CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177555_p7 (93818)

Formula C₁₉H₁₆ClN₂O₆

MW 403.8

InChIKey MSDLMFOYXOFYBK-WJKKJXCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.2

logP 0.6366

PSA 125.21

MR 102.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.88128

PM7_Total_Energy_ev -4962.11898

PM7_Electronic_Energy_ev -36832.66124

PM7_Dipole_Debye 31.94855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.196

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 399.86

PM7_COSMO_Volue_cubic_ang 449.14

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 6.196

PM7_Energy_Gap_ev 6.296

PM7_Global_Hardness_ev 3.148

PM7_Global_Softness_ev 0.3176620076238882

PM7_Chemical_Potential_ev -3.048

PM7_Electronigativity_ev 3.048

PM7_Back_Donation_Energy_ev -0.787

PM7_Electrophilicity_ev 1.4755883100381195

OPENEYE_Name 2-[[2-(2-benzoyl-4-chloro-anilino)-2-oxo-ethyl]-(carboxylatomethyl)ammonio]acetate

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])Cl

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)Cl)C[NH+](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)/p-1/fC19H16ClN2O6/h21-22H/q-1

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)/p+1

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:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNN+OOOOO-O-ClHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.0142,0;-2.6026,4.5129,0;-1.7373,3.0091,0;0,2.0104,0;-.866,3.5104,0;-.8675,4.5104,0;-2.61,3.5078,0;0,3.0104,0;.0007,6.0092,0;2.7317,5.2732,0;.7367,8.7402,0;.8675,6.5079,0;2.233,6.1399,0;1.2355,7.8734,0;-.0007,5.0092,0;1.7342,7.0067,0;.866,3.5104,0;-.8646,6.5104,0;3.7317,5.2717,0;-.2633,8.7416,0;2.2305,4.4079,0;1.238,9.6055,0;-3.4767,3.009,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,5.5142,0;-3.0345,4.7648,0;-1.7365,2.5091,0;1.1168,6.0745,0;.6181,6.9413,0;2.6663,6.3893,0;1.7996,5.8905,0;.8021,7.624,0;1.6689,8.1228,0;.4319,4.7585,0;2.1676,7.256,0;

Duplicates ChEBI177555_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.sdf

Formula	C₁₉H₁₆ClN₂O₆
MW	403.8
InChIKey	MSDLMFOYXOFYBK-WJKKJXCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.2
logP	0.6366
PSA	125.21
MR	102.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.88128
PM7_Total_Energy_ev	-4962.11898
PM7_Electronic_Energy_ev	-36832.66124
PM7_Dipole_Debye	31.94855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.196
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	399.86
PM7_COSMO_Volue_cubic_ang	449.14
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	6.196
PM7_Energy_Gap_ev	6.296
PM7_Global_Hardness_ev	3.148
PM7_Global_Softness_ev	0.3176620076238882
PM7_Chemical_Potential_ev	-3.048
PM7_Electronigativity_ev	3.048
PM7_Back_Donation_Energy_ev	-0.787
PM7_Electrophilicity_ev	1.4755883100381195
OPENEYE_Name	2-[[2-(2-benzoyl-4-chloro-anilino)-2-oxo-ethyl]-(carboxylatomethyl)ammonio]acetate
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])Cl
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)Cl)C[NH+](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)/p-1/fC19H16ClN2O6/h21-22H/q-1
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)/p+1
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:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNN+OOOOO-O-ClHHHHHHHHHHHHHHHH/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;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7313,5.0142,0;-2.6026,4.5129,0;-1.7373,3.0091,0;0,2.0104,0;-.866,3.5104,0;-.8675,4.5104,0;-2.61,3.5078,0;0,3.0104,0;.0007,6.0092,0;2.7317,5.2732,0;.7367,8.7402,0;.8675,6.5079,0;2.233,6.1399,0;1.2355,7.8734,0;-.0007,5.0092,0;1.7342,7.0067,0;.866,3.5104,0;-.8646,6.5104,0;3.7317,5.2717,0;-.2633,8.7416,0;2.2305,4.4079,0;1.238,9.6055,0;-3.4767,3.009,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.7299,5.5142,0;-3.0345,4.7648,0;-1.7365,2.5091,0;1.1168,6.0745,0;.6181,6.9413,0;2.6663,6.3893,0;1.7996,5.8905,0;.8021,7.624,0;1.6689,8.1228,0;.4319,4.7585,0;2.1676,7.256,0;
Duplicates	ChEBI177555_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177555_p7.sdf