CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111973_s0 (13092)

Formula C₁₈H₁₆N₂O₄

MW 324.34

InChIKey HYAWNYVAQOMCFV-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.5461

PSA 89.7

MR 90.2214

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.75105

PM7_Total_Energy_ev -3979.97248

PM7_Electronic_Energy_ev -29632.80869

PM7_Dipole_Debye 4.54565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 330.24

PM7_COSMO_Volue_cubic_ang 375.02

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 7.841

PM7_Global_Hardness_ev 3.9205

PM7_Global_Softness_ev 0.255069506440505

PM7_Chemical_Potential_ev -5.1535

PM7_Electronigativity_ev 5.1535

PM7_Back_Donation_Energy_ev -0.980125

PM7_Electrophilicity_ev 3.3871396824384643

OPENEYE_Name (3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(4-methoxyphenyl)propanamide

SMILES c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(cc3)OC)CC(=O)N

Canonical_SMILES COc1ccc(cc1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N

InChI 1/C18H16N2O4/c1-24-12-8-6-11(7-9-12)15(10-16(19)21)20-17(22)13-4-2-3-5-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/f/h19H2

InChI_3D 1S/C18H16N2O4/c1-24-12-8-6-11(7-9-12)15(10-16(19)21)20-17(22)13-4-2-3-5-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/t15-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,17,11,12,9,10,18,15,13,14,20,19,23,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;;;s15;s11s17;s13s14s18;s15;d13;d14;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2832,.3641,0;7.2834,-1.3709,0;8.2884,.3642,0;8.2886,-1.3708,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;8.7962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;10.2961,.3628,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;9.7962,-.5032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0326,.7968,0;7.0327,-1.8035,0;8.5371,.798,0;8.5373,-1.8045,0;9.8631,.6128,0;10.7292,.1129,0;10.5461,.7959,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;6.335,-2.7534,0;5.902,-3.5034,0;

Duplicates CHEMBL111973_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.sdf

Formula	C₁₈H₁₆N₂O₄
MW	324.34
InChIKey	HYAWNYVAQOMCFV-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.5461
PSA	89.7
MR	90.2214
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.75105
PM7_Total_Energy_ev	-3979.97248
PM7_Electronic_Energy_ev	-29632.80869
PM7_Dipole_Debye	4.54565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	330.24
PM7_COSMO_Volue_cubic_ang	375.02
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	7.841
PM7_Global_Hardness_ev	3.9205
PM7_Global_Softness_ev	0.255069506440505
PM7_Chemical_Potential_ev	-5.1535
PM7_Electronigativity_ev	5.1535
PM7_Back_Donation_Energy_ev	-0.980125
PM7_Electrophilicity_ev	3.3871396824384643
OPENEYE_Name	(3~{S})-3-(1,3-dioxoisoindolin-2-yl)-3-(4-methoxyphenyl)propanamide
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C(c3ccc(cc3)OC)CC(=O)N
Canonical_SMILES	COc1ccc(cc1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N
InChI	1/C18H16N2O4/c1-24-12-8-6-11(7-9-12)15(10-16(19)21)20-17(22)13-4-2-3-5-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/f/h19H2
InChI_3D	1S/C18H16N2O4/c1-24-12-8-6-11(7-9-12)15(10-16(19)21)20-17(22)13-4-2-3-5-14(13)18(20)23/h2-9,15H,10H2,1H3,(H2,19,21)/t15-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,17,11,12,9,10,18,15,13,14,20,19,23,21,22,24/E:(2,3)(4,5)(6,7)(8,9)(13,14)(17,18)(22,23)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;s9;s10;;;s15;s11s17;s13s14s18;s15;d13;d14;d15;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s20;s20;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;7.2832,.3641,0;7.2834,-1.3709,0;8.2884,.3642,0;8.2886,-1.3708,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;8.7962,-.5033,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;10.2961,.3628,0;5.0359,-1.5035,0;5.0358,-.5035,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;9.7962,-.5032,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;7.0326,.7968,0;7.0327,-1.8035,0;8.5371,.798,0;8.5373,-1.8045,0;9.8631,.6128,0;10.7292,.1129,0;10.5461,.7959,0;4.5359,-1.5035,0;5.5359,-1.5035,0;5.0358,-.0035,0;6.335,-2.7534,0;5.902,-3.5034,0;
Duplicates	CHEMBL111973_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111973_s0.sdf