CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110089_s0 (10877)

Formula C₂₃H₂₀N₂O₅

MW 404.42

InChIKey AHFXZEVTDLRPGC-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.6348

PSA 111.91

MR 114.182

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.91889

PM7_Total_Energy_ev -4942.46083

PM7_Electronic_Energy_ev -39509.54434

PM7_Dipole_Debye 4.07222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -1.898

PM7_COSMO_Area_square_ang 407.78

PM7_COSMO_Volue_cubic_ang 465.96

PM7_Electron_Affinity_ev 1.898

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -5.1445

PM7_Electronigativity_ev 5.1445

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 4.0760634914523335

OPENEYE_Name 4-[[4-[(2~{S})-2,3-dihydroxypropoxy]acridin-9-yl]amino]benzoic acid

SMILES c1ccc2c(c1)c(c3cccc(c3n2)OCC(CO)O)Nc4ccc(cc4)C(=O)O

Canonical_SMILES OC[C@@H](COc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)C(=O)O)O

InChI 1/C23H20N2O5/c26-12-16(27)13-30-20-7-3-5-18-21(17-4-1-2-6-19(17)25-22(18)20)24-15-10-8-14(9-11-15)23(28)29/h1-11,16,26-27H,12-13H2,(H,24,25)(H,28,29)/f/h24,28H

InChI_3D 1S/C23H20N2O5/c26-12-16(27)13-30-20-7-3-5-18-21(17-4-1-2-6-19(17)25-22(18)20)24-15-10-8-14(9-11-15)23(28)29/h1-11,16,26-27H,12-13H2,(H,24,25)(H,28,29)/t16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,11,6,7,9,10,21,22,14,17,23,12,13,15,19,18,16,20,25,24,28,29,26,27,30/E:(8,9)(10,11)(28,29)/F:1,2,3,4,5,8,11,6,7,9,10,21,22,14,17,23,12,13,15,19,18,16,20,25,24,28,29,27,26,30/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;d4;s5;s6d7;d8s12;s13;s9d10;s12d13;d11s16;s14;;;s21s22;s15d16;s17s18;d20;s20;s21;s23;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s25;s27;s28;s29;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;6.7128,4.6479,0;6.9377,-4.0095,0;5.2067,-3.0077,0;6.0722,-3.5086,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;7.8032,-4.5104,0;5.5713,-4.3741,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,-1.2557,0;7.1881,-3.5767,0;6.6872,-4.4422,0;4.9562,-3.4404,0;5.4571,-2.5749,0;6.3226,-3.0758,0;2.1628,2.5055,0;7.1424,5.8991,0;8.2365,-4.2608,0;5.8208,-4.8074,0;

Duplicates CHEMBL110089_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.sdf

Formula	C₂₃H₂₀N₂O₅
MW	404.42
InChIKey	AHFXZEVTDLRPGC-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.6348
PSA	111.91
MR	114.182
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.91889
PM7_Total_Energy_ev	-4942.46083
PM7_Electronic_Energy_ev	-39509.54434
PM7_Dipole_Debye	4.07222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-1.898
PM7_COSMO_Area_square_ang	407.78
PM7_COSMO_Volue_cubic_ang	465.96
PM7_Electron_Affinity_ev	1.898
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-5.1445
PM7_Electronigativity_ev	5.1445
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	4.0760634914523335
OPENEYE_Name	4-[[4-[(2~{S})-2,3-dihydroxypropoxy]acridin-9-yl]amino]benzoic acid
SMILES	c1ccc2c(c1)c(c3cccc(c3n2)OCC(CO)O)Nc4ccc(cc4)C(=O)O
Canonical_SMILES	OC[C@@H](COc1cccc2c1nc1ccccc1c2Nc1ccc(cc1)C(=O)O)O
InChI	1/C23H20N2O5/c26-12-16(27)13-30-20-7-3-5-18-21(17-4-1-2-6-19(17)25-22(18)20)24-15-10-8-14(9-11-15)23(28)29/h1-11,16,26-27H,12-13H2,(H,24,25)(H,28,29)/f/h24,28H
InChI_3D	1S/C23H20N2O5/c26-12-16(27)13-30-20-7-3-5-18-21(17-4-1-2-6-19(17)25-22(18)20)24-15-10-8-14(9-11-15)23(28)29/h1-11,16,26-27H,12-13H2,(H,24,25)(H,28,29)/t16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,11,6,7,9,10,21,22,14,17,23,12,13,15,19,18,16,20,25,24,28,29,26,27,30/E:(8,9)(10,11)(28,29)/F:1,2,3,4,5,8,11,6,7,9,10,21,22,14,17,23,12,13,15,19,18,16,20,25,24,28,29,27,26,30/E:(8,9)(10,11)/rA:50cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2;d6;s7;s3;d4;s5;s6d7;d8s12;s13;s9d10;s12d13;d11s16;s14;;;s21s22;s15d16;s17s18;d20;s20;s21;s23;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s25;s27;s28;s29;/rC:;0,-1.0057,0;5.2154,.0028,0;.8679,.5079,0;4.3415,.5094,0;5.8537,3.1456,0;4.9822,4.6458,0;.8679,-1.5033,0;4.9845,2.6406,0;4.113,4.1409,0;5.2158,-1.0053,0;1.7358,0,0;3.4735,.0022,0;5.8481,4.1456,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;2.6012,.5067,0;4.3422,-1.5068,0;6.7128,4.6479,0;6.9377,-4.0095,0;5.2067,-3.0077,0;6.0722,-3.5086,0;2.6038,-1.5046,0;2.5965,2.2567,0;7.5801,4.1502,0;6.7101,5.6479,0;7.8032,-4.5104,0;5.5713,-4.3741,0;4.3412,-2.5068,0;-.4337,.2487,0;-.4326,-1.2564,0;5.6486,.2525,0;.8679,1.0079,0;4.3406,1.0094,0;6.2877,2.8974,0;4.9815,5.1458,0;.8677,-2.0033,0;4.9873,2.1407,0;3.68,4.391,0;5.6486,-1.2557,0;7.1881,-3.5767,0;6.6872,-4.4422,0;4.9562,-3.4404,0;5.4571,-2.5749,0;6.3226,-3.0758,0;2.1628,2.5055,0;7.1424,5.8991,0;8.2365,-4.2608,0;5.8208,-4.8074,0;
Duplicates	CHEMBL110089_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110089_s0.sdf