CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190047 (104144)

Formula C₁₇H₁₄ClN₃O₂

MW 327.77

InChIKey CSSPKOOFFDJUJC-BDGWVKIONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 2.7345

PSA 70.56

MR 97.3624

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.64269

PM7_Total_Energy_ev -3693.17147

PM7_Electronic_Energy_ev -26806.53413

PM7_Dipole_Debye 6.30977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -0.902

PM7_COSMO_Area_square_ang 325.84

PM7_COSMO_Volue_cubic_ang 369.04

PM7_Electron_Affinity_ev 0.902

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 8.001

PM7_Global_Hardness_ev 4.0005

PM7_Global_Softness_ev 0.2499687539057618

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.000125

PM7_Electrophilicity_ev 3.003937789026372

OPENEYE_Name ~{N}-[5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-7-yl]acetamide

SMILES c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)NC(=O)C)Cl

Canonical_SMILES O=C1CN=C(c2c(N1)ccc(c2)NC(=O)C)c1ccccc1Cl

InChI 1/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)/f/h20-21H

InChI_3D 1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)

AuxInfo 1/1/N:17,1,2,3,6,5,4,7,16,15,11,8,9,12,10,14,13,23,18,20,19,22,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;;s14;s15;d13s16;s10s14;s11s15;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s19;s20;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;-.4979,-1.6589,0;3.7246,1.4039,0;-1.2257,-2.3447,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;3.5119,3.0868,0;.4599,-1.9464,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;-1.5897,-2.6876,0;1.8587,2.6229,0;-1.2067,-.542,0;

Duplicates ChEBI190047

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.sdf

Formula	C₁₇H₁₄ClN₃O₂
MW	327.77
InChIKey	CSSPKOOFFDJUJC-BDGWVKIONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	2.7345
PSA	70.56
MR	97.3624
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.64269
PM7_Total_Energy_ev	-3693.17147
PM7_Electronic_Energy_ev	-26806.53413
PM7_Dipole_Debye	6.30977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-0.902
PM7_COSMO_Area_square_ang	325.84
PM7_COSMO_Volue_cubic_ang	369.04
PM7_Electron_Affinity_ev	0.902
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	8.001
PM7_Global_Hardness_ev	4.0005
PM7_Global_Softness_ev	0.2499687539057618
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.000125
PM7_Electrophilicity_ev	3.003937789026372
OPENEYE_Name	~{N}-[5-(2-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-7-yl]acetamide
SMILES	c1ccc(c(c1)C2=NCC(=O)Nc3c2cc(cc3)NC(=O)C)Cl
Canonical_SMILES	O=C1CN=C(c2c(N1)ccc(c2)NC(=O)C)c1ccccc1Cl
InChI	1/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)/f/h20-21H
InChI_3D	1S/C17H14ClN3O2/c1-10(22)20-11-6-7-15-13(8-11)17(19-9-16(23)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
AuxInfo	1/1/N:17,1,2,3,6,5,4,7,16,15,11,8,9,12,10,14,13,23,18,20,19,22,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s7;s4d9;s5d7;d6s8;s8s9;;;s14;s15;d13s16;s10s14;s11s15;d14;d15;s12;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s17;s19;s20;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;-.2322,.9784,0;3.5011,-3.2697,0;.9648,-.2906,0;2.6215,-1.7742,0;1.6906,.4013,0;1.4584,1.3796,0;;3.4989,-2.2646,0;2.6022,-.0243,0;3.0873,2.1814,0;-.4979,-1.6589,0;3.7246,1.4039,0;-1.2257,-2.3447,0;3.5069,.4226,0;2.0794,2.1743,0;-.7278,-.6857,0;3.5119,3.0868,0;.4599,-1.9464,0;4.3608,-1.7576,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;-.711,1.1223,0;3.9353,-3.5175,0;1.081,-.7769,0;4.032,1.7982,0;4.1769,1.1908,0;-1.5686,-1.9808,0;-.8829,-2.7086,0;-1.5897,-2.6876,0;1.8587,2.6229,0;-1.2067,-.542,0;
Duplicates	ChEBI190047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190047.sdf