604,0;-2.61,4.2578,0;0,3.7604,0;.0007,6.7592,0;1.7371,9.7567,0;3.4648,6.7541,0;.8675,7.2579,0;1.7357,8.7567,0;2.5995,7.2554,0;-.0007,5.7592,0;1.7342,7.7567,0;.866,4.2604,0;-.8646,7.2604,0;2.6039,10.2554,0;3.4634,5.7541,0;.8718,10.2579,0;4.3316,7.2529,0;-3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,6.2642,0;-3.0345,5.5148,0;-1.7365,3.2591,0;.6181,7.6913,0;1.1168,6.8245,0;2.2357,8.7559,0;1.2357,8.7574,0;2.3489,6.8228,0;2.8501,7.6881,0;.4319,5.5085,0;.8725,10.7579,0;4.7642,7.0023,0;
Duplicates	ChEBI177555_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p0.sdf