CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31628_s0_p0 (9617)

Formula C₁₉H₁₈ClFN₂O₃

MW 376.82

InChIKey WMFSSTNVXWNLKI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.3542

PSA 53.01

MR 102.146

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.60339

PM7_Total_Energy_ev -4566.53059

PM7_Electronic_Energy_ev -37732.6185

PM7_Dipole_Debye 1.79907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.132

PM7_LUMO_Energy_ev -0.607

PM7_COSMO_Area_square_ang 327.27

PM7_COSMO_Volue_cubic_ang 416.25

PM7_Electron_Affinity_ev 0.607

PM7_Ionization_Energy_ev 9.132

PM7_Energy_Gap_ev 8.525

PM7_Global_Hardness_ev 4.2625

PM7_Global_Softness_ev 0.23460410557184752

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.065625

PM7_Electrophilicity_ev 2.781469824046921

OPENEYE_Name (4~{R},11~{b}~{R})-10-chloro-11~{b}-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-6-one

SMILES c1ccc(c(c1)C23c4cc(ccc4N(C(=O)CN2CCO3)CCO)Cl)F

Canonical_SMILES OCCN1C(=O)CN2[C@](c3c1ccc(c3)Cl)(OCC2)c1ccccc1F

InChI 1/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2

InChI_3D 1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/t19-/m0/s1

AuxInfo 1/0/N:1,2,3,5,6,4,18,15,19,16,7,14,12,8,9,11,10,13,17,26,25,21,20,24,22,23/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;;s18;s10s13s18;s14s15s17;d13;s16s17;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.1388,5.1742,0;.8042,6.1166,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;.4697,7.059,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;.6676,5.0069,0;1.6099,5.3415,0;1.2754,6.2839,0;.333,5.9493,0;.7941,7.4394,0;

Duplicates ChEBI31628_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.sdf

Formula	C₁₉H₁₈ClFN₂O₃
MW	376.82
InChIKey	WMFSSTNVXWNLKI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.3542
PSA	53.01
MR	102.146
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.60339
PM7_Total_Energy_ev	-4566.53059
PM7_Electronic_Energy_ev	-37732.6185
PM7_Dipole_Debye	1.79907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.132
PM7_LUMO_Energy_ev	-0.607
PM7_COSMO_Area_square_ang	327.27
PM7_COSMO_Volue_cubic_ang	416.25
PM7_Electron_Affinity_ev	0.607
PM7_Ionization_Energy_ev	9.132
PM7_Energy_Gap_ev	8.525
PM7_Global_Hardness_ev	4.2625
PM7_Global_Softness_ev	0.23460410557184752
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.065625
PM7_Electrophilicity_ev	2.781469824046921
OPENEYE_Name	(4~{R},11~{b}~{R})-10-chloro-11~{b}-(2-fluorophenyl)-7-(2-hydroxyethyl)-3,5-dihydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4N(C(=O)CN2CCO3)CCO)Cl)F
Canonical_SMILES	OCCN1C(=O)CN2[C@](c3c1ccc(c3)Cl)(OCC2)c1ccccc1F
InChI	1/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2
InChI_3D	1S/C19H18ClFN2O3/c20-13-5-6-17-15(11-13)19(14-3-1-2-4-16(14)21)22(8-10-26-19)12-18(25)23(17)7-9-24/h1-6,11,24H,7-10,12H2/t19-/m0/s1
AuxInfo	1/0/N:1,2,3,5,6,4,18,15,19,16,7,14,12,8,9,11,10,13,17,26,25,21,20,24,22,23/rA:44cCCCCCCCCCCCCCCCCCCCNNOOOFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;d5s8;s6d7;;s13;;s15;s8s9;;s18;s10s13s18;s14s15s17;d13;s16s17;s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.149,3.9173,0;-.8675,1.5027,0;-.9509,3.3198,0;.084,1.9309,0;.8675,1.5027,0;.8859,2.5283,0;.7694,3.5215,0;0,2.0104,0;-.8344,2.3266,0;2.4675,4.1244,0;3.0034,3.2801,0;3.2868,1.5418,0;2.721,.7172,0;1.735,2.0001,0;1.1388,5.1742,0;.8042,6.1166,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;.4697,7.059,0;0,3.0104,0;-1.6363,1.7292,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-.2072,4.4139,0;-1.3012,1.7514,0;-1.41,3.5177,0;.1422,1.4343,0;3.4279,3.016,0;3.3553,3.6352,0;3.6672,1.2174,0;3.6492,1.8863,0;2.53,.2552,0;3.1606,.479,0;.6676,5.0069,0;1.6099,5.3415,0;1.2754,6.2839,0;.333,5.9493,0;.7941,7.4394,0;
Duplicates	ChEBI31628_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31628_s0_p0.sdf