CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103975_s0 (4094)

Formula C₂₅H₂₁NO₆

MW 431.44

InChIKey WJKGYOIXXYWTDD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.4388

PSA 76.11

MR 118.648

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.99642

PM7_Total_Energy_ev -5308.67149

PM7_Electronic_Energy_ev -46441.03571

PM7_Dipole_Debye 3.78201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.191

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 414.75

PM7_COSMO_Volue_cubic_ang 484.58

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 8.191

PM7_Energy_Gap_ev 6.56

PM7_Global_Hardness_ev 3.28

PM7_Global_Softness_ev 0.3048780487804878

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -0.82

PM7_Electrophilicity_ev 3.676512347560976

OPENEYE_Name methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyacridin-9-yl)acetate

SMILES c1ccc2c(c1)c(c3ccc(c(c3n2)OC)OC)C(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1c2ccccc2nc2c1ccc(c2OC)OC)c1ccc2c(c1)OCO2

InChI 1/C25H21NO6/c1-28-19-11-9-16-22(15-6-4-5-7-17(15)26-23(16)24(19)29-2)21(25(27)30-3)14-8-10-18-20(12-14)32-13-31-18/h4-12,21H,13H2,1-3H3

InChI_3D 1S/C25H21NO6/c1-28-19-11-9-16-22(15-6-4-5-7-17(15)26-23(16)24(19)29-2)21(25(27)30-3)14-8-10-18-20(12-14)32-13-31-18/h4-12,21H,13H2,1-3H3/t21-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,3,6,5,4,7,8,9,21,12,10,11,14,16,18,17,25,13,15,19,20,26,27,30,31,32,28,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3;s4;s5d9;s10d11;d6s10;s11;s7;s9d16;s8;s15d18;;;;;;s12s13s20;s14d15;d20;s16s21;s17s21;s18s22;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;3.4626,5.5188,0;5.2154,.0028,0;1.7246,4.5059,0;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;2.5867,6.013,0;1.7166,5.5059,0;5.2158,-1.0053,0;4.3422,-1.5068,0;1.5965,2.254,0;1.3713,7.0984,0;6.9478,-1.0071,0;3.4746,-3.0059,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;6.0813,-1.5062,0;4.3412,-2.5068,0;1.0942,3.1187,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;3.8946,5.7706,0;5.6486,.2525,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL103975_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.sdf

Formula	C₂₅H₂₁NO₆
MW	431.44
InChIKey	WJKGYOIXXYWTDD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.4388
PSA	76.11
MR	118.648
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.99642
PM7_Total_Energy_ev	-5308.67149
PM7_Electronic_Energy_ev	-46441.03571
PM7_Dipole_Debye	3.78201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.191
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	414.75
PM7_COSMO_Volue_cubic_ang	484.58
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	8.191
PM7_Energy_Gap_ev	6.56
PM7_Global_Hardness_ev	3.28
PM7_Global_Softness_ev	0.3048780487804878
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-0.82
PM7_Electrophilicity_ev	3.676512347560976
OPENEYE_Name	methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyacridin-9-yl)acetate
SMILES	c1ccc2c(c1)c(c3ccc(c(c3n2)OC)OC)C(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1c2ccccc2nc2c1ccc(c2OC)OC)c1ccc2c(c1)OCO2
InChI	1/C25H21NO6/c1-28-19-11-9-16-22(15-6-4-5-7-17(15)26-23(16)24(19)29-2)21(25(27)30-3)14-8-10-18-20(12-14)32-13-31-18/h4-12,21H,13H2,1-3H3
InChI_3D	1S/C25H21NO6/c1-28-19-11-9-16-22(15-6-4-5-7-17(15)26-23(16)24(19)29-2)21(25(27)30-3)14-8-10-18-20(12-14)32-13-31-18/h4-12,21H,13H2,1-3H3/t21-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,3,6,5,4,7,8,9,21,12,10,11,14,16,18,17,25,13,15,19,20,26,27,30,31,32,28,29/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d5;d4;;d3;s4;s5d9;s10d11;d6s10;s11;s7;s9d16;s8;s15d18;;;;;;s12s13s20;s14d15;d20;s16s21;s17s21;s18s22;s19s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;0,-1.0057,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;3.4626,5.5188,0;5.2154,.0028,0;1.7246,4.5059,0;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;2.5867,6.013,0;1.7166,5.5059,0;5.2158,-1.0053,0;4.3422,-1.5068,0;1.5965,2.254,0;1.3713,7.0984,0;6.9478,-1.0071,0;3.4746,-3.0059,0;.0942,3.116,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;2.3731,6.9971,0;.9654,6.1767,0;6.0813,-1.5062,0;4.3412,-2.5068,0;1.0942,3.1187,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;3.8946,5.7706,0;5.6486,.2525,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;6.6983,-.5738,0;7.1974,-1.4404,0;7.3811,-.7575,0;3.7242,-3.4392,0;3.2251,-2.5726,0;3.0414,-3.2555,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL103975_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103975_s0.sdf