CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110972_s0 (11884)

Formula C₁₈H₁₃N₃O₃

MW 319.32

InChIKey VPJCFBWLVYCZOX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.40918

PSA 104.26

MR 88.4444

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.68512

PM7_Total_Energy_ev -3830.02601

PM7_Electronic_Energy_ev -28075.85122

PM7_Dipole_Debye 4.7039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.24

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 325.76

PM7_COSMO_Volue_cubic_ang 371.25

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 10.24

PM7_Energy_Gap_ev 8.788

PM7_Global_Hardness_ev 4.394

PM7_Global_Softness_ev 0.2275830678197542

PM7_Chemical_Potential_ev -5.846

PM7_Electronigativity_ev 5.846

PM7_Back_Donation_Energy_ev -1.0985

PM7_Electrophilicity_ev 3.8889071461083295

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

SMILES C(#N)c1ccc(cc1)C(CC(=O)N)N2C(=O)c3ccccc3C2=O

Canonical_SMILES N#Cc1ccc(cc1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N

InChI 1/C18H13N3O3/c19-10-11-5-7-12(8-6-11)15(9-16(20)22)21-17(23)13-3-1-2-4-14(13)18(21)24/h1-8,15H,9H2,(H2,20,22)/f/h20H2

InChI_3D 1S/C18H13N3O3/c19-10-11-5-7-12(8-6-11)15(9-16(20)22)21-17(23)13-3-1-2-4-14(13)18(21)24/h1-8,15H,9H2,(H2,20,22)/t15-/m0/s1

AuxInfo 1/1/N:2,3,6,7,4,5,8,9,17,1,10,13,11,12,18,16,14,15,19,21,20,24,22,23/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;s11;s12;;s16;s13s17;t1;s14s15s18;s16;d14;d15;d16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;/rC:9.7962,-.5032,0;;0,-1.0058,0;8.2988,-1.3708,0;8.2986,.3642,0;.868,.5079,0;.868,-1.5037,0;7.2936,-1.3709,0;7.2934,.3641,0;8.7962,-.5033,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;5.0359,-1.5035,0;5.0358,-.5035,0;10.7962,-.5032,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5494,-1.8034,0;8.5493,.7969,0;.868,1.0079,0;.8677,-2.0037,0;7.0449,-1.8046,0;7.0447,.7979,0;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 CHEMBL110972_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.sdf

Formula	C₁₈H₁₃N₃O₃
MW	319.32
InChIKey	VPJCFBWLVYCZOX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.40918
PSA	104.26
MR	88.4444
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.68512
PM7_Total_Energy_ev	-3830.02601
PM7_Electronic_Energy_ev	-28075.85122
PM7_Dipole_Debye	4.7039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.24
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	325.76
PM7_COSMO_Volue_cubic_ang	371.25
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	10.24
PM7_Energy_Gap_ev	8.788
PM7_Global_Hardness_ev	4.394
PM7_Global_Softness_ev	0.2275830678197542
PM7_Chemical_Potential_ev	-5.846
PM7_Electronigativity_ev	5.846
PM7_Back_Donation_Energy_ev	-1.0985
PM7_Electrophilicity_ev	3.8889071461083295
OPENEYE_Name	(3~{S})-3-(4-cyanophenyl)-3-(1,3-dioxoisoindolin-2-yl)propanamide
SMILES	C(#N)c1ccc(cc1)C(CC(=O)N)N2C(=O)c3ccccc3C2=O
Canonical_SMILES	N#Cc1ccc(cc1)[C@@H](N1C(=O)c2c(C1=O)cccc2)CC(=O)N
InChI	1/C18H13N3O3/c19-10-11-5-7-12(8-6-11)15(9-16(20)22)21-17(23)13-3-1-2-4-14(13)18(21)24/h1-8,15H,9H2,(H2,20,22)/f/h20H2
InChI_3D	1S/C18H13N3O3/c19-10-11-5-7-12(8-6-11)15(9-16(20)22)21-17(23)13-3-1-2-4-14(13)18(21)24/h1-8,15H,9H2,(H2,20,22)/t15-/m0/s1
AuxInfo	1/1/N:2,3,6,7,4,5,8,9,17,1,10,13,11,12,18,16,14,15,19,21,20,24,22,23/E:(1,2)(3,4)(5,6)(7,8)(13,14)(17,18)(23,24)/F:m/E:m/rA:37cCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;d2;;;s2;s3;d4;s5;s1s4d5;d6;d7s11;s8d9;s11;s12;;s16;s13s17;t1;s14s15s18;s16;d14;d15;d16;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s21;s21;/rC:9.7962,-.5032,0;;0,-1.0058,0;8.2988,-1.3708,0;8.2986,.3642,0;.868,.5079,0;.868,-1.5037,0;7.2936,-1.3709,0;7.2934,.3641,0;8.7962,-.5033,0;1.736,0,0;1.736,-1.0071,0;6.7858,-.5034,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;5.0359,-1.5035,0;5.0358,-.5035,0;10.7962,-.5032,0;3.2858,-.5036,0;5.902,-3.0034,0;3.0029,1.262,0;3.0028,-2.2695,0;4.1699,-3.0035,0;-.4337,.2487,0;-.4327,-1.2564,0;8.5494,-1.8034,0;8.5493,.7969,0;.868,1.0079,0;.8677,-2.0037,0;7.0449,-1.8046,0;7.0447,.7979,0;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	CHEMBL110972_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110972_s0.sdf