CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183840 (98606)

Formula C₁₄H₂₇NO₄

MW 273.37

InChIKey SRVJGOTYLHNRPN-NMHRWYTENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 15

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.4698

PSA 86.63

MR 75.3473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.87488

PM7_Total_Energy_ev -3453.38882

PM7_Electronic_Energy_ev -22792.74748

PM7_Dipole_Debye 5.43198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.187

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 349.82

PM7_COSMO_Volue_cubic_ang 370.77

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 10.187

PM7_Energy_Gap_ev 10.393

PM7_Global_Hardness_ev 5.1965

PM7_Global_Softness_ev 0.192437217357837

PM7_Chemical_Potential_ev -4.9905

PM7_Electronigativity_ev 4.9905

PM7_Back_Donation_Energy_ev -1.299125

PM7_Electrophilicity_ev 2.3963331328778987

OPENEYE_Name (2~{S})-2-(decanoylamino)-4-hydroxy-butanoic acid

SMILES C(=O)(CCCCCCCCC)NC(C(=O)O)CCO

Canonical_SMILES CCCCCCCCCC(=O)N[C@H](C(=O)O)CCO

InChI 1/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/f/h15,18H

InChI_3D 1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1

AuxInfo 1/1/N:3,5,7,9,11,10,8,6,4,12,13,14,1,2,15,19,16,17,18/E:(18,19)/F:3,5,7,9,11,10,8,6,4,12,13,14,1,2,15,19,16,18,17/rA:46cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9s10;;s12;s2s12;s1s14;d1;d2;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.866,2.2321,0;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;

Duplicates ChEBI183840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.sdf

Formula	C₁₄H₂₇NO₄
MW	273.37
InChIKey	SRVJGOTYLHNRPN-NMHRWYTENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	15
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.4698
PSA	86.63
MR	75.3473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.87488
PM7_Total_Energy_ev	-3453.38882
PM7_Electronic_Energy_ev	-22792.74748
PM7_Dipole_Debye	5.43198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.187
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	349.82
PM7_COSMO_Volue_cubic_ang	370.77
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	10.187
PM7_Energy_Gap_ev	10.393
PM7_Global_Hardness_ev	5.1965
PM7_Global_Softness_ev	0.192437217357837
PM7_Chemical_Potential_ev	-4.9905
PM7_Electronigativity_ev	4.9905
PM7_Back_Donation_Energy_ev	-1.299125
PM7_Electrophilicity_ev	2.3963331328778987
OPENEYE_Name	(2~{S})-2-(decanoylamino)-4-hydroxy-butanoic acid
SMILES	C(=O)(CCCCCCCCC)NC(C(=O)O)CCO
Canonical_SMILES	CCCCCCCCCC(=O)N[C@H](C(=O)O)CCO
InChI	1/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/f/h15,18H
InChI_3D	1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-13(17)15-12(10-11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)/t12-/m0/s1
AuxInfo	1/1/N:3,5,7,9,11,10,8,6,4,12,13,14,1,2,15,19,16,17,18/E:(18,19)/F:3,5,7,9,11,10,8,6,4,12,13,14,1,2,15,19,16,18,17/rA:46cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4;s5;s6;s7;s8;s9s10;;s12;s2s12;s1s14;d1;d2;s2;s13;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;s19;/rC:;-.866,2.2321,0;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-.866,3.2321,0;1.5,4.3301,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;.067,2.8481,0;.933,2.3481,0;1.433,3.2141,0;.567,3.7141,0;.433,1.4821,0;-1,.866,0;-1.299,3.4821,0;2,4.3301,0;
Duplicates	ChEBI183840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183840.sdf