CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178168_t1 (94314)

Formula C₁₈H₁₆ClFN₂O₂

MW 346.79

InChIKey PXRVVRSNVYZJIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.16

logP 3.1329

PSA 41.9

MR 98.608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.79273

PM7_Total_Energy_ev -4120.78831

PM7_Electronic_Energy_ev -31980.17645

PM7_Dipole_Debye 3.63227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 309.64

PM7_COSMO_Volue_cubic_ang 392.98

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 8.464

PM7_Global_Hardness_ev 4.232

PM7_Global_Softness_ev 0.23629489603024575

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.058

PM7_Electrophilicity_ev 2.74826665879017

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

SMILES c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CCOC)Cl)F

Canonical_SMILES COCCN1C(=O)C=N[C@@H](c2c1ccc(c2)Cl)c1ccccc1F

InChI 1/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10-11,18H,8-9H2,1H3

InChI_3D 1S/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10-11,18H,8-9H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:16,1,2,3,5,6,4,17,18,7,15,12,8,9,11,10,14,13,24,23,19,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;s17;s13d15;s10s14s17;d14;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;.3134,5.7634,0;1.6379,3.0716,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.7549,4.8661,0;1.8873,-1.9004,0;-.7278,-.6857,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;-.1352,5.5426,0;.762,5.9841,0;.0927,6.212,0;2.0865,3.2923,0;1.1893,2.8508,0;.7478,3.7481,0;1.645,4.1896,0;

Duplicates ChEBI178168_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.sdf

Formula	C₁₈H₁₆ClFN₂O₂
MW	346.79
InChIKey	PXRVVRSNVYZJIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.16
logP	3.1329
PSA	41.9
MR	98.608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.79273
PM7_Total_Energy_ev	-4120.78831
PM7_Electronic_Energy_ev	-31980.17645
PM7_Dipole_Debye	3.63227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	309.64
PM7_COSMO_Volue_cubic_ang	392.98
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	8.464
PM7_Global_Hardness_ev	4.232
PM7_Global_Softness_ev	0.23629489603024575
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.058
PM7_Electrophilicity_ev	2.74826665879017
OPENEYE_Name	(5~{S})-7-chloro-5-(2-fluorophenyl)-1-(2-methoxyethyl)-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CCOC)Cl)F
Canonical_SMILES	COCCN1C(=O)C=N[C@@H](c2c1ccc(c2)Cl)c1ccccc1F
InChI	1/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10-11,18H,8-9H2,1H3
InChI_3D	1S/C18H16ClFN2O2/c1-24-9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10-11,18H,8-9H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:16,1,2,3,5,6,4,17,18,7,15,12,8,9,11,10,14,13,24,23,19,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;s17;s13d15;s10s14s17;d14;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s16;s17;s17;s18;s18;/rC:4.8577,-1.4112,0;4.5078,-2.348,0;4.2258,-.6361,0;.5003,1.6662,0;3.516,-2.5114,0;-.2322,.9784,0;.9648,-.2906,0;3.234,-.7994,0;1.6906,.4013,0;1.4584,1.3796,0;2.874,-1.7379,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;.3134,5.7634,0;1.6379,3.0716,0;1.1964,3.9688,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.7549,4.8661,0;1.8873,-1.9004,0;-.7278,-.6857,0;5.3511,-1.3299,0;4.8254,-2.7342,0;4.4028,-.1684,0;.3855,2.1528,0;3.341,-2.9798,0;-.711,1.1223,0;1.081,-.7769,0;2.2949,-.4187,0;4.211,1.5199,0;-.1352,5.5426,0;.762,5.9841,0;.0927,6.212,0;2.0865,3.2923,0;1.1893,2.8508,0;.7478,3.7481,0;1.645,4.1896,0;
Duplicates	ChEBI178168_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t1.sdf