CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177713 (93973)

Formula C₁₇H₂₉NO₄

MW 311.42

InChIKey GDMITEPIMYKPHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 3.1194

PSA 63.6

MR 88.3162

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.72429

PM7_Total_Energy_ev -3844.95018

PM7_Electronic_Energy_ev -28298.6136

PM7_Dipole_Debye 23.96456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.226

PM7_LUMO_Energy_ev -1.46

PM7_COSMO_Area_square_ang 385.15

PM7_COSMO_Volue_cubic_ang 422.92

PM7_Electron_Affinity_ev 1.46

PM7_Ionization_Energy_ev 7.226

PM7_Energy_Gap_ev 5.766

PM7_Global_Hardness_ev 2.883

PM7_Global_Softness_ev 0.346860908775581

PM7_Chemical_Potential_ev -4.343

PM7_Electronigativity_ev 4.343

PM7_Back_Donation_Energy_ev -0.72075

PM7_Electrophilicity_ev 3.271184356573014

OPENEYE_Name (4~{S})-4-[(2~{E},4~{Z})-deca-2,4-dienoyl]oxy-4-(trimethylammonio)butanoate

SMILES C(=CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)C=CCCCCC

Canonical_SMILES CCCCC/C=CC=CC(=O)O[C@H]([N+](C)(C)C)CCC(=O)O

InChI 1/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3

InChI_3D 1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3/p+1/b10-9-,12-11+/t15-/m0/s1

AuxInfo 1/0/N:7,8,9,10,13,16,14,11,4,3,1,2,15,12,17,6,5,18,19,21,20,22/E:(2,3,4)(19,20)/CRV:18+1,19-1/rA:51cCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;s4;s6;s7;s11;s12;s13s14;s15;s8s9s10s17;s6;d5;d6;s5s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;1.634,-4.8301,0;-4,5.1962,0;3.2321,-1.5981,0;2.866,-2.9641,0;1.866,-1.2321,0;-2,1.7321,0;1.134,-3.9641,0;-3.5,4.3301,0;-2.5,2.5981,0;.634,-3.0981,0;-3,3.4641,0;1.5,-2.5981,0;2.366,-2.0981,0;2.634,-4.8301,0;-.5,-2.5981,0;1.134,-5.6962,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.25,5.6292,0;2.9821,-1.1651,0;3.4821,-2.0311,0;3.6651,-1.3481,0;2.433,-3.2141,0;3.299,-2.7141,0;3.116,-3.3971,0;1.433,-1.4821,0;2.299,-.9821,0;1.616,-.799,0;-1.567,1.9821,0;-2.433,1.4821,0;.701,-4.2141,0;1.567,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.067,2.8481,0;-2.933,2.3481,0;.384,-2.6651,0;.201,-3.3481,0;-3.433,3.2141,0;-2.567,3.7141,0;1.75,-3.0311,0;

Duplicates ChEBI177713

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.sdf

Formula	C₁₇H₂₉NO₄
MW	311.42
InChIKey	GDMITEPIMYKPHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	3.1194
PSA	63.6
MR	88.3162
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.72429
PM7_Total_Energy_ev	-3844.95018
PM7_Electronic_Energy_ev	-28298.6136
PM7_Dipole_Debye	23.96456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.226
PM7_LUMO_Energy_ev	-1.46
PM7_COSMO_Area_square_ang	385.15
PM7_COSMO_Volue_cubic_ang	422.92
PM7_Electron_Affinity_ev	1.46
PM7_Ionization_Energy_ev	7.226
PM7_Energy_Gap_ev	5.766
PM7_Global_Hardness_ev	2.883
PM7_Global_Softness_ev	0.346860908775581
PM7_Chemical_Potential_ev	-4.343
PM7_Electronigativity_ev	4.343
PM7_Back_Donation_Energy_ev	-0.72075
PM7_Electrophilicity_ev	3.271184356573014
OPENEYE_Name	(4~{S})-4-[(2~{E},4~{Z})-deca-2,4-dienoyl]oxy-4-(trimethylammonio)butanoate
SMILES	C(=CC(=O)OC(CCC(=O)[O-])[N+](C)(C)C)C=CCCCCC
Canonical_SMILES	CCCCC/C=CC=CC(=O)O[C@H]([N+](C)(C)C)CCC(=O)O
InChI	1/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3
InChI_3D	1S/C17H29NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(18(2,3)4)13-14-16(19)20/h9-12,15H,5-8,13-14H2,1-4H3/p+1/b10-9-,12-11+/t15-/m0/s1
AuxInfo	1/0/N:7,8,9,10,13,16,14,11,4,3,1,2,15,12,17,6,5,18,19,21,20,22/E:(2,3,4)(19,20)/CRV:18+1,19-1/rA:51cCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;s4;s6;s7;s11;s12;s13s14;s15;s8s9s10s17;s6;d5;d6;s5s17;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;1.634,-4.8301,0;-4,5.1962,0;3.2321,-1.5981,0;2.866,-2.9641,0;1.866,-1.2321,0;-2,1.7321,0;1.134,-3.9641,0;-3.5,4.3301,0;-2.5,2.5981,0;.634,-3.0981,0;-3,3.4641,0;1.5,-2.5981,0;2.366,-2.0981,0;2.634,-4.8301,0;-.5,-2.5981,0;1.134,-5.6962,0;1,-1.7321,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-3.567,5.4462,0;-4.433,4.9462,0;-4.25,5.6292,0;2.9821,-1.1651,0;3.4821,-2.0311,0;3.6651,-1.3481,0;2.433,-3.2141,0;3.299,-2.7141,0;3.116,-3.3971,0;1.433,-1.4821,0;2.299,-.9821,0;1.616,-.799,0;-1.567,1.9821,0;-2.433,1.4821,0;.701,-4.2141,0;1.567,-3.7141,0;-3.933,4.0801,0;-3.067,4.5801,0;-2.067,2.8481,0;-2.933,2.3481,0;.384,-2.6651,0;.201,-3.3481,0;-3.433,3.2141,0;-2.567,3.7141,0;1.75,-3.0311,0;
Duplicates	ChEBI177713
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177713.sdf