CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08555 (8168)

Formula C₁₆H₁₃BrClNO

MW 350.64

InChIKey IKGXHBGCVQTQBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.68

logP 3.9402

PSA 21.59

MR 89.767

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.76889

PM7_Total_Energy_ev -3110.5838

PM7_Electronic_Energy_ev -21459.78225

PM7_Dipole_Debye 2.68434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 310.27

PM7_COSMO_Volue_cubic_ang 344.63

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.198

PM7_Electronigativity_ev 5.198

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.1308463499420625

OPENEYE_Name 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

SMILES c1cc(cc(c1)Br)C2=NCCc3c2cc(c(c3)OC)Cl

Canonical_SMILES COc1cc2CCN=C(c2cc1Cl)c1cccc(c1)Br

InChI 1/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3

InChI_3D 1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3

AuxInfo 1/0/N:16,1,2,3,14,15,5,6,4,9,7,12,8,11,10,13,20,19,17,18/rA:33nCCCCCCCCCCCCCCCCNOClBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;d6s8;s6;s4d10;d3s5;s7s8;s9;s14;;d13s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;/rC:1.7523,4.7663,0;1.7537,3.7663,0;2.6236,5.2676,0;.8707,1.5185,0;3.4889,3.7638,0;.8707,-.4993,0;2.6176,3.2625,0;1.7414,1.0089,0;1.7371,0,0;;0,1.0089,0;3.4963,4.7689,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;4.363,5.2677,0;1.3193,5.0163,0;1.3204,3.5169,0;2.6228,5.7676,0;.8707,2.0185,0;3.9208,3.5119,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates DB08555

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.sdf

Formula	C₁₆H₁₃BrClNO
MW	350.64
InChIKey	IKGXHBGCVQTQBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.68
logP	3.9402
PSA	21.59
MR	89.767
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.76889
PM7_Total_Energy_ev	-3110.5838
PM7_Electronic_Energy_ev	-21459.78225
PM7_Dipole_Debye	2.68434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	310.27
PM7_COSMO_Volue_cubic_ang	344.63
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.198
PM7_Electronigativity_ev	5.198
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.1308463499420625
OPENEYE_Name	1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
SMILES	c1cc(cc(c1)Br)C2=NCCc3c2cc(c(c3)OC)Cl
Canonical_SMILES	COc1cc2CCN=C(c2cc1Cl)c1cccc(c1)Br
InChI	1/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
InChI_3D	1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
AuxInfo	1/0/N:16,1,2,3,14,15,5,6,4,9,7,12,8,11,10,13,20,19,17,18/rA:33nCCCCCCCCCCCCCCCCNOClBrHHHHHHHHHHHHH/rB:d1;s1;;;;s2d5;d4;d6s8;s6;s4d10;d3s5;s7s8;s9;s14;;d13s15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s16;/rC:1.7523,4.7663,0;1.7537,3.7663,0;2.6236,5.2676,0;.8707,1.5185,0;3.4889,3.7638,0;.8707,-.4993,0;2.6176,3.2625,0;1.7414,1.0089,0;1.7371,0,0;;0,1.0089,0;3.4963,4.7689,0;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;4.363,5.2677,0;1.3193,5.0163,0;1.3204,3.5169,0;2.6228,5.7676,0;.8707,2.0185,0;3.9208,3.5119,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	DB08555
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08555.sdf