CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182637_s0_p7_t0 (97665)

Formula C₁₀H₁₆N₂O₅

MW 244.25

InChIKey KYCBIRYKYQCBFO-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.67

logP -1.8709

PSA 126.99

MR 60.4645

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.12836

PM7_Total_Energy_ev -3290.51761

PM7_Electronic_Energy_ev -21428.67994

PM7_Dipole_Debye 22.1384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.74

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 247.88

PM7_COSMO_Volue_cubic_ang 284.26

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 7.74

PM7_Energy_Gap_ev 6.562

PM7_Global_Hardness_ev 3.281

PM7_Global_Softness_ev 0.3047851264858275

PM7_Chemical_Potential_ev -4.459

PM7_Electronigativity_ev 4.459

PM7_Back_Donation_Energy_ev -0.82025

PM7_Electrophilicity_ev 3.0299727217311796

OPENEYE_Name 2-[(~{E})-[(5~{R})-3-azaniumyl-5-hydroxy-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-ylidene]amino]acetate

SMILES C1(=C(CC(CC1=NCC(=O)[O-])(CO)O)[NH3+])OC

Canonical_SMILES COC1=C([NH3+])C[C@](C/C/1=NCC(=O)O)(O)CO

InChI 1/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15)/f/h11H

InChI_3D 1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15)/p+1/b12-7+/t10-/m1/s1

AuxInfo 1/1/N:8,5,6,9,10,2,3,4,1,7,12,11,16,13,14,15,17/E:(14,15)/F:m/E:m/rA:33cCCCCCCCCCCNN+OO-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5s6;;s4;s7;w3s9;s2;d4;s4;s7;s10;s1s8;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4663,.9937,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;2.5995,.495,0;-1.1275,3.3488,0;1.7328,-.0038,0;-1.7328,-.0038,0;4.3316,.4925,0;3.4677,1.9937,0;1.1275,3.3488,0;-1.7718,4.1135,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.8489,.0616,0;2.3502,.9284,0;-1.5099,3.0266,0;-.7451,3.6709,0;-1.9834,.4289,0;-1.4822,-.4364,0;.9574,3.8189,0;-2.264,4.0257,0;-2.1654,-.2544,0;

Duplicates ChEBI182637_s0_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.sdf

Formula	C₁₀H₁₆N₂O₅
MW	244.25
InChIKey	KYCBIRYKYQCBFO-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.67
logP	-1.8709
PSA	126.99
MR	60.4645
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.12836
PM7_Total_Energy_ev	-3290.51761
PM7_Electronic_Energy_ev	-21428.67994
PM7_Dipole_Debye	22.1384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.74
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	247.88
PM7_COSMO_Volue_cubic_ang	284.26
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	7.74
PM7_Energy_Gap_ev	6.562
PM7_Global_Hardness_ev	3.281
PM7_Global_Softness_ev	0.3047851264858275
PM7_Chemical_Potential_ev	-4.459
PM7_Electronigativity_ev	4.459
PM7_Back_Donation_Energy_ev	-0.82025
PM7_Electrophilicity_ev	3.0299727217311796
OPENEYE_Name	2-[(~{E})-[(5~{R})-3-azaniumyl-5-hydroxy-5-(hydroxymethyl)-2-methoxy-cyclohex-2-en-1-ylidene]amino]acetate
SMILES	C1(=C(CC(CC1=NCC(=O)[O-])(CO)O)[NH3+])OC
Canonical_SMILES	COC1=C([NH3+])C[C@](C/C/1=NCC(=O)O)(O)CO
InChI	1/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15)/f/h11H
InChI_3D	1S/C10H16N2O5/c1-17-9-6(11)2-10(16,5-13)3-7(9)12-4-8(14)15/h13,16H,2-5,11H2,1H3,(H,14,15)/p+1/b12-7+/t10-/m1/s1
AuxInfo	1/1/N:8,5,6,9,10,2,3,4,1,7,12,11,16,13,14,15,17/E:(14,15)/F:m/E:m/rA:33cCCCCCCCCCCNN+OO-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5s6;;s4;s7;w3s9;s2;d4;s4;s7;s10;s1s8;s5;s5;s6;s6;s8;s8;s8;s9;s9;s10;s10;s12;s12;s15;s16;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;3.4663,.9937,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,-1.5,0;2.5995,.495,0;-1.1275,3.3488,0;1.7328,-.0038,0;-1.7328,-.0038,0;4.3316,.4925,0;3.4677,1.9937,0;1.1275,3.3488,0;-1.7718,4.1135,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;2.8489,.0616,0;2.3502,.9284,0;-1.5099,3.0266,0;-.7451,3.6709,0;-1.9834,.4289,0;-1.4822,-.4364,0;.9574,3.8189,0;-2.264,4.0257,0;-2.1654,-.2544,0;
Duplicates	ChEBI182637_s0_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182637_s0_p7_t0.sdf