CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100756_s0 (798)

Formula C₂₂H₁₆ClNO₂

MW 361.83

InChIKey DRTRYUZPVGYJKT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

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 5.49

logP 5.3463

PSA 39.19

MR 104.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.78641

PM7_Total_Energy_ev -3960.24337

PM7_Electronic_Energy_ev -31816.74722

PM7_Dipole_Debye 3.13783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.552

PM7_LUMO_Energy_ev -1.746

PM7_COSMO_Area_square_ang 355.47

PM7_COSMO_Volue_cubic_ang 415.14

PM7_Electron_Affinity_ev 1.746

PM7_Ionization_Energy_ev 8.552

PM7_Energy_Gap_ev 6.806

PM7_Global_Hardness_ev 3.403

PM7_Global_Softness_ev 0.29385836027034967

PM7_Chemical_Potential_ev -5.149

PM7_Electronigativity_ev 5.149

PM7_Back_Donation_Energy_ev -0.85075

PM7_Electrophilicity_ev 3.8954159565089626

OPENEYE_Name methyl (2~{S})-2-acridin-9-yl-2-(4-chlorophenyl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(cc4)Cl)C(=O)OC

Canonical_SMILES COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)c1ccc(cc1)Cl

InChI 1/C22H16ClNO2/c1-26-22(25)20(14-10-12-15(23)13-11-14)21-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)21/h2-13,20H,1H3

InChI_3D 1S/C22H16ClNO2/c1-26-22(25)20(14-10-12-15(23)13-11-14)21-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)21/h2-13,20H,1H3/t20-/m0/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,9,10,7,8,11,12,15,19,13,14,17,18,22,16,20,26,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:42cCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;s13d14;d9s13;s10s14;s11d12;;;s15s16s20;s17d18;d20;s20s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;3.458,4.5065,0;1.723,4.5019,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4553,5.5117,0;1.7203,5.5071,0;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;2.5865,6.0171,0;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;2.5838,7.0171,0;-.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;3.8913,4.257,0;1.291,4.2501,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8884,5.7616,0;1.2859,5.7546,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL100756_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.sdf

Formula	C₂₂H₁₆ClNO₂
MW	361.83
InChIKey	DRTRYUZPVGYJKT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
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	5.49
logP	5.3463
PSA	39.19
MR	104.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.78641
PM7_Total_Energy_ev	-3960.24337
PM7_Electronic_Energy_ev	-31816.74722
PM7_Dipole_Debye	3.13783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.552
PM7_LUMO_Energy_ev	-1.746
PM7_COSMO_Area_square_ang	355.47
PM7_COSMO_Volue_cubic_ang	415.14
PM7_Electron_Affinity_ev	1.746
PM7_Ionization_Energy_ev	8.552
PM7_Energy_Gap_ev	6.806
PM7_Global_Hardness_ev	3.403
PM7_Global_Softness_ev	0.29385836027034967
PM7_Chemical_Potential_ev	-5.149
PM7_Electronigativity_ev	5.149
PM7_Back_Donation_Energy_ev	-0.85075
PM7_Electrophilicity_ev	3.8954159565089626
OPENEYE_Name	methyl (2~{S})-2-acridin-9-yl-2-(4-chlorophenyl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(cc4)Cl)C(=O)OC
Canonical_SMILES	COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)c1ccc(cc1)Cl
InChI	1/C22H16ClNO2/c1-26-22(25)20(14-10-12-15(23)13-11-14)21-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)21/h2-13,20H,1H3
InChI_3D	1S/C22H16ClNO2/c1-26-22(25)20(14-10-12-15(23)13-11-14)21-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)21/h2-13,20H,1H3/t20-/m0/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,9,10,7,8,11,12,15,19,13,14,17,18,22,16,20,26,23,24,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/rA:42cCCCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;;s3;d4;d7;s8;d5;s6;s7d8;s13d14;d9s13;s10s14;s11d12;;;s15s16s20;s17d18;d20;s20s21;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;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;3.458,4.5065,0;1.723,4.5019,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4553,5.5117,0;1.7203,5.5071,0;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;2.5865,6.0171,0;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;2.5838,7.0171,0;-.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;3.8913,4.257,0;1.291,4.2501,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8884,5.7616,0;1.2859,5.7546,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL100756_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100756_s0.sdf