CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183785 (98573)

Formula C₁₀H₁₄N₂O₄

MW 226.23

InChIKey FUTKYSDETMSCMY-CBSFVCJONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.54

logP -0.0107

PSA 100.7

MR 59.2862

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.09811

PM7_Total_Energy_ev -2971.61026

PM7_Electronic_Energy_ev -17501.18691

PM7_Dipole_Debye 4.59524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -0.966

PM7_COSMO_Area_square_ang 247.57

PM7_COSMO_Volue_cubic_ang 264.15

PM7_Electron_Affinity_ev 0.966

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -5.2165

PM7_Electronigativity_ev 5.2165

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 3.20102014468886

OPENEYE_Name (~{E})-4-(4-carbamoyl-1-piperidyl)-4-oxo-but-2-enoic acid

SMILES C(=CC(=O)O)C(=O)N1CCC(CC1)C(=O)N

Canonical_SMILES OC(=O)/C=C/C(=O)N1CC[C@H](CC1)C(=O)N

InChI 1/C10H14N2O4/c11-10(16)7-3-5-12(6-4-7)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,14,15)/f/h14H,11H2

InChI_3D 1S/C10H14N2O4/c11-10(16)7-3-5-12(6-4-7)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,14,15)/b2-1+

AuxInfo 1/1/N:1,2,6,7,8,9,10,3,4,5,12,11,13,14,16,15/E:(3,4)(5,6)(14,15)/F:1,2,6,7,8,9,10,3,4,5,12,11,13,16,14,15/E:(3,4)(5,6)/rA:30nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s6;s7;s5s6s7;s3s8s9;s5;d3;d4;d5;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s16;/rC:-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;.866,3.5104,0;-2.5981,4.5104,0;2.1086,-1.169,0;-1.7321,6.0104,0;-1.299,3.2604,0;-.433,4.7604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.2882,-2.3674,0;1.1017,-2.6644,0;-2.1651,6.2604,0;

Duplicates ChEBI183785

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.sdf

Formula	C₁₀H₁₄N₂O₄
MW	226.23
InChIKey	FUTKYSDETMSCMY-CBSFVCJONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.54
logP	-0.0107
PSA	100.7
MR	59.2862
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.09811
PM7_Total_Energy_ev	-2971.61026
PM7_Electronic_Energy_ev	-17501.18691
PM7_Dipole_Debye	4.59524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-0.966
PM7_COSMO_Area_square_ang	247.57
PM7_COSMO_Volue_cubic_ang	264.15
PM7_Electron_Affinity_ev	0.966
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-5.2165
PM7_Electronigativity_ev	5.2165
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	3.20102014468886
OPENEYE_Name	(~{E})-4-(4-carbamoyl-1-piperidyl)-4-oxo-but-2-enoic acid
SMILES	C(=CC(=O)O)C(=O)N1CCC(CC1)C(=O)N
Canonical_SMILES	OC(=O)/C=C/C(=O)N1CC[C@H](CC1)C(=O)N
InChI	1/C10H14N2O4/c11-10(16)7-3-5-12(6-4-7)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,14,15)/f/h14H,11H2
InChI_3D	1S/C10H14N2O4/c11-10(16)7-3-5-12(6-4-7)8(13)1-2-9(14)15/h1-2,7H,3-6H2,(H2,11,16)(H,14,15)/b2-1+
AuxInfo	1/1/N:1,2,6,7,8,9,10,3,4,5,12,11,13,14,16,15/E:(3,4)(5,6)(14,15)/F:1,2,6,7,8,9,10,3,4,5,12,11,13,16,14,15/E:(3,4)(5,6)/rA:30nCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s6;s7;s5s6s7;s3s8s9;s5;d3;d4;d5;s4;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s12;s16;/rC:-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;-1.7321,5.0104,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.7807,-2.281,0;.866,3.5104,0;-2.5981,4.5104,0;2.1086,-1.169,0;-1.7321,6.0104,0;-1.299,3.2604,0;-.433,4.7604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.2882,-2.3674,0;1.1017,-2.6644,0;-2.1651,6.2604,0;
Duplicates	ChEBI183785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183785.sdf