CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15489_s0_p7_t0 (12492)

Formula C₁₈H₁₇Cl₂N₂O₂

MW 364.25

InChIKey ANUCDXCTICZJRH-FUYQDPBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.1045

PSA 46.26

MR 103.763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.14903

PM7_Total_Energy_ev -3929.40847

PM7_Electronic_Energy_ev -32259.0399

PM7_Dipole_Debye 10.85789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.432

PM7_LUMO_Energy_ev -4.339

PM7_COSMO_Area_square_ang 323.71

PM7_COSMO_Volue_cubic_ang 399.82

PM7_Electron_Affinity_ev 4.339

PM7_Ionization_Energy_ev 12.432

PM7_Energy_Gap_ev 8.093

PM7_Global_Hardness_ev 4.0465

PM7_Global_Softness_ev 0.24712714691708884

PM7_Chemical_Potential_ev -8.3855

PM7_Electronigativity_ev 8.3855

PM7_Back_Donation_Energy_ev -1.011625

PM7_Electrophilicity_ev 8.688571635981713

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

SMILES c1ccc(c(c1)C23c4cc(ccc4N=C(C[NH+]2C(CO3)C)O)Cl)Cl

Canonical_SMILES Clc1ccc2c(c1)[C@]1(OC[C@@H]([N@H+]1CC(=N2)O)C)c1ccccc1Cl

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)/p+1/fC18H17Cl2N2O2/h22-23H/q+1

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)/p+1/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:41cCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHH/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;s20;/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;2.3222,2.6866,0;

Duplicates DB15489_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.sdf

Formula	C₁₈H₁₇Cl₂N₂O₂
MW	364.25
InChIKey	ANUCDXCTICZJRH-FUYQDPBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.1045
PSA	46.26
MR	103.763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.14903
PM7_Total_Energy_ev	-3929.40847
PM7_Electronic_Energy_ev	-32259.0399
PM7_Dipole_Debye	10.85789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.432
PM7_LUMO_Energy_ev	-4.339
PM7_COSMO_Area_square_ang	323.71
PM7_COSMO_Volue_cubic_ang	399.82
PM7_Electron_Affinity_ev	4.339
PM7_Ionization_Energy_ev	12.432
PM7_Energy_Gap_ev	8.093
PM7_Global_Hardness_ev	4.0465
PM7_Global_Softness_ev	0.24712714691708884
PM7_Chemical_Potential_ev	-8.3855
PM7_Electronigativity_ev	8.3855
PM7_Back_Donation_Energy_ev	-1.011625
PM7_Electrophilicity_ev	8.688571635981713
OPENEYE_Name	(3~{S},4~{R},11~{b}~{S})-10-chloro-11~{b}-(2-chlorophenyl)-3-methyl-2,3,4,5-tetrahydrooxazolo[3,2-d][1,4]benzodiazepin-4-ium-6-ol
SMILES	c1ccc(c(c1)C23c4cc(ccc4N=C(C[NH+]2C(CO3)C)O)Cl)Cl
Canonical_SMILES	Clc1ccc2c(c1)[C@]1(OC[C@@H]([N@H+]1CC(=N2)O)C)c1ccccc1Cl
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)/p+1/fC18H17Cl2N2O2/h22-23H/q+1
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)/p+1/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:41cCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHH/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;s20;/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;2.3222,2.6866,0;
Duplicates	DB15489_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15489_s0_p7_t0.sdf