CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190616 (104549)

Formula C₁₅H₁₁ClN₂O₂

MW 286.72

InChIKey RRTVVRIFVKKTJK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.4

logP 3.5499

PSA 49.41

MR 84.1657

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.42408

PM7_Total_Energy_ev -3220.59279

PM7_Electronic_Energy_ev -21872.87628

PM7_Dipole_Debye 4.20381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 279.86

PM7_COSMO_Volue_cubic_ang 315.09

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 8.025

PM7_Global_Hardness_ev 4.0125

PM7_Global_Softness_ev 0.24922118380062305

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -1.003125

PM7_Electrophilicity_ev 3.159658598130841

OPENEYE_Name 7-chloro-5-phenyl-1~{H}-1,5-benzodiazepine-2,4-dione

SMILES c1ccc(cc1)N2c3cc(ccc3NC(=O)CC2=O)Cl

Canonical_SMILES O=C1CC(=O)N(c2c(N1)ccc(c2)Cl)c1ccccc1

InChI 1/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)/f/h17H

InChI_3D 1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,15,12,9,10,11,13,14,20,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13s14;s10s13;s9s11s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:2.2753,4.8057,0;3.0086,4.1258,0;1.3181,4.5162,0;2.7823,3.1464,0;1.0918,3.5368,0;3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;1.8228,2.8469,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;.4384,.9159,0;;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;-.1859,1.6971,0;4.8276,.9945,0;2.3878,5.2929,0;3.4865,4.2726,0;.9529,4.8578,0;3.149,2.8064,0;.6132,3.3921,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;1.5361,-1.6235,0;

Duplicates ChEBI190616

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.sdf

Formula	C₁₅H₁₁ClN₂O₂
MW	286.72
InChIKey	RRTVVRIFVKKTJK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.4
logP	3.5499
PSA	49.41
MR	84.1657
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.42408
PM7_Total_Energy_ev	-3220.59279
PM7_Electronic_Energy_ev	-21872.87628
PM7_Dipole_Debye	4.20381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	279.86
PM7_COSMO_Volue_cubic_ang	315.09
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	8.025
PM7_Global_Hardness_ev	4.0125
PM7_Global_Softness_ev	0.24922118380062305
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-1.003125
PM7_Electrophilicity_ev	3.159658598130841
OPENEYE_Name	7-chloro-5-phenyl-1~{H}-1,5-benzodiazepine-2,4-dione
SMILES	c1ccc(cc1)N2c3cc(ccc3NC(=O)CC2=O)Cl
Canonical_SMILES	O=C1CC(=O)N(c2c(N1)ccc(c2)Cl)c1ccccc1
InChI	1/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)/f/h17H
InChI_3D	1S/C15H11ClN2O2/c16-10-6-7-12-13(8-10)18(11-4-2-1-3-5-11)15(20)9-14(19)17-12/h1-8H,9H2,(H,17,19)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,15,12,9,10,11,13,14,20,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;;;s13s14;s10s13;s9s11s14;d13;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;/rC:2.2753,4.8057,0;3.0086,4.1258,0;1.3181,4.5162,0;2.7823,3.1464,0;1.0918,3.5368,0;3.0837,-1.0052,0;3.9567,-.5076,0;3.0895,1.006,0;1.8228,2.8469,0;2.2192,-.5026,0;2.222,.5029,0;3.9596,.4979,0;.436,-.9143,0;.4384,.9159,0;;1.4241,-1.1362,0;1.429,1.1418,0;-.1876,-1.696,0;-.1859,1.6971,0;4.8276,.9945,0;2.3878,5.2929,0;3.4865,4.2726,0;.9529,4.8578,0;3.149,2.8064,0;.6132,3.3921,0;3.0816,-1.5052,0;4.3887,-.7594,0;3.0903,1.506,0;-.3915,-.3111,0;-.391,.3116,0;1.5361,-1.6235,0;
Duplicates	ChEBI190616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190616.sdf