CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189564 (2531654)

Formula C₁₇H₁₅ClN₂O₂

MW 314.77

InChIKey OHVZTDHFKRIPMQ-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.5012

PSA 41.57

MR 93.3172

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.58637

PM7_Total_Energy_ev -3519.80421

PM7_Electronic_Energy_ev -25493.75046

PM7_Dipole_Debye 6.38058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.873

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 310.63

PM7_COSMO_Volue_cubic_ang 353.21

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 7.873

PM7_Energy_Gap_ev 7.125

PM7_Global_Hardness_ev 3.5625

PM7_Global_Softness_ev 0.2807017543859649

PM7_Chemical_Potential_ev -4.3105

PM7_Electronigativity_ev 4.3105

PM7_Back_Donation_Energy_ev -0.890625

PM7_Electrophilicity_ev 2.6077768771929826

OPENEYE_Name 10-chloro-2-pyrrolidin-1-yl-5~{H}-benzo[b][1,4]benzoxazepin-6-one

SMILES c1cc2c(c(c1)Cl)Oc3cc(ccc3NC2=O)N4CCCC4

Canonical_SMILES O=C1Nc2ccc(cc2Oc2c1cccc2Cl)N1CCCC1

InChI 1/C17H15ClN2O2/c18-13-5-3-4-12-16(13)22-15-10-11(20-8-1-2-9-20)6-7-14(15)19-17(12)21/h3-7,10H,1-2,8-9H2,(H,19,21)/f/h19H

InChI_3D 1S/C17H15ClN2O2/c18-13-5-3-4-12-16(13)22-15-10-11(20-8-1-2-9-20)6-7-14(15)19-17(12)21/h3-7,10H,1-2,8-9H2,(H,19,21)

AuxInfo 1/1/N:14,15,1,2,5,3,4,16,17,6,8,7,12,9,10,11,13,22,18,19,20,21/E:(1,2)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d7;d5s11;s7;;s14;s14;s15;s9s13;s8s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;.7377,.6898,0;5.6612,.0428,0;4.9146,.7195,0;.2313,-.9837,0;4.4941,-1.2472,0;1.6999,.3997,0;5.451,-.9405,0;3.962,.4062,0;3.7517,-.5772,0;1.9312,-.584,0;1.2003,-1.2778,0;2.3292,1.193,0;6.9979,-3.0192,0;7.6711,-2.2777,0;6.0872,-2.6064,0;7.176,-1.4071,0;3.3333,1.1944,0;6.1924,-1.6115,0;1.8935,2.0931,0;2.8446,-1.0154,0;1.4306,-2.2509,0;-.4785,.1449,0;.6239,1.1767,0;6.1371,.1963,0;5.0185,1.2086,0;-.1333,-1.3258,0;4.3889,-1.736,0;7.401,-3.3151,0;6.7454,-3.4508,0;8.0773,-1.9861,0;8.0038,-2.6509,0;5.9305,-3.0812,0;5.5984,-2.5011,0;7.0239,-.9308,0;7.6339,-1.2064,0;3.5499,1.645,0;

Duplicates CHEMBL5189564

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.sdf

Formula	C₁₇H₁₅ClN₂O₂
MW	314.77
InChIKey	OHVZTDHFKRIPMQ-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.5012
PSA	41.57
MR	93.3172
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.58637
PM7_Total_Energy_ev	-3519.80421
PM7_Electronic_Energy_ev	-25493.75046
PM7_Dipole_Debye	6.38058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.873
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	310.63
PM7_COSMO_Volue_cubic_ang	353.21
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	7.873
PM7_Energy_Gap_ev	7.125
PM7_Global_Hardness_ev	3.5625
PM7_Global_Softness_ev	0.2807017543859649
PM7_Chemical_Potential_ev	-4.3105
PM7_Electronigativity_ev	4.3105
PM7_Back_Donation_Energy_ev	-0.890625
PM7_Electrophilicity_ev	2.6077768771929826
OPENEYE_Name	10-chloro-2-pyrrolidin-1-yl-5~{H}-benzo[b][1,4]benzoxazepin-6-one
SMILES	c1cc2c(c(c1)Cl)Oc3cc(ccc3NC2=O)N4CCCC4
Canonical_SMILES	O=C1Nc2ccc(cc2Oc2c1cccc2Cl)N1CCCC1
InChI	1/C17H15ClN2O2/c18-13-5-3-4-12-16(13)22-15-10-11(20-8-1-2-9-20)6-7-14(15)19-17(12)21/h3-7,10H,1-2,8-9H2,(H,19,21)/f/h19H
InChI_3D	1S/C17H15ClN2O2/c18-13-5-3-4-12-16(13)22-15-10-11(20-8-1-2-9-20)6-7-14(15)19-17(12)21/h3-7,10H,1-2,8-9H2,(H,19,21)
AuxInfo	1/1/N:14,15,1,2,5,3,4,16,17,6,8,7,12,9,10,11,13,22,18,19,20,21/E:(1,2)(8,9)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s3d6;s4;s6d9;d7;d5s11;s7;;s14;s14;s15;s9s13;s8s16s17;d13;s10s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;/rC:;.7377,.6898,0;5.6612,.0428,0;4.9146,.7195,0;.2313,-.9837,0;4.4941,-1.2472,0;1.6999,.3997,0;5.451,-.9405,0;3.962,.4062,0;3.7517,-.5772,0;1.9312,-.584,0;1.2003,-1.2778,0;2.3292,1.193,0;6.9979,-3.0192,0;7.6711,-2.2777,0;6.0872,-2.6064,0;7.176,-1.4071,0;3.3333,1.1944,0;6.1924,-1.6115,0;1.8935,2.0931,0;2.8446,-1.0154,0;1.4306,-2.2509,0;-.4785,.1449,0;.6239,1.1767,0;6.1371,.1963,0;5.0185,1.2086,0;-.1333,-1.3258,0;4.3889,-1.736,0;7.401,-3.3151,0;6.7454,-3.4508,0;8.0773,-1.9861,0;8.0038,-2.6509,0;5.9305,-3.0812,0;5.5984,-2.5011,0;7.0239,-.9308,0;7.6339,-1.2064,0;3.5499,1.645,0;
Duplicates	CHEMBL5189564
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189564.sdf