CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100005_s0 (4)

Formula C₂₄H₁₉NO₄

MW 385.42

InChIKey KXSQTEDQWJHEDB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 5

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 4.69

logP 4.616

PSA 57.65

MR 110.471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.36874

PM7_Total_Energy_ev -4569.3271

PM7_Electronic_Energy_ev -39038.67828

PM7_Dipole_Debye 3.62552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.407

PM7_LUMO_Energy_ev -1.574

PM7_COSMO_Area_square_ang 364.27

PM7_COSMO_Volue_cubic_ang 444.04

PM7_Electron_Affinity_ev 1.574

PM7_Ionization_Energy_ev 8.407

PM7_Energy_Gap_ev 6.833

PM7_Global_Hardness_ev 3.4165

PM7_Global_Softness_ev 0.2926972047416947

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -0.854125

PM7_Electrophilicity_ev 3.644825150007317

OPENEYE_Name methyl (2~{S})-2-acridin-9-yl-3-(1,3-benzodioxol-5-yl)propanoate

SMILES c1ccc2c(c1)c(c3ccccc3n2)C(C(=O)OC)Cc4ccc5c(c4)OCO5

Canonical_SMILES COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)Cc1ccc2c(c1)OCO2

InChI 1/C24H19NO4/c1-27-24(26)18(12-15-10-11-21-22(13-15)29-14-28-21)23-16-6-2-4-8-19(16)25-20-9-5-3-7-17(20)23/h2-11,13,18H,12,14H2,1H3

InChI_3D 1S/C24H19NO4/c1-27-24(26)18(12-15-10-11-21-22(13-15)29-14-28-21)23-16-6-2-4-8-19(16)25-20-9-5-3-7-17(20)23/h2-11,13,18H,12,14H2,1H3/t18-/m0/s1

AuxInfo 1/0/N:22,1,2,3,4,5,6,8,9,7,10,23,11,21,14,12,13,24,16,17,18,19,15,20,25,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;s14;s15s20s23;s16d17;d20;s18s21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;2.7202,4.5112,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.713,5.5168,0;4.4564,4.5132,0;1.7358,0,0;3.4735,.0022,0;3.5918,4.0094,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5862,6.0157,0;4.4591,5.5132,0;1.5965,2.254,0;4.7959,7.1076,0;.0942,3.116,0;3.5965,2.2594,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;3.7946,7.0009,0;5.2067,6.188,0;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;2.2882,4.2593,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.2797,5.7663,0;4.8896,4.2635,0;4.6913,7.5965,0;5.2712,7.2627,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.5979,1.7594,0;4.0965,2.2607,0;2.5952,2.7567,0;

Duplicates CHEMBL100005_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.sdf

Formula	C₂₄H₁₉NO₄
MW	385.42
InChIKey	KXSQTEDQWJHEDB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	5
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	4.69
logP	4.616
PSA	57.65
MR	110.471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.36874
PM7_Total_Energy_ev	-4569.3271
PM7_Electronic_Energy_ev	-39038.67828
PM7_Dipole_Debye	3.62552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.407
PM7_LUMO_Energy_ev	-1.574
PM7_COSMO_Area_square_ang	364.27
PM7_COSMO_Volue_cubic_ang	444.04
PM7_Electron_Affinity_ev	1.574
PM7_Ionization_Energy_ev	8.407
PM7_Energy_Gap_ev	6.833
PM7_Global_Hardness_ev	3.4165
PM7_Global_Softness_ev	0.2926972047416947
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-0.854125
PM7_Electrophilicity_ev	3.644825150007317
OPENEYE_Name	methyl (2~{S})-2-acridin-9-yl-3-(1,3-benzodioxol-5-yl)propanoate
SMILES	c1ccc2c(c1)c(c3ccccc3n2)C(C(=O)OC)Cc4ccc5c(c4)OCO5
Canonical_SMILES	COC(=O)[C@H](c1c2ccccc2nc2c1cccc2)Cc1ccc2c(c1)OCO2
InChI	1/C24H19NO4/c1-27-24(26)18(12-15-10-11-21-22(13-15)29-14-28-21)23-16-6-2-4-8-19(16)25-20-9-5-3-7-17(20)23/h2-11,13,18H,12,14H2,1H3
InChI_3D	1S/C24H19NO4/c1-27-24(26)18(12-15-10-11-21-22(13-15)29-14-28-21)23-16-6-2-4-8-19(16)25-20-9-5-3-7-17(20)23/h2-11,13,18H,12,14H2,1H3/t18-/m0/s1
AuxInfo	1/0/N:22,1,2,3,4,5,6,8,9,7,10,23,11,21,14,12,13,24,16,17,18,19,15,20,25,26,29,27,28/E:(2,3)(4,5)(6,7)(8,9)(16,17)(19,20)/rA:48cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;;s3;d4;d7;;d5;s6;s7d11;s12d13;d8s12;s9s13;s10;s11d18;;;;s14;s15s20s23;s16d17;d20;s18s21;s19s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;2.7202,4.5112,0;.8679,-1.5033,0;4.3422,-1.5068,0;2.713,5.5168,0;4.4564,4.5132,0;1.7358,0,0;3.4735,.0022,0;3.5918,4.0094,0;2.6012,.5067,0;1.7371,-1.0057,0;3.4738,-1.0059,0;3.5862,6.0157,0;4.4591,5.5132,0;1.5965,2.254,0;4.7959,7.1076,0;.0942,3.116,0;3.5965,2.2594,0;2.5965,2.2567,0;2.6038,-1.5046,0;1.0988,1.3867,0;3.7946,7.0009,0;5.2067,6.188,0;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;2.2882,4.2593,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.2797,5.7663,0;4.8896,4.2635,0;4.6913,7.5965,0;5.2712,7.2627,0;.0929,3.616,0;.0956,2.616,0;-.4058,3.1147,0;3.5979,1.7594,0;4.0965,2.2607,0;2.5952,2.7567,0;
Duplicates	CHEMBL100005_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100005_s0.sdf