CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12766_s0 (10552)

Formula C₁₄H₁₂ClNO₂

MW 261.71

InChIKey CVKNDPRBJVBDSS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 3.3686

PSA 42.35

MR 69.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.20227

PM7_Total_Energy_ev -2924.58707

PM7_Electronic_Energy_ev -18666.55483

PM7_Dipole_Debye 3.29451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.629

PM7_LUMO_Energy_ev -0.603

PM7_COSMO_Area_square_ang 270.09

PM7_COSMO_Volue_cubic_ang 293.78

PM7_Electron_Affinity_ev 0.603

PM7_Ionization_Energy_ev 9.629

PM7_Energy_Gap_ev 9.026

PM7_Global_Hardness_ev 4.513

PM7_Global_Softness_ev 0.22158209616662974

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.12825

PM7_Electrophilicity_ev 2.899784622202526

OPENEYE_Name (3~{S})-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol

SMILES c1cc(ccc1C2c3cnc(c(c3CO2)O)C)Cl

Canonical_SMILES Clc1ccc(cc1)[C@@H]1OCc2c1cnc(c2O)C

InChI 1/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3

InChI_3D 1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,5,12,11,6,10,7,8,9,13,18,15,17,16/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;d8;s3d4;s9;s8;s6s7;s11;s5d11;s12s13;s9;s10;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s17;/rC:4.4244,-1.3159,0;3.5569,-2.8185,0;5.2949,-1.8186,0;4.4274,-3.3211,0;.868,-1.5037,0;3.5598,-1.8184,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;5.3008,-2.8237,0;;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;.868,1.5079,0;6.1668,-3.3237,0;4.4237,-.8159,0;3.1235,-3.0678,0;5.7272,-1.5673,0;4.4259,-3.8211,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.435,1.7579,0;

Duplicates DB12766_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.sdf

Formula	C₁₄H₁₂ClNO₂
MW	261.71
InChIKey	CVKNDPRBJVBDSS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	3.3686
PSA	42.35
MR	69.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.20227
PM7_Total_Energy_ev	-2924.58707
PM7_Electronic_Energy_ev	-18666.55483
PM7_Dipole_Debye	3.29451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.629
PM7_LUMO_Energy_ev	-0.603
PM7_COSMO_Area_square_ang	270.09
PM7_COSMO_Volue_cubic_ang	293.78
PM7_Electron_Affinity_ev	0.603
PM7_Ionization_Energy_ev	9.629
PM7_Energy_Gap_ev	9.026
PM7_Global_Hardness_ev	4.513
PM7_Global_Softness_ev	0.22158209616662974
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.12825
PM7_Electrophilicity_ev	2.899784622202526
OPENEYE_Name	(3~{S})-3-(4-chlorophenyl)-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-7-ol
SMILES	c1cc(ccc1C2c3cnc(c(c3CO2)O)C)Cl
Canonical_SMILES	Clc1ccc(cc1)[C@@H]1OCc2c1cnc(c2O)C
InChI	1/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3
InChI_3D	1S/C14H12ClNO2/c1-8-13(17)12-7-18-14(11(12)6-16-8)9-2-4-10(15)5-3-9/h2-6,14,17H,7H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,5,12,11,6,10,7,8,9,13,18,15,17,16/E:(2,3)(4,5)/rA:30cCCCCCCCCCCCCCCNOOClHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;d8;s3d4;s9;s8;s6s7;s11;s5d11;s12s13;s9;s10;s1;s2;s3;s4;s5;s12;s12;s13;s14;s14;s14;s17;/rC:4.4244,-1.3159,0;3.5569,-2.8185,0;5.2949,-1.8186,0;4.4274,-3.3211,0;.868,-1.5037,0;3.5598,-1.8184,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;5.3008,-2.8237,0;;2.6938,.311,0;2.6938,-1.3184,0;-.8675,.4975,0;0,-1.0058,0;3.2858,-.5036,0;.868,1.5079,0;6.1668,-3.3237,0;4.4237,-.8159,0;3.1235,-3.0678,0;5.7272,-1.5673,0;4.4259,-3.8211,0;.8677,-2.0037,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;-1.1162,.0637,0;-1.3012,.7462,0;-.6187,.9312,0;.435,1.7579,0;
Duplicates	DB12766_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12766_s0.sdf