CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110956_s0 (11863)

Formula C₂₄H₂₁NO₆

MW 419.43

InChIKey CRCKHUCOOURRKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 3.6953

PSA 82.14

MR 117.404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.65011

PM7_Total_Energy_ev -5187.93026

PM7_Electronic_Energy_ev -43685.19547

PM7_Dipole_Debye 1.89134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 417.02

PM7_COSMO_Volue_cubic_ang 490.95

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.298869318181818

OPENEYE_Name methyl (3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxobenzo[f]isoindol-2-yl)propanoate

SMILES c1ccc2cc3c(cc2c1)C(=O)N(C3=O)C(c4ccc(c(c4)OC)OC)CC(=O)OC

Canonical_SMILES COC(=O)C[C@H](N1C(=O)c2c(C1=O)cc1c(c2)cccc1)c1ccc(c(c1)OC)OC

InChI 1/C24H21NO6/c1-29-20-9-8-16(12-21(20)30-2)19(13-22(26)31-3)25-23(27)17-10-14-6-4-5-7-15(14)11-18(17)24(25)28/h4-12,19H,13H2,1-3H3

InChI_3D 1S/C24H21NO6/c1-29-20-9-8-16(12-21(20)30-2)19(13-22(26)31-3)25-23(27)17-10-14-6-4-5-7-15(14)11-18(17)24(25)28/h4-12,19H,13H2,1-3H3/t19-/m0/s1

AuxInfo 1/0/N:20,21,22,1,2,3,4,5,6,7,8,9,23,10,11,14,12,13,24,15,16,19,17,18,25,28,26,27,29,30,31/E:(4,5)(6,7)(10,11)(14,15)(17,18)(23,24)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;d7;d8s12;s5d9;s6;s9d15;s12;s13;;;;;s19;s14s23;s17s18s24;d17;d18;d19;s15s20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;9.025,.3593,0;10.025,.3633,0;2.6012,.5067,0;2.6037,-1.5046,0;9.027,-1.3758,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;8.5234,-.5059,0;10.5286,-.5066,0;10.0321,-1.3806,0;4.4313,.3108,0;4.4307,-1.3199,0;6.7727,-2.5053,0;12.025,.3655,0;11.5331,-2.245,0;5.9062,-4.005,0;6.7731,-1.5053,0;6.7734,-.5053,0;5.0234,-.5047,0;4.7406,1.2617,0;4.7394,-2.2711,0;7.6386,-3.0056,0;11.5285,-.5026,0;10.5331,-2.2461,0;5.9066,-3.005,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;8.7745,.792,0;10.2739,.797,0;2.6005,1.0067,0;2.6029,-2.0046,0;8.7762,-1.8084,0;11.591,.6137,0;12.459,.1173,0;12.2733,.7995,0;11.5325,-1.745,0;11.5336,-2.745,0;12.0331,-2.2444,0;5.4062,-4.0048,0;6.4062,-4.0052,0;5.9061,-4.505,0;6.2731,-1.5051,0;7.2731,-1.5054,0;6.7736,-.0053,0;

Duplicates CHEMBL110956_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.sdf

Formula	C₂₄H₂₁NO₆
MW	419.43
InChIKey	CRCKHUCOOURRKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	3.6953
PSA	82.14
MR	117.404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.65011
PM7_Total_Energy_ev	-5187.93026
PM7_Electronic_Energy_ev	-43685.19547
PM7_Dipole_Debye	1.89134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	417.02
PM7_COSMO_Volue_cubic_ang	490.95
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.298869318181818
OPENEYE_Name	methyl (3~{S})-3-(3,4-dimethoxyphenyl)-3-(1,3-dioxobenzo[f]isoindol-2-yl)propanoate
SMILES	c1ccc2cc3c(cc2c1)C(=O)N(C3=O)C(c4ccc(c(c4)OC)OC)CC(=O)OC
Canonical_SMILES	COC(=O)C[C@H](N1C(=O)c2c(C1=O)cc1c(c2)cccc1)c1ccc(c(c1)OC)OC
InChI	1/C24H21NO6/c1-29-20-9-8-16(12-21(20)30-2)19(13-22(26)31-3)25-23(27)17-10-14-6-4-5-7-15(14)11-18(17)24(25)28/h4-12,19H,13H2,1-3H3
InChI_3D	1S/C24H21NO6/c1-29-20-9-8-16(12-21(20)30-2)19(13-22(26)31-3)25-23(27)17-10-14-6-4-5-7-15(14)11-18(17)24(25)28/h4-12,19H,13H2,1-3H3/t19-/m0/s1
AuxInfo	1/0/N:20,21,22,1,2,3,4,5,6,7,8,9,23,10,11,14,12,13,24,15,16,19,17,18,25,28,26,27,29,30,31/E:(4,5)(6,7)(10,11)(14,15)(17,18)(23,24)(27,28)/rA:52cCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d3s7;d4s8s10;d7;d8s12;s5d9;s6;s9d15;s12;s13;;;;;s19;s14s23;s17s18s24;d17;d18;d19;s15s20;s16s21;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;/rC:;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;9.025,.3593,0;10.025,.3633,0;2.6012,.5067,0;2.6037,-1.5046,0;9.027,-1.3758,0;1.7357,0,0;1.7371,-1.0057,0;3.4726,-.0003,0;3.4722,-1.0081,0;8.5234,-.5059,0;10.5286,-.5066,0;10.0321,-1.3806,0;4.4313,.3108,0;4.4307,-1.3199,0;6.7727,-2.5053,0;12.025,.3655,0;11.5331,-2.245,0;5.9062,-4.005,0;6.7731,-1.5053,0;6.7734,-.5053,0;5.0234,-.5047,0;4.7406,1.2617,0;4.7394,-2.2711,0;7.6386,-3.0056,0;11.5285,-.5026,0;10.5331,-2.2461,0;5.9066,-3.005,0;-.4337,.2487,0;-.4327,-1.2563,0;.8679,1.0078,0;.8677,-2.0035,0;8.7745,.792,0;10.2739,.797,0;2.6005,1.0067,0;2.6029,-2.0046,0;8.7762,-1.8084,0;11.591,.6137,0;12.459,.1173,0;12.2733,.7995,0;11.5325,-1.745,0;11.5336,-2.745,0;12.0331,-2.2444,0;5.4062,-4.0048,0;6.4062,-4.0052,0;5.9061,-4.505,0;6.2731,-1.5051,0;7.2731,-1.5054,0;6.7736,-.0053,0;
Duplicates	CHEMBL110956_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110956_s0.sdf