CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07119 (6485)

Formula C₁₆H₁₁ClO₂

MW 270.71

InChIKey YHEHVRSGKUYDON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.5714

PSA 40.46

MR 78.44

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.26077

PM7_Total_Energy_ev -2970.74527

PM7_Electronic_Energy_ev -18551.8272

PM7_Dipole_Debye 4.14595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.67

PM7_LUMO_Energy_ev -1.17

PM7_COSMO_Area_square_ang 280.04

PM7_COSMO_Volue_cubic_ang 303.74

PM7_Electron_Affinity_ev 1.17

PM7_Ionization_Energy_ev 8.67

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 3.22752

OPENEYE_Name 1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol

SMILES c1cc(cc2c1c(c(cc2)O)Cl)c3ccc(cc3)O

Canonical_SMILES Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O

InChI 1/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

InChI_3D 1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H

AuxInfo 1/0/N:4,5,3,2,7,8,1,6,9,12,13,10,14,11,15,16,19,17,18/E:(1,2)(5,6)/rA:30nCCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;s2s9;s1d10;s4d5;s3d9s12;s7d8;s6;s11d15;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-.861,-1.5013,0;-1.7306,.0001,0;3.4748,.0022,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8653,-.5012,0;;-2.6049,-1.5089,0;3.4735,1.0079,0;2.6012,1.5124,0;-3.4703,-2.0101,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-.4273,-1.75,0;-1.7306,.5001,0;3.9078,-.2479,0;-1.7286,-2.5051,0;-3.0331,-.2531,0;.8677,-.9978,0;-3.4695,-2.5101,0;4.3393,2.0081,0;

Duplicates DB07119

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.sdf

Formula	C₁₆H₁₁ClO₂
MW	270.71
InChIKey	YHEHVRSGKUYDON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.5714
PSA	40.46
MR	78.44
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.26077
PM7_Total_Energy_ev	-2970.74527
PM7_Electronic_Energy_ev	-18551.8272
PM7_Dipole_Debye	4.14595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.67
PM7_LUMO_Energy_ev	-1.17
PM7_COSMO_Area_square_ang	280.04
PM7_COSMO_Volue_cubic_ang	303.74
PM7_Electron_Affinity_ev	1.17
PM7_Ionization_Energy_ev	8.67
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	3.22752
OPENEYE_Name	1-chloro-6-(4-hydroxyphenyl)naphthalen-2-ol
SMILES	c1cc(cc2c1c(c(cc2)O)Cl)c3ccc(cc3)O
Canonical_SMILES	Oc1ccc(cc1)c1ccc2c(c1)ccc(c2Cl)O
InChI	1/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
InChI_3D	1S/C16H11ClO2/c17-16-14-7-3-11(9-12(14)4-8-15(16)19)10-1-5-13(18)6-2-10/h1-9,18-19H
AuxInfo	1/0/N:4,5,3,2,7,8,1,6,9,12,13,10,14,11,15,16,19,17,18/E:(1,2)(5,6)/rA:30nCCCCCCCCCCCCCCCCOOClHHHHHHHHHHH/rB:;d1;;;d2;d4;s5;;s2s9;s1d10;s4d5;s3d9s12;s7d8;s6;s11d15;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;-.861,-1.5013,0;-1.7306,.0001,0;3.4748,.0022,0;-1.7308,-2.0051,0;-2.6004,-.5038,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0057,0;-.8653,-.5012,0;;-2.6049,-1.5089,0;3.4735,1.0079,0;2.6012,1.5124,0;-3.4703,-2.0101,0;4.3394,1.5081,0;2.5985,2.5124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;-.4273,-1.75,0;-1.7306,.5001,0;3.9078,-.2479,0;-1.7286,-2.5051,0;-3.0331,-.2531,0;.8677,-.9978,0;-3.4695,-2.5101,0;4.3393,2.0081,0;
Duplicates	DB07119
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07119.sdf