CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100874_s0 (914)

Formula C₂₆H₂₃NO₄

MW 413.47

InChIKey KTLCBCNCYPCXHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.93

logP 5.5903

PSA 57.65

MR 120.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.78042

PM7_Total_Energy_ev -4869.51377

PM7_Electronic_Energy_ev -43909.85862

PM7_Dipole_Debye 2.27411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.473

PM7_LUMO_Energy_ev -1.643

PM7_COSMO_Area_square_ang 400.12

PM7_COSMO_Volue_cubic_ang 490.75

PM7_Electron_Affinity_ev 1.643

PM7_Ionization_Energy_ev 8.473

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -5.058

PM7_Electronigativity_ev 5.058

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 3.7457341142020497

OPENEYE_Name ~{tert}-butyl (2~{S})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OC(C)(C)C

Canonical_SMILES O=C([C@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2)OC(C)(C)C

InChI 1/C26H23NO4/c1-26(2,3)31-25(28)23(16-12-13-21-22(14-16)30-15-29-21)24-17-8-4-6-10-19(17)27-20-11-7-5-9-18(20)24/h4-14,23H,15H2,1-3H3

InChI_3D 1S/C26H23NO4/c1-26(2,3)31-25(28)23(16-12-13-21-22(14-16)30-15-29-21)24-17-8-4-6-10-19(17)27-20-11-7-5-9-18(20)24/h4-14,23H,15H2,1-3H3/t23-/m0/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,25,15,20,26,27,28,29,30,31/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;;;s14s15s20;s22s23s24;s16d17;d20;s18s21;s19s21;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;-.9058,3.1134,0;.0915,4.116,0;.0969,2.116,0;2.5965,2.2567,0;.0942,3.116,0;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;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;-.9044,2.6134,0;-.9071,3.6134,0;-1.4058,3.112,0;-.4085,4.1147,0;.5915,4.1174,0;.0902,4.616,0;.5969,2.1174,0;-.4031,2.1147,0;.0982,1.616,0;3.0965,2.258,0;

Duplicates CHEMBL100874_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.sdf

Formula	C₂₆H₂₃NO₄
MW	413.47
InChIKey	KTLCBCNCYPCXHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.93
logP	5.5903
PSA	57.65
MR	120.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.78042
PM7_Total_Energy_ev	-4869.51377
PM7_Electronic_Energy_ev	-43909.85862
PM7_Dipole_Debye	2.27411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.473
PM7_LUMO_Energy_ev	-1.643
PM7_COSMO_Area_square_ang	400.12
PM7_COSMO_Volue_cubic_ang	490.75
PM7_Electron_Affinity_ev	1.643
PM7_Ionization_Energy_ev	8.473
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-5.058
PM7_Electronigativity_ev	5.058
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	3.7457341142020497
OPENEYE_Name	~{tert}-butyl (2~{S})-2-acridin-9-yl-2-(1,3-benzodioxol-5-yl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OCO5)C(=O)OC(C)(C)C
Canonical_SMILES	O=C([C@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OCO2)OC(C)(C)C
InChI	1/C26H23NO4/c1-26(2,3)31-25(28)23(16-12-13-21-22(14-16)30-15-29-21)24-17-8-4-6-10-19(17)27-20-11-7-5-9-18(20)24/h4-14,23H,15H2,1-3H3
InChI_3D	1S/C26H23NO4/c1-26(2,3)31-25(28)23(16-12-13-21-22(14-16)30-15-29-21)24-17-8-4-6-10-19(17)27-20-11-7-5-9-18(20)24/h4-14,23H,15H2,1-3H3/t23-/m0/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,8,9,7,10,11,21,14,12,13,16,17,18,19,25,15,20,26,27,28,29,30,31/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(17,18)(19,20)/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;;;s14s15s20;s22s23s24;s16d17;d20;s18s21;s19s21;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;3.4608,4.5131,0;.8679,-1.5033,0;4.3422,-1.5068,0;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;3.4738,-1.0059,0;2.5867,6.013,0;1.7166,5.5059,0;1.5965,2.254,0;1.3713,7.0984,0;-.9058,3.1134,0;.0915,4.116,0;.0969,2.116,0;2.5965,2.2567,0;.0942,3.116,0;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;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;3.8941,4.2636,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.8946,5.7706,0;1.2928,4.2539,0;1.4733,7.5879,0;.8951,7.251,0;-.9044,2.6134,0;-.9071,3.6134,0;-1.4058,3.112,0;-.4085,4.1147,0;.5915,4.1174,0;.0902,4.616,0;.5969,2.1174,0;-.4031,2.1147,0;.0982,1.616,0;3.0965,2.258,0;
Duplicates	CHEMBL100874_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100874_s0.sdf