CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194858_s0 (2537505)

Formula C₁₈H₁₅ClN₂O₄

MW 358.78

InChIKey YBMRECOGWMLGDE-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 3.8119

PSA 78.87

MR 99.896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.37617

PM7_Total_Energy_ev -4233.68232

PM7_Electronic_Energy_ev -31309.08416

PM7_Dipole_Debye 5.75677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.503

PM7_LUMO_Energy_ev -0.62

PM7_COSMO_Area_square_ang 340.04

PM7_COSMO_Volue_cubic_ang 388.64

PM7_Electron_Affinity_ev 0.62

PM7_Ionization_Energy_ev 8.503

PM7_Energy_Gap_ev 7.883

PM7_Global_Hardness_ev 3.9415

PM7_Global_Softness_ev 0.2537105163009007

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.985375

PM7_Electrophilicity_ev 2.639513161233033

OPENEYE_Name (3~{R})-1-(1-chloro-6-oxo-5~{H}-benzo[b][1,4]benzoxazepin-9-yl)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(c(c1)Cl)Oc3cc(ccc3C(=O)N2)N4CCC(C4)C(=O)O

Canonical_SMILES OC(=O)[C@@H]1CCN(C1)c1ccc2c(c1)Oc1c(Cl)cccc1NC2=O

InChI 1/C18H15ClN2O4/c19-13-2-1-3-14-16(13)25-15-8-11(4-5-12(15)17(22)20-14)21-7-6-10(9-21)18(23)24/h1-5,8,10H,6-7,9H2,(H,20,22)(H,23,24)/f/h20,23H

InChI_3D 1S/C18H15ClN2O4/c19-13-2-1-3-14-16(13)25-15-8-11(4-5-12(15)17(22)20-14)21-7-6-10(9-21)18(23)24/h1-5,8,10H,6-7,9H2,(H,20,22)(H,23,24)/t10-/m1/s1

AuxInfo 1/1/N:1,5,3,4,2,15,16,6,17,18,8,7,12,9,10,11,13,14,25,19,20,21,22,24,23/E:(23,24)/F:1,5,3,4,2,15,16,6,17,18,8,7,12,9,10,11,13,14,25,19,20,21,24,22,23/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s4d6;s3;s6d7;d9;d5s11;s7;;;s15;;s14s15s17;s9s13;s8s16s17;d13;d14;s10s11;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:;4.9146,.7195,0;.7377,.6898,0;5.6612,.0428,0;.2313,-.9837,0;4.4941,-1.2472,0;3.962,.4062,0;5.451,-.9405,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;1.2003,-1.2778,0;3.3333,1.1944,0;9.0927,-1.2572,0;6.9979,-3.0192,0;6.0872,-2.6064,0;7.176,-1.4071,0;7.6711,-2.2777,0;2.3292,1.193,0;6.1924,-1.6115,0;3.7665,2.0957,0;10.0039,-1.6692,0;2.8446,-1.0154,0;8.9939,-.2621,0;1.4306,-2.2509,0;-.4785,.1449,0;5.0185,1.2086,0;.6239,1.1767,0;6.1371,.1963,0;-.1333,-1.3258,0;4.3889,-1.736,0;7.401,-3.3151,0;6.7454,-3.4508,0;5.9305,-3.0812,0;5.5984,-2.5011,0;7.0239,-.9308,0;7.6339,-1.2064,0;8.0038,-2.6509,0;2.1114,1.6431,0;9.4001,.0295,0;

Duplicates CHEMBL5194858_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.sdf

Formula	C₁₈H₁₅ClN₂O₄
MW	358.78
InChIKey	YBMRECOGWMLGDE-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	3.8119
PSA	78.87
MR	99.896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.37617
PM7_Total_Energy_ev	-4233.68232
PM7_Electronic_Energy_ev	-31309.08416
PM7_Dipole_Debye	5.75677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.503
PM7_LUMO_Energy_ev	-0.62
PM7_COSMO_Area_square_ang	340.04
PM7_COSMO_Volue_cubic_ang	388.64
PM7_Electron_Affinity_ev	0.62
PM7_Ionization_Energy_ev	8.503
PM7_Energy_Gap_ev	7.883
PM7_Global_Hardness_ev	3.9415
PM7_Global_Softness_ev	0.2537105163009007
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.985375
PM7_Electrophilicity_ev	2.639513161233033
OPENEYE_Name	(3~{R})-1-(1-chloro-6-oxo-5~{H}-benzo[b][1,4]benzoxazepin-9-yl)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(c(c1)Cl)Oc3cc(ccc3C(=O)N2)N4CCC(C4)C(=O)O
Canonical_SMILES	OC(=O)[C@@H]1CCN(C1)c1ccc2c(c1)Oc1c(Cl)cccc1NC2=O
InChI	1/C18H15ClN2O4/c19-13-2-1-3-14-16(13)25-15-8-11(4-5-12(15)17(22)20-14)21-7-6-10(9-21)18(23)24/h1-5,8,10H,6-7,9H2,(H,20,22)(H,23,24)/f/h20,23H
InChI_3D	1S/C18H15ClN2O4/c19-13-2-1-3-14-16(13)25-15-8-11(4-5-12(15)17(22)20-14)21-7-6-10(9-21)18(23)24/h1-5,8,10H,6-7,9H2,(H,20,22)(H,23,24)/t10-/m1/s1
AuxInfo	1/1/N:1,5,3,4,2,15,16,6,17,18,8,7,12,9,10,11,13,14,25,19,20,21,22,24,23/E:(23,24)/F:1,5,3,4,2,15,16,6,17,18,8,7,12,9,10,11,13,14,25,19,20,21,24,22,23/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOClHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;s2;s4d6;s3;s6d7;d9;d5s11;s7;;;s15;;s14s15s17;s9s13;s8s16s17;d13;d14;s10s11;s14;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s24;/rC:;4.9146,.7195,0;.7377,.6898,0;5.6612,.0428,0;.2313,-.9837,0;4.4941,-1.2472,0;3.962,.4062,0;5.451,-.9405,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;1.2003,-1.2778,0;3.3333,1.1944,0;9.0927,-1.2572,0;6.9979,-3.0192,0;6.0872,-2.6064,0;7.176,-1.4071,0;7.6711,-2.2777,0;2.3292,1.193,0;6.1924,-1.6115,0;3.7665,2.0957,0;10.0039,-1.6692,0;2.8446,-1.0154,0;8.9939,-.2621,0;1.4306,-2.2509,0;-.4785,.1449,0;5.0185,1.2086,0;.6239,1.1767,0;6.1371,.1963,0;-.1333,-1.3258,0;4.3889,-1.736,0;7.401,-3.3151,0;6.7454,-3.4508,0;5.9305,-3.0812,0;5.5984,-2.5011,0;7.0239,-.9308,0;7.6339,-1.2064,0;8.0038,-2.6509,0;2.1114,1.6431,0;9.4001,.0295,0;
Duplicates	CHEMBL5194858_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194858_s0.sdf