CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188885_s0_t0 (103164)

Formula C₁₆H₁₂ClFN₂O₂

MW 318.74

InChIKey RMFYWNFETXNTIQ-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 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 2.1119

PSA 52.9

MR 89.0708

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.01967

PM7_Total_Energy_ev -3821.89245

PM7_Electronic_Energy_ev -26573.54194

PM7_Dipole_Debye 3.66159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 299.64

PM7_COSMO_Volue_cubic_ang 343.86

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.196

PM7_Global_Hardness_ev 4.098

PM7_Global_Softness_ev 0.2440214738897023

PM7_Chemical_Potential_ev -5.226

PM7_Electronigativity_ev 5.226

PM7_Back_Donation_Energy_ev -1.0245

PM7_Electrophilicity_ev 3.3322445095168374

OPENEYE_Name (3~{S})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)O)F

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)O)c1ccccc1F

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/h2-8,15,21H,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/h2-8,15,21H,1H3/t15-/m0/s1

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:34cCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s20;/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;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.8347,2.1234,0;

Duplicates ChEBI188885_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.sdf

Formula	C₁₆H₁₂ClFN₂O₂
MW	318.74
InChIKey	RMFYWNFETXNTIQ-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	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	2.1119
PSA	52.9
MR	89.0708
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.01967
PM7_Total_Energy_ev	-3821.89245
PM7_Electronic_Energy_ev	-26573.54194
PM7_Dipole_Debye	3.66159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	299.64
PM7_COSMO_Volue_cubic_ang	343.86
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.196
PM7_Global_Hardness_ev	4.098
PM7_Global_Softness_ev	0.2440214738897023
PM7_Chemical_Potential_ev	-5.226
PM7_Electronigativity_ev	5.226
PM7_Back_Donation_Energy_ev	-1.0245
PM7_Electrophilicity_ev	3.3322445095168374
OPENEYE_Name	(3~{S})-7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-methyl-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NC(C(=O)N(c3c2cc(cc3)Cl)C)O)F
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@H](C(=O)N2C)O)c1ccccc1F
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/h2-8,15,21H,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/h2-8,15,21H,1H3/t15-/m0/s1
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:34cCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;d13s15;s10s14s16;d14;s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s16;s20;/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;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;4.3395,2.1925,0;4.3608,-1.7576,0;-.7278,-.6857,0;1.335,-3.5372,0;2.6379,-4.2793,0;1.3196,-2.0379,0;.3855,2.1528,0;3.9353,-3.5175,0;-.711,1.1223,0;1.081,-.7769,0;4.1769,1.1908,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;4.8347,2.1234,0;
Duplicates	ChEBI188885_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188885_s0_t0.sdf