CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31629_t0 (9619)

Formula C₁₉H₁₆ClFN₂O

MW 342.8

InChIKey OFVXPDXXVSGEPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.12

logP 3.5737

PSA 32.67

MR 100.216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.81985

PM7_Total_Energy_ev -3948.40917

PM7_Electronic_Energy_ev -30311.4736

PM7_Dipole_Debye 2.58421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -0.929

PM7_COSMO_Area_square_ang 325.21

PM7_COSMO_Volue_cubic_ang 393.18

PM7_Electron_Affinity_ev 0.929

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 8.241

PM7_Global_Hardness_ev 4.1205

PM7_Global_Softness_ev 0.24268899405411964

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.030125

PM7_Electrophilicity_ev 3.093975276058731

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

SMILES c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4)F

Canonical_SMILES Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1F

InChI 1/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2

InChI_3D 1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2

AuxInfo 1/0/N:1,2,3,5,16,17,6,4,7,15,19,18,12,8,9,11,10,14,13,24,23,20,21,22/E:(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;s16s17;s18;d13s15;s10s14s19;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;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;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;

Duplicates ChEBI31629_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.sdf

Formula	C₁₉H₁₆ClFN₂O
MW	342.8
InChIKey	OFVXPDXXVSGEPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.12
logP	3.5737
PSA	32.67
MR	100.216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.81985
PM7_Total_Energy_ev	-3948.40917
PM7_Electronic_Energy_ev	-30311.4736
PM7_Dipole_Debye	2.58421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-0.929
PM7_COSMO_Area_square_ang	325.21
PM7_COSMO_Volue_cubic_ang	393.18
PM7_Electron_Affinity_ev	0.929
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	8.241
PM7_Global_Hardness_ev	4.1205
PM7_Global_Softness_ev	0.24268899405411964
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.030125
PM7_Electrophilicity_ev	3.093975276058731
OPENEYE_Name	7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CC4CC4)F
Canonical_SMILES	Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1F
InChI	1/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
InChI_3D	1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
AuxInfo	1/0/N:1,2,3,5,16,17,6,4,7,15,19,18,12,8,9,11,10,14,13,24,23,20,21,22/E:(5,6)/rA:40nCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;s16s17;s18;d13s15;s10s14s19;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s19;s19;/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;1.6733,5.2341,0;.7585,5.638,0;.8653,4.6418,0;1.6379,3.0716,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;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;1.9515,5.6496,0;2.0343,4.8881,0;.2597,5.6716,0;.8782,6.1234,0;.385,4.5026,0;2.0865,3.2923,0;1.1893,2.8508,0;
Duplicates	ChEBI31629_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t0.sdf