CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103872_s0 (3990)

Formula C₂₂H₁₅Cl₂NO₂

MW 396.27

InChIKey UEBHINCCWHIGGV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.11

logP 5.9997

PSA 39.19

MR 109.621

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.25209

PM7_Total_Energy_ev -4213.65558

PM7_Electronic_Energy_ev -34107.25239

PM7_Dipole_Debye 4.41171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.799

PM7_COSMO_Area_square_ang 371.14

PM7_COSMO_Volue_cubic_ang 434.24

PM7_Electron_Affinity_ev 1.799

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 6.801

PM7_Global_Hardness_ev 3.4005

PM7_Global_Softness_ev 0.2940744008234083

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -0.850125

PM7_Electrophilicity_ev 3.97512134244964

OPENEYE_Name methyl (2~{R})-2-acridin-9-yl-2-(3,4-dichlorophenyl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(c(c4)Cl)Cl)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc(c(c1)Cl)Cl

InChI 1/C22H15Cl2NO2/c1-27-22(26)20(13-10-11-16(23)17(24)12-13)21-14-6-2-4-8-18(14)25-19-9-5-3-7-15(19)21/h2-12,20H,1H3

InChI_3D 1S/C22H15Cl2NO2/c1-27-22(26)20(13-10-11-16(23)17(24)12-13)21-14-6-2-4-8-18(14)25-19-9-5-3-7-15(19)21/h2-12,20H,1H3/t20-/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,18,19,16,17,22,15,20,26,27,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)/rA:42cCCCCCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s20;s16d17;d20;s20s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4558,4.5103,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4575,5.5103,0;1.7207,4.5082,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5864,6.0118,0;1.7135,5.5133,0;1.5965,2.254,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;1.0942,3.1187,0;2.5881,7.0118,0;.8469,6.0123,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8891,4.2608,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8906,5.7602,0;1.2887,4.2564,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL103872_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.sdf

Formula	C₂₂H₁₅Cl₂NO₂
MW	396.27
InChIKey	UEBHINCCWHIGGV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.11
logP	5.9997
PSA	39.19
MR	109.621
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.25209
PM7_Total_Energy_ev	-4213.65558
PM7_Electronic_Energy_ev	-34107.25239
PM7_Dipole_Debye	4.41171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.799
PM7_COSMO_Area_square_ang	371.14
PM7_COSMO_Volue_cubic_ang	434.24
PM7_Electron_Affinity_ev	1.799
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	6.801
PM7_Global_Hardness_ev	3.4005
PM7_Global_Softness_ev	0.2940744008234083
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-0.850125
PM7_Electrophilicity_ev	3.97512134244964
OPENEYE_Name	methyl (2~{R})-2-acridin-9-yl-2-(3,4-dichlorophenyl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(c(c4)Cl)Cl)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc(c(c1)Cl)Cl
InChI	1/C22H15Cl2NO2/c1-27-22(26)20(13-10-11-16(23)17(24)12-13)21-14-6-2-4-8-18(14)25-19-9-5-3-7-15(19)21/h2-12,20H,1H3
InChI_3D	1S/C22H15Cl2NO2/c1-27-22(26)20(13-10-11-16(23)17(24)12-13)21-14-6-2-4-8-18(14)25-19-9-5-3-7-15(19)21/h2-12,20H,1H3/t20-/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,8,9,7,10,11,14,12,13,18,19,16,17,22,15,20,26,27,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)/rA:42cCCCCCCCCCCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s14s15s20;s16d17;d20;s20s21;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4558,4.5103,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4575,5.5103,0;1.7207,4.5082,0;1.7358,0,0;3.4735,.0022,0;2.5918,4.0067,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5864,6.0118,0;1.7135,5.5133,0;1.5965,2.254,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;1.0942,3.1187,0;2.5881,7.0118,0;.8469,6.0123,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8891,4.2608,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8906,5.7602,0;1.2887,4.2564,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL103872_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103872_s0.sdf