CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8981 (4028)

Formula C₁₈H₁₅ClN₂O₄

MW 358.78

InChIKey VFYQJNIDOUTUCX-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 3.5261

PSA 81.42

MR 95.4153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.57537

PM7_Total_Energy_ev -4232.11811

PM7_Electronic_Energy_ev -31196.90993

PM7_Dipole_Debye 5.29949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.034

PM7_LUMO_Energy_ev -1.252

PM7_COSMO_Area_square_ang 359.41

PM7_COSMO_Volue_cubic_ang 397.03

PM7_Electron_Affinity_ev 1.252

PM7_Ionization_Energy_ev 9.034

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 3.398926882549473

OPENEYE_Name 1-(4-chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid

SMILES c1cc2c(c(c1)OCCC)c(=O)c(nn2c3ccc(cc3)Cl)C(=O)O

Canonical_SMILES CCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O

InChI 1/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)

AuxInfo 1/1/N:16,17,1,2,5,6,7,3,4,18,12,9,10,11,8,14,13,15,25,19,20,21,22,23,24/E:(6,7)(8,9)(23,24)/F:16,17,1,2,5,6,7,3,4,18,12,9,10,11,8,14,13,15,25,19,20,21,23,22,24/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s8;s13;s14;;s16;s17;d14;s9s10s19;d13;d15;s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s23;/rC:0,1.0057,0;.8679,1.5135,0;1.7277,3.7576,0;3.4627,3.7622,0;;1.725,4.7628,0;3.46,4.7674,0;1.7371,0,0;2.5965,3.2624,0;1.7358,1.0057,0;.8679,-.4978,0;2.5912,5.2728,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;-1.731,-2.997,0;-.8648,-2.4972,0;.0014,-1.9975,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3406,-1.4979,0;5.2069,.002,0;.8676,-1.4978,0;2.5885,6.2728,0;-.4337,1.2544,0;.8679,2.0135,0;1.2957,3.5058,0;3.896,3.5127,0;-.4327,-.2506,0;1.2906,5.0103,0;3.8931,5.0173,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-2.1641,-3.2468,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-.2485,-1.5644,0;.2512,-2.4306,0;5.6398,-.2481,0;

Duplicates ChEBI8981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.sdf

Formula	C₁₈H₁₅ClN₂O₄
MW	358.78
InChIKey	VFYQJNIDOUTUCX-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	3.5261
PSA	81.42
MR	95.4153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.57537
PM7_Total_Energy_ev	-4232.11811
PM7_Electronic_Energy_ev	-31196.90993
PM7_Dipole_Debye	5.29949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.034
PM7_LUMO_Energy_ev	-1.252
PM7_COSMO_Area_square_ang	359.41
PM7_COSMO_Volue_cubic_ang	397.03
PM7_Electron_Affinity_ev	1.252
PM7_Ionization_Energy_ev	9.034
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	3.398926882549473
OPENEYE_Name	1-(4-chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic acid
SMILES	c1cc2c(c(c1)OCCC)c(=O)c(nn2c3ccc(cc3)Cl)C(=O)O
Canonical_SMILES	CCCOc1cccc2c1c(=O)c(nn2c1ccc(cc1)Cl)C(=O)O
InChI	1/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C18H15ClN2O4/c1-2-10-25-14-5-3-4-13-15(14)17(22)16(18(23)24)20-21(13)12-8-6-11(19)7-9-12/h3-9H,2,10H2,1H3,(H,23,24)
AuxInfo	1/1/N:16,17,1,2,5,6,7,3,4,18,12,9,10,11,8,14,13,15,25,19,20,21,22,23,24/E:(6,7)(8,9)(23,24)/F:16,17,1,2,5,6,7,3,4,18,12,9,10,11,8,14,13,15,25,19,20,21,23,22,24/E:(6,7)(8,9)/rA:40nCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;s3d4;s2d8;d5s8;s6d7;s8;s13;s14;;s16;s17;d14;s9s10s19;d13;d15;s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s18;s18;s23;/rC:0,1.0057,0;.8679,1.5135,0;1.7277,3.7576,0;3.4627,3.7622,0;;1.725,4.7628,0;3.46,4.7674,0;1.7371,0,0;2.5965,3.2624,0;1.7358,1.0057,0;.8679,-.4978,0;2.5912,5.2728,0;2.6038,-.4989,0;3.4748,.0022,0;4.3408,-.4979,0;-1.731,-2.997,0;-.8648,-2.4972,0;.0014,-1.9975,0;3.4735,1.0079,0;2.6012,1.5124,0;2.6037,-1.4989,0;4.3406,-1.4979,0;5.2069,.002,0;.8676,-1.4978,0;2.5885,6.2728,0;-.4337,1.2544,0;.8679,2.0135,0;1.2957,3.5058,0;3.896,3.5127,0;-.4327,-.2506,0;1.2906,5.0103,0;3.8931,5.0173,0;-1.4811,-3.4301,0;-1.9808,-2.5639,0;-2.1641,-3.2468,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-.2485,-1.5644,0;.2512,-2.4306,0;5.6398,-.2481,0;
Duplicates	ChEBI8981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/ChEBI8981.sdf