CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103572_s0 (3679)

Formula C₂₅H₂₁NO₄

MW 399.45

InChIKey GTLRAUMURPBKNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 55

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 1

XLogP3 0

XLogP 5.7

logP 5.2002

PSA 57.65

MR 115.316

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.81531

PM7_Total_Energy_ev -4719.66337

PM7_Electronic_Energy_ev -40773.84178

PM7_Dipole_Debye 2.92152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.449

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 396.09

PM7_COSMO_Volue_cubic_ang 463.09

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 8.449

PM7_Energy_Gap_ev 6.808

PM7_Global_Hardness_ev 3.404

PM7_Global_Softness_ev 0.2937720329024677

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.851

PM7_Electrophilicity_ev 3.738546562867215

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

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OC(O5)(C)C)C(=O)OC

Canonical_SMILES COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OC(O2)(C)C

InChI 1/C25H21NO4/c1-25(2)29-20-13-12-15(14-21(20)30-25)22(24(27)28-3)23-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3

InChI_3D 1S/C25H21NO4/c1-25(2)29-20-13-12-15(14-21(20)30-25)22(24(27)28-3)23-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3/t22-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,3,4,5,6,8,9,7,10,11,14,12,13,16,17,18,19,25,15,20,21,26,27,30,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s21;s21;;s14s15s20;s16d17;d20;s18s21;s19s21;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;1.5753,8.0774,0;-.2953,7.6325,0;.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;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;2.0648,7.9754,0;1.0858,8.1794,0;1.6773,8.5669,0;-.1427,8.1086,0;-.4478,7.1563,0;-.7714,7.7851,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;

Duplicates CHEMBL103572_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.sdf

Formula	C₂₅H₂₁NO₄
MW	399.45
InChIKey	GTLRAUMURPBKNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	55
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	1
XLogP3	0
XLogP	5.7
logP	5.2002
PSA	57.65
MR	115.316
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.81531
PM7_Total_Energy_ev	-4719.66337
PM7_Electronic_Energy_ev	-40773.84178
PM7_Dipole_Debye	2.92152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.449
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	396.09
PM7_COSMO_Volue_cubic_ang	463.09
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	8.449
PM7_Energy_Gap_ev	6.808
PM7_Global_Hardness_ev	3.404
PM7_Global_Softness_ev	0.2937720329024677
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.851
PM7_Electrophilicity_ev	3.738546562867215
OPENEYE_Name	methyl (2~{R})-2-acridin-9-yl-2-(2,2-dimethyl-1,3-benzodioxol-5-yl)acetate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(c4ccc5c(c4)OC(O5)(C)C)C(=O)OC
Canonical_SMILES	COC(=O)[C@@H](c1c2ccccc2nc2c1cccc2)c1ccc2c(c1)OC(O2)(C)C
InChI	1/C25H21NO4/c1-25(2)29-20-13-12-15(14-21(20)30-25)22(24(27)28-3)23-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3
InChI_3D	1S/C25H21NO4/c1-25(2)29-20-13-12-15(14-21(20)30-25)22(24(27)28-3)23-16-8-4-6-10-18(16)26-19-11-7-5-9-17(19)23/h4-14,22H,1-3H3/t22-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,3,4,5,6,8,9,7,10,11,14,12,13,16,17,18,19,25,15,20,21,26,27,30,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(16,17)(18,19)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;s21;s21;;s14s15s20;s16d17;d20;s18s21;s19s21;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;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;1.5753,8.0774,0;-.2953,7.6325,0;.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;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;2.0648,7.9754,0;1.0858,8.1794,0;1.6773,8.5669,0;-.1427,8.1086,0;-.4478,7.1563,0;-.7714,7.7851,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.0965,2.258,0;
Duplicates	CHEMBL103572_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103572_s0.sdf