CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15489_s0_p0_t0 (12490)

Formula C₁₈H₁₆Cl₂N₂O₂

MW 363.24

InChIKey ANUCDXCTICZJRH-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 3.8903

PSA 45.06

MR 102.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.70716

PM7_Total_Energy_ev -3922.67602

PM7_Electronic_Energy_ev -31820.31378

PM7_Dipole_Debye 4.76095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.191

PM7_LUMO_Energy_ev -0.56

PM7_COSMO_Area_square_ang 321.01

PM7_COSMO_Volue_cubic_ang 398.14

PM7_Electron_Affinity_ev 0.56

PM7_Ionization_Energy_ev 9.191

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 2.7540841443633415

OPENEYE_Name (3~{S},4~{R},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3-methyl-3,5-dihydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-6-ol

SMILES c1ccc(c(c1)C23c4cc(ccc4N=C(CN2C(CO3)C)O)Cl)Cl

Canonical_SMILES OC1=Nc2ccc(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/h23H

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+/m0/s1

AuxInfo 1/1/N:18,1,2,3,5,6,4,7,14,15,16,11,8,9,12,10,13,17,23,24,19,20,22,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s16;s10d13;s14s16s17;s15s17;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s22;/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;1.762,1.0005,0;2.9957,4.9735,0;-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;2.7601,5.4145,0;

Duplicates DB15489_s0_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.sdf

Formula	C₁₈H₁₆Cl₂N₂O₂
MW	363.24
InChIKey	ANUCDXCTICZJRH-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	3.8903
PSA	45.06
MR	102.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.70716
PM7_Total_Energy_ev	-3922.67602
PM7_Electronic_Energy_ev	-31820.31378
PM7_Dipole_Debye	4.76095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.191
PM7_LUMO_Energy_ev	-0.56
PM7_COSMO_Area_square_ang	321.01
PM7_COSMO_Volue_cubic_ang	398.14
PM7_Electron_Affinity_ev	0.56
PM7_Ionization_Energy_ev	9.191
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	2.7540841443633415
OPENEYE_Name	(3~{S},4~{R},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3-methyl-3,5-dihydro-2~{H}-oxazolo[3,2-d][1,4]benzodiazepin-6-ol
SMILES	c1ccc(c(c1)C23c4cc(ccc4N=C(CN2C(CO3)C)O)Cl)Cl
Canonical_SMILES	OC1=Nc2ccc(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/h23H
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+/m0/s1
AuxInfo	1/1/N:18,1,2,3,5,6,4,7,14,15,16,11,8,9,12,10,13,17,23,24,19,20,22,21/F:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d9;s6d7;d5s8;;s13;;s15;s8s9;s16;s10d13;s14s16s17;s15s17;s13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s18;s18;s18;s22;/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;1.762,1.0005,0;2.9957,4.9735,0;-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;2.7601,5.4145,0;
Duplicates	DB15489_s0_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p0_t0.sdf