CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178168_t0 (94313)

Formula C₁₈H₁₆ClFN₂O₂

MW 346.79

InChIKey UBKVMFUMOAWHGB-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 0

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 3.09

logP 2.8101

PSA 41.9

MR 98.608

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.97708

PM7_Total_Energy_ev -4121.1975

PM7_Electronic_Energy_ev -31410.78551

PM7_Dipole_Debye 3.90069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.117

PM7_LUMO_Energy_ev -0.886

PM7_COSMO_Area_square_ang 323.8

PM7_COSMO_Volue_cubic_ang 390.19

PM7_Electron_Affinity_ev 0.886

PM7_Ionization_Energy_ev 9.117

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.039120671850322

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

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCOC)F

Canonical_SMILES COCCN1C(=O)CN=C(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/h2-7,10H,8-9,11H2,1H3

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/h2-7,10H,8-9,11H2,1H3

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:40nCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;s17;d13s15;s10s14s17;d14;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s18;s18;/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;.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;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;4.032,1.7982,0;4.1769,1.1908,0;-.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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.sdf

Formula	C₁₈H₁₆ClFN₂O₂
MW	346.79
InChIKey	UBKVMFUMOAWHGB-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	0
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	3.09
logP	2.8101
PSA	41.9
MR	98.608
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.97708
PM7_Total_Energy_ev	-4121.1975
PM7_Electronic_Energy_ev	-31410.78551
PM7_Dipole_Debye	3.90069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.117
PM7_LUMO_Energy_ev	-0.886
PM7_COSMO_Area_square_ang	323.8
PM7_COSMO_Volue_cubic_ang	390.19
PM7_Electron_Affinity_ev	0.886
PM7_Ionization_Energy_ev	9.117
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.039120671850322
OPENEYE_Name	7-chloro-5-(2-fluorophenyl)-1-(2-methoxyethyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCOC)F
Canonical_SMILES	COCCN1C(=O)CN=C(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/h2-7,10H,8-9,11H2,1H3
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/h2-7,10H,8-9,11H2,1H3
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:40nCCCCCCCCCCCCCCCCCCNNOOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;;s17;d13s15;s10s14s17;d14;s16s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s17;s17;s18;s18;/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;.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;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;4.032,1.7982,0;4.1769,1.1908,0;-.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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178168_t0.sdf