CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31629_t1 (9620)

Formula C₁₉H₁₆ClFN₂O

MW 342.8

InChIKey XSKUVXXBZBZGGW-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 1

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 4.19

logP 3.8965

PSA 32.67

MR 100.216

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.73869

PM7_Total_Energy_ev -3948.02012

PM7_Electronic_Energy_ev -30943.39372

PM7_Dipole_Debye 2.51557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.107

PM7_LUMO_Energy_ev -0.632

PM7_COSMO_Area_square_ang 311.46

PM7_COSMO_Volue_cubic_ang 393.25

PM7_Electron_Affinity_ev 0.632

PM7_Ionization_Energy_ev 9.107

PM7_Energy_Gap_ev 8.475

PM7_Global_Hardness_ev 4.2375

PM7_Global_Softness_ev 0.2359882005899705

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.059375

PM7_Electrophilicity_ev 2.7978796755162243

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

SMILES c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CC4CC4)Cl)F

Canonical_SMILES Clc1ccc2c(c1)[C@H](N=CC(=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/h1-4,7-10,12,19H,5-6,11H2

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/h1-4,7-10,12,19H,5-6,11H2/t19-/m1/s1

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:40cCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;s16s17;s18;s13d15;s10s14s19;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s17;s17;s18;s19;s19;/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;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;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;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_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.sdf

Formula	C₁₉H₁₆ClFN₂O
MW	342.8
InChIKey	XSKUVXXBZBZGGW-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	1
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	4.19
logP	3.8965
PSA	32.67
MR	100.216
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.73869
PM7_Total_Energy_ev	-3948.02012
PM7_Electronic_Energy_ev	-30943.39372
PM7_Dipole_Debye	2.51557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.107
PM7_LUMO_Energy_ev	-0.632
PM7_COSMO_Area_square_ang	311.46
PM7_COSMO_Volue_cubic_ang	393.25
PM7_Electron_Affinity_ev	0.632
PM7_Ionization_Energy_ev	9.107
PM7_Energy_Gap_ev	8.475
PM7_Global_Hardness_ev	4.2375
PM7_Global_Softness_ev	0.2359882005899705
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.059375
PM7_Electrophilicity_ev	2.7978796755162243
OPENEYE_Name	(5~{S})-7-chloro-1-(cyclopropylmethyl)-5-(2-fluorophenyl)-5~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc(c(c1)C2c3cc(ccc3N(C(=O)C=N2)CC4CC4)Cl)F
Canonical_SMILES	Clc1ccc2c(c1)[C@H](N=CC(=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/h1-4,7-10,12,19H,5-6,11H2
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/h1-4,7-10,12,19H,5-6,11H2/t19-/m1/s1
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:40cCCCCCCCCCCCCCCCCCCCNNOFClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;s8s9;;s14;;s16;s16s17;s18;s13d15;s10s14s19;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s15;s16;s16;s17;s17;s18;s19;s19;/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;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;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;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_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31629_t1.sdf