CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102494_s0 (2645)

Formula C₂₃H₂₁NO₄

MW 375.42

InChIKey OQUYJGQEHATGLA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 4

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 4.2

logP 4.1472

PSA 57.65

MR 105.59

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.35155

PM7_Total_Energy_ev -4474.47967

PM7_Electronic_Energy_ev -37834.43966

PM7_Dipole_Debye 2.89901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.935

PM7_COSMO_Area_square_ang 370.31

PM7_COSMO_Volue_cubic_ang 432.61

PM7_Electron_Affinity_ev 0.935

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.914

PM7_Global_Hardness_ev 3.957

PM7_Global_Softness_ev 0.25271670457417234

PM7_Chemical_Potential_ev -4.892

PM7_Electronigativity_ev 4.892

PM7_Back_Donation_Energy_ev -0.98925

PM7_Electrophilicity_ev 3.023965630528178

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

SMILES c1ccc2c(c1)c(c3c(n2)CCCC3)C(c4ccc5c(c4)OCO5)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1c2CCCCc2nc2c1cccc2)c1ccc2c(c1)OCO2

InChI 1/C23H21NO4/c1-26-23(25)21(14-10-11-19-20(12-14)28-13-27-19)22-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)22/h2,4,6,8,10-12,21H,3,5,7,9,13H2,1H3

InChI_3D 1S/C23H21NO4/c1-26-23(25)21(14-10-11-19-20(12-14)28-13-27-19)22-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)22/h2,4,6,8,10-12,21H,3,5,7,9,13H2,1H3/t21-/m1/s1

AuxInfo 1/0/N:22,1,19,2,20,3,17,5,18,4,6,7,21,10,8,9,12,15,13,14,23,11,16,24,25,28,26,27/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;;s4d7;s8d9;d5s8;s6;s7d13;s9;;s9;s15;s17;s18s19;;;s10s11s16;s12d15;d16;s13s21;s14s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;3.4608,4.5131,0;.8679,-1.5033,0;3.4626,5.5188,0;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;2.5867,6.013,0;1.7166,5.5059,0;3.4738,-1.0059,0;1.5965,2.254,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.3713,7.0984,0;.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;1.0942,3.1187,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;3.8941,4.2636,0;.8677,-2.0033,0;3.8946,5.7706,0;1.2928,4.2539,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.4733,7.5879,0;.8951,7.251,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL102494_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.sdf

Formula	C₂₃H₂₁NO₄
MW	375.42
InChIKey	OQUYJGQEHATGLA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	4
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	4.2
logP	4.1472
PSA	57.65
MR	105.59
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.35155
PM7_Total_Energy_ev	-4474.47967
PM7_Electronic_Energy_ev	-37834.43966
PM7_Dipole_Debye	2.89901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.935
PM7_COSMO_Area_square_ang	370.31
PM7_COSMO_Volue_cubic_ang	432.61
PM7_Electron_Affinity_ev	0.935
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.914
PM7_Global_Hardness_ev	3.957
PM7_Global_Softness_ev	0.25271670457417234
PM7_Chemical_Potential_ev	-4.892
PM7_Electronigativity_ev	4.892
PM7_Back_Donation_Energy_ev	-0.98925
PM7_Electrophilicity_ev	3.023965630528178
OPENEYE_Name	methyl (2~{R})-2-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroacridin-9-yl)acetate
SMILES	c1ccc2c(c1)c(c3c(n2)CCCC3)C(c4ccc5c(c4)OCO5)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1c2CCCCc2nc2c1cccc2)c1ccc2c(c1)OCO2
InChI	1/C23H21NO4/c1-26-23(25)21(14-10-11-19-20(12-14)28-13-27-19)22-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)22/h2,4,6,8,10-12,21H,3,5,7,9,13H2,1H3
InChI_3D	1S/C23H21NO4/c1-26-23(25)21(14-10-11-19-20(12-14)28-13-27-19)22-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)22/h2,4,6,8,10-12,21H,3,5,7,9,13H2,1H3/t21-/m1/s1
AuxInfo	1/0/N:22,1,19,2,20,3,17,5,18,4,6,7,21,10,8,9,12,15,13,14,23,11,16,24,25,28,26,27/rA:49cCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;;s4d7;s8d9;d5s8;s6;s7d13;s9;;s9;s15;s17;s18s19;;;s10s11s16;s12d15;d16;s13s21;s14s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;/rC:;0,-1.0057,0;.8679,.5079,0;3.4608,4.5131,0;.8679,-1.5033,0;3.4626,5.5188,0;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;2.5867,6.013,0;1.7166,5.5059,0;3.4738,-1.0059,0;1.5965,2.254,0;4.3415,.5094,0;4.3422,-1.5068,0;5.2154,.0028,0;5.2158,-1.0053,0;1.3713,7.0984,0;.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;1.0942,3.1187,0;-.4337,.2487,0;-.4326,-1.2564,0;.8679,1.0079,0;3.8941,4.2636,0;.8677,-2.0033,0;3.8946,5.7706,0;1.2928,4.2539,0;4.019,.8915,0;4.6627,.8926,0;4.663,-1.8903,0;4.0206,-1.8896,0;5.3869,.4725,0;5.7078,-.0842,0;5.7083,-.9188,0;5.3861,-1.4754,0;1.4733,7.5879,0;.8951,7.251,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL102494_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102494_s0.sdf