CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188885_s0_t1 (103165)

Formula C₁₆H₁₂ClFN₂O₂

MW 318.74

InChIKey CYPCLRGKLNUYSA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4725

PSA 51.96

MR 83.969

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.54952

PM7_Total_Energy_ev -3821.31247

PM7_Electronic_Energy_ev -26641.96727

PM7_Dipole_Debye 5.66411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.119

PM7_LUMO_Energy_ev -1.12

PM7_COSMO_Area_square_ang 299.01

PM7_COSMO_Volue_cubic_ang 345.61

PM7_Electron_Affinity_ev 1.12

PM7_Ionization_Energy_ev 9.119

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -5.1195

PM7_Electronigativity_ev 5.1195

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 3.2765696024503064

OPENEYE_Name 7-chloro-5-(2-fluorophenyl)-1-methyl-8,9-dihydro-1,4-benzodiazepine-2,3-dione

SMILES c1ccc(c(c1)c2c3c(n(c(=O)c(=O)n2)C)CCC(=C3)Cl)F

Canonical_SMILES ClC1=Cc2c(CC1)n(C)c(=O)c(=O)nc2c1ccccc1F

InChI 1/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-5,8H,6-7H2,1H3

InChI_3D 1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-5,8H,6-7H2,1H3

AuxInfo 1/0/N:16,1,2,3,5,6,4,7,12,8,9,11,10,13,15,14,22,21,17,18,20,19/rA:34nCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;d15;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.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;3.7246,1.4039,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;.8582,3.5238,0;1.7554,3.9653,0;1.086,4.1931,0;

Duplicates ChEBI188885_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.sdf

Formula	C₁₆H₁₂ClFN₂O₂
MW	318.74
InChIKey	CYPCLRGKLNUYSA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4725
PSA	51.96
MR	83.969
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.54952
PM7_Total_Energy_ev	-3821.31247
PM7_Electronic_Energy_ev	-26641.96727
PM7_Dipole_Debye	5.66411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.119
PM7_LUMO_Energy_ev	-1.12
PM7_COSMO_Area_square_ang	299.01
PM7_COSMO_Volue_cubic_ang	345.61
PM7_Electron_Affinity_ev	1.12
PM7_Ionization_Energy_ev	9.119
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-5.1195
PM7_Electronigativity_ev	5.1195
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	3.2765696024503064
OPENEYE_Name	7-chloro-5-(2-fluorophenyl)-1-methyl-8,9-dihydro-1,4-benzodiazepine-2,3-dione
SMILES	c1ccc(c(c1)c2c3c(n(c(=O)c(=O)n2)C)CCC(=C3)Cl)F
Canonical_SMILES	ClC1=Cc2c(CC1)n(C)c(=O)c(=O)nc2c1ccccc1F
InChI	1/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-5,8H,6-7H2,1H3
InChI_3D	1S/C16H12ClFN2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-5,8H,6-7H2,1H3
AuxInfo	1/0/N:16,1,2,3,5,6,4,7,12,8,9,11,10,13,15,14,22,21,17,18,20,19/rA:34nCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;s4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;d15;s11;s12;s1;s2;s3;s4;s4;s5;s6;s6;s7;s16;s16;s16;/rC:1.766,-3.2838,0;2.6346,-3.7793,0;1.755,-2.2838,0;.5003,1.6662,0;3.5011,-3.2697,0;-.2322,.9784,0;.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;3.7246,1.4039,0;1.3068,3.7445,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.6973,1.6359,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.0997,1.9654,0;.725,2.1129,0;3.9353,-3.5175,0;-.6914,.7806,0;-.5063,1.3966,0;1.081,-.7769,0;.8582,3.5238,0;1.7554,3.9653,0;1.086,4.1931,0;
Duplicates	ChEBI188885_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t1.sdf