CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103308_s0 (3415)

Formula C₂₄H₂₁NO₄

MW 387.43

InChIKey WBBHMOSIDJLELA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.7101

PSA 57.65

MR 112.585

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.04024

PM7_Total_Energy_ev -4596.30693

PM7_Electronic_Energy_ev -39164.96911

PM7_Dipole_Debye 1.64823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.433

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 390.16

PM7_COSMO_Volue_cubic_ang 457.18

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 8.433

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 3.7148708871915392

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

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

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

InChI 1/C24H21NO4/c1-27-20-13-12-15(14-21(20)28-2)22(24(26)29-3)23-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3

InChI_3D 1S/C24H21NO4/c1-27-20-13-12-15(14-21(20)28-2)22(24(26)29-3)23-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3/t22-/m1/s1

AuxInfo 1/0/N:21,22,23,1,2,3,4,5,6,8,9,7,10,11,14,12,13,16,17,18,19,24,15,20,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;;s14s15s20;s16d17;d20;s18s21;s19s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4578,3.7603,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4595,4.7603,0;1.7227,3.7582,0;1.7358,0,0;3.4735,.0022,0;2.5939,3.2567,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5884,5.2618,0;1.7156,4.7633,0;3.5965,2.2594,0;3.457,6.7603,0;-.0165,4.7612,0;5.0942,3.1294,0;2.5965,2.2567,0;2.6038,-1.5046,0;4.0988,1.3947,0;2.5901,6.2618,0;.8489,5.2623,0;4.0942,3.1267,0;-.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;3.8912,3.5108,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8926,5.0102,0;1.2907,3.5064,0;3.7062,6.3269,0;3.2077,7.1938,0;3.8904,7.0096,0;.234,4.3285,0;-.267,5.1939,0;-.4492,4.5107,0;5.0929,3.6294,0;5.0955,2.6294,0;5.5942,3.1307,0;2.0965,2.2554,0;

Duplicates CHEMBL103308_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.sdf

Formula	C₂₄H₂₁NO₄
MW	387.43
InChIKey	WBBHMOSIDJLELA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.7101
PSA	57.65
MR	112.585
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.04024
PM7_Total_Energy_ev	-4596.30693
PM7_Electronic_Energy_ev	-39164.96911
PM7_Dipole_Debye	1.64823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.433
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	390.16
PM7_COSMO_Volue_cubic_ang	457.18
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	8.433
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	3.7148708871915392
OPENEYE_Name	methyl (2~{R})-2-acridin-9-yl-2-(3,4-dimethoxyphenyl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc(c(c4)OC)OC)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc(c(c1)OC)OC
InChI	1/C24H21NO4/c1-27-20-13-12-15(14-21(20)28-2)22(24(26)29-3)23-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3
InChI_3D	1S/C24H21NO4/c1-27-20-13-12-15(14-21(20)28-2)22(24(26)29-3)23-16-8-4-6-10-18(16)25-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3/t22-/m1/s1
AuxInfo	1/0/N:21,22,23,1,2,3,4,5,6,8,9,7,10,11,14,12,13,16,17,18,19,24,15,20,25,26,27,28,29/E:(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;;s14s15s20;s16d17;d20;s18s21;s19s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4578,3.7603,0;.8679,-1.5033,0;4.3422,-1.5068,0;3.4595,4.7603,0;1.7227,3.7582,0;1.7358,0,0;3.4735,.0022,0;2.5939,3.2567,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;2.5884,5.2618,0;1.7156,4.7633,0;3.5965,2.2594,0;3.457,6.7603,0;-.0165,4.7612,0;5.0942,3.1294,0;2.5965,2.2567,0;2.6038,-1.5046,0;4.0988,1.3947,0;2.5901,6.2618,0;.8489,5.2623,0;4.0942,3.1267,0;-.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;3.8912,3.5108,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8926,5.0102,0;1.2907,3.5064,0;3.7062,6.3269,0;3.2077,7.1938,0;3.8904,7.0096,0;.234,4.3285,0;-.267,5.1939,0;-.4492,4.5107,0;5.0929,3.6294,0;5.0955,2.6294,0;5.5942,3.1307,0;2.0965,2.2554,0;
Duplicates	CHEMBL103308_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103308_s0.sdf