CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07287 (6701)

Formula C₁₈H₁₃Cl₂NO₂

MW 346.21

InChIKey AOVDSWPGWPRTSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.4771

PSA 42.35

MR 92.249

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.47621

PM7_Total_Energy_ev -3695.88908

PM7_Electronic_Energy_ev -25748.53658

PM7_Dipole_Debye 5.13805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 345.19

PM7_COSMO_Volue_cubic_ang 386.11

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 8.541

PM7_Global_Hardness_ev 4.2705

PM7_Global_Softness_ev 0.23416461772626157

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.067625

PM7_Electrophilicity_ev 2.8335651855754596

OPENEYE_Name 2-(2,4-dichlorophenoxy)-5-(2-pyridylmethyl)phenol

SMILES c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)Cc1ccccn1

InChI 1/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2

InChI_3D 1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2

AuxInfo 1/0/N:1,2,7,3,6,4,5,10,18,8,9,11,15,17,16,14,13,12,22,23,19,20,21/rA:36nCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3d8;s4;s5;s8d12;s6d9;s9d13;d7;s11s17;d10s17;s14;s12s13;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;/rC:;-.8675,.4975,0;2.6069,3.4976,0;3.4722,3.9988,0;4.9821,5.8709,0;4.9806,6.8709,0;.8675,.4975,0;3.4723,1.9937,0;6.7157,6.8785,0;-.8675,1.5027,0;2.6025,2.4976,0;4.342,3.4949,0;5.8548,5.3721,0;4.3464,2.4898,0;5.843,7.3773,0;6.7261,5.8734,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;5.2117,1.9885,0;5.8563,4.3721,0;5.8371,8.3772,0;7.5943,5.3772,0;0,-.5,0;-1.3001,.2469,0;2.1743,3.7483,0;3.4723,4.4988,0;4.5498,5.6196,0;4.5465,7.119,0;1.3001,.2469,0;3.47,1.4937,0;7.1469,7.1317,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;5.6451,2.2379,0;

Duplicates DB07287

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.sdf

Formula	C₁₈H₁₃Cl₂NO₂
MW	346.21
InChIKey	AOVDSWPGWPRTSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.4771
PSA	42.35
MR	92.249
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.47621
PM7_Total_Energy_ev	-3695.88908
PM7_Electronic_Energy_ev	-25748.53658
PM7_Dipole_Debye	5.13805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	345.19
PM7_COSMO_Volue_cubic_ang	386.11
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	8.541
PM7_Global_Hardness_ev	4.2705
PM7_Global_Softness_ev	0.23416461772626157
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.067625
PM7_Electrophilicity_ev	2.8335651855754596
OPENEYE_Name	2-(2,4-dichlorophenoxy)-5-(2-pyridylmethyl)phenol
SMILES	c1ccnc(c1)Cc2ccc(c(c2)O)Oc3ccc(cc3Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)Cl)Oc1ccc(cc1O)Cc1ccccn1
InChI	1/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
InChI_3D	1S/C18H13Cl2NO2/c19-13-5-7-17(15(20)11-13)23-18-6-4-12(10-16(18)22)9-14-3-1-2-8-21-14/h1-8,10-11,22H,9H2
AuxInfo	1/0/N:1,2,7,3,6,4,5,10,18,8,9,11,15,17,16,14,13,12,22,23,19,20,21/rA:36nCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1;;;s2;s3d8;s4;s5;s8d12;s6d9;s9d13;d7;s11s17;d10s17;s14;s12s13;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s20;/rC:;-.8675,.4975,0;2.6069,3.4976,0;3.4722,3.9988,0;4.9821,5.8709,0;4.9806,6.8709,0;.8675,.4975,0;3.4723,1.9937,0;6.7157,6.8785,0;-.8675,1.5027,0;2.6025,2.4976,0;4.342,3.4949,0;5.8548,5.3721,0;4.3464,2.4898,0;5.843,7.3773,0;6.7261,5.8734,0;.8675,1.5027,0;1.735,2.0001,0;0,2.0104,0;5.2117,1.9885,0;5.8563,4.3721,0;5.8371,8.3772,0;7.5943,5.3772,0;0,-.5,0;-1.3001,.2469,0;2.1743,3.7483,0;3.4723,4.4988,0;4.5498,5.6196,0;4.5465,7.119,0;1.3001,.2469,0;3.47,1.4937,0;7.1469,7.1317,0;-1.3012,1.7514,0;1.9837,1.5664,0;1.4863,2.4339,0;5.6451,2.2379,0;
Duplicates	DB07287
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07287.sdf