CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31842_s0_p0 (9830)

Formula C₁₈H₁₆Cl₂N₂O₂

MW 363.24

InChIKey ANUCDXCTICZJRH-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.08

logP 3.9432

PSA 41.57

MR 101.135

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.28714

PM7_Total_Energy_ev -3923.02326

PM7_Electronic_Energy_ev -31665.00791

PM7_Dipole_Debye 1.10166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.636

PM7_COSMO_Area_square_ang 323.18

PM7_COSMO_Volue_cubic_ang 396.87

PM7_Electron_Affinity_ev 0.636

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.765

PM7_Electronigativity_ev 4.765

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.7494823201743763

OPENEYE_Name (3~{R},4~{R},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one

SMILES c1ccc(c(c1)C23c4cc(ccc4NC(=O)CN2C(CO3)C)Cl)Cl

Canonical_SMILES O=C1Nc2ccc(cc2[C@@]2(N(C1)[C@H](C)CO2)c1ccccc1Cl)Cl

InChI 1/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18-/m1/s1

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,14,15,16,11,8,9,12,10,13,17,23,24,19,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s16;s10s13;s14s16s17;d13;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s19;/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;-.8344,2.3266,0;0,2.0104,0;2.4675,4.1244,0;3.0034,3.2801,0;2.721,.7172,0;3.2868,1.5418,0;1.735,2.0001,0;4.5552,2.7474,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;-1.6363,1.7292,0;0,3.0104,0;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;3.3553,3.6352,0;3.4279,3.016,0;3.1606,.479,0;2.53,.2552,0;3.6672,1.2174,0;4.2108,3.1099,0;4.8997,2.385,0;4.9176,3.0919,0;1.306,4.703,0;

Duplicates ChEBI31842_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.sdf

Formula	C₁₈H₁₆Cl₂N₂O₂
MW	363.24
InChIKey	ANUCDXCTICZJRH-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.08
logP	3.9432
PSA	41.57
MR	101.135
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.28714
PM7_Total_Energy_ev	-3923.02326
PM7_Electronic_Energy_ev	-31665.00791
PM7_Dipole_Debye	1.10166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.636
PM7_COSMO_Area_square_ang	323.18
PM7_COSMO_Volue_cubic_ang	396.87
PM7_Electron_Affinity_ev	0.636
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.765
PM7_Electronigativity_ev	4.765
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.7494823201743763
OPENEYE_Name	(3~{R},4~{R},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3-methyl-2,3,5,7-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-6-one
SMILES	c1ccc(c(c1)C23c4cc(ccc4NC(=O)CN2C(CO3)C)Cl)Cl
Canonical_SMILES	O=C1Nc2ccc(cc2[C@@]2(N(C1)[C@H](C)CO2)c1ccccc1Cl)Cl
InChI	1/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-,18-/m1/s1
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,14,15,16,11,8,9,12,10,13,17,23,24,19,20,21,22/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s16;s10s13;s14s16s17;d13;s15s17;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s19;/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;-.8344,2.3266,0;0,2.0104,0;2.4675,4.1244,0;3.0034,3.2801,0;2.721,.7172,0;3.2868,1.5418,0;1.735,2.0001,0;4.5552,2.7474,0;1.4733,4.2318,0;2.6774,2.3347,0;2.9957,4.9735,0;1.762,1.0005,0;-1.6363,1.7292,0;0,3.0104,0;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;3.3553,3.6352,0;3.4279,3.016,0;3.1606,.479,0;2.53,.2552,0;3.6672,1.2174,0;4.2108,3.1099,0;4.8997,2.385,0;4.9176,3.0919,0;1.306,4.703,0;
Duplicates	ChEBI31842_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31842_s0_p0.sdf