CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181215 (96853)

Formula C₁₈H₃₃NO₃

MW 311.46

InChIKey XPLOWAHHERZGRC-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 17

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.06

logP 4.8354

PSA 66.4

MR 92.9395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.07976

PM7_Total_Energy_ev -3730.42834

PM7_Electronic_Energy_ev -25571.69158

PM7_Dipole_Debye 3.16927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.013

PM7_LUMO_Energy_ev 0.023

PM7_COSMO_Area_square_ang 421.31

PM7_COSMO_Volue_cubic_ang 437.75

PM7_Electron_Affinity_ev -0.023

PM7_Ionization_Energy_ev 10.013

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 2.4860527102431247

OPENEYE_Name 2-[[(~{E})-hexadec-2-enoyl]amino]acetic acid

SMILES C(=CCCCCCCCCCCCCC)C(=O)NCC(=O)O

Canonical_SMILES CCCCCCCCCCCCC/C=C/C(=O)NCC(=O)O

InChI 1/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H

InChI_3D 1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+

AuxInfo 1/1/N:5,8,10,12,14,16,18,17,15,13,11,9,6,2,1,7,3,4,19,20,21,22/E:(21,22)/F:5,8,10,12,14,16,18,17,15,13,11,9,6,2,1,7,3,4,19,20,22,21/rA:55nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s3s7;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;6,-12.1244,0;0,-1.7321,0;-.5,2.5981,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;-.067,2.8481,0;-.933,2.3481,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;.5,1.7321,0;-2.25,3.8971,0;

Duplicates ChEBI181215

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.sdf

Formula	C₁₈H₃₃NO₃
MW	311.46
InChIKey	XPLOWAHHERZGRC-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	17
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.06
logP	4.8354
PSA	66.4
MR	92.9395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.07976
PM7_Total_Energy_ev	-3730.42834
PM7_Electronic_Energy_ev	-25571.69158
PM7_Dipole_Debye	3.16927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.013
PM7_LUMO_Energy_ev	0.023
PM7_COSMO_Area_square_ang	421.31
PM7_COSMO_Volue_cubic_ang	437.75
PM7_Electron_Affinity_ev	-0.023
PM7_Ionization_Energy_ev	10.013
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	2.4860527102431247
OPENEYE_Name	2-[[(~{E})-hexadec-2-enoyl]amino]acetic acid
SMILES	C(=CCCCCCCCCCCCCC)C(=O)NCC(=O)O
Canonical_SMILES	CCCCCCCCCCCCC/C=C/C(=O)NCC(=O)O
InChI	1/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/f/h19,21H
InChI_3D	1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h14-15H,2-13,16H2,1H3,(H,19,20)(H,21,22)/b15-14+
AuxInfo	1/1/N:5,8,10,12,14,16,18,17,15,13,11,9,6,2,1,7,3,4,19,20,21,22/E:(21,22)/F:5,8,10,12,14,16,18,17,15,13,11,9,6,2,1,7,3,4,19,20,22,21/rA:55nCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;s2;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s3s7;d3;d4;s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;/rC:;-.5,-.866,0;-.5,.866,0;-1,3.4641,0;6,-12.1244,0;0,-1.7321,0;-.5,2.5981,0;5.5,-11.2583,0;.5,-2.5981,0;5,-10.3923,0;1,-3.4641,0;4.5,-9.5263,0;1.5,-4.3301,0;4,-8.6603,0;2,-5.1962,0;3.5,-7.7942,0;2.5,-6.0622,0;3,-6.9282,0;0,1.7321,0;-1.5,.866,0;-.5,4.3301,0;-2,3.4641,0;.5,0,0;-1,-.866,0;5.567,-12.3744,0;6.433,-11.8744,0;6.25,-12.5574,0;-.433,-1.9821,0;.433,-1.4821,0;-.067,2.8481,0;-.933,2.3481,0;5.933,-11.0083,0;5.067,-11.5083,0;.067,-2.8481,0;.933,-2.3481,0;5.433,-10.1423,0;4.567,-10.6423,0;.567,-3.7141,0;1.433,-3.2141,0;4.933,-9.2763,0;4.067,-9.7763,0;1.067,-4.5801,0;1.933,-4.0801,0;4.433,-8.4103,0;3.567,-8.9103,0;1.567,-5.4462,0;2.433,-4.9462,0;3.933,-7.5442,0;3.067,-8.0442,0;2.067,-6.3122,0;2.933,-5.8122,0;3.433,-6.6782,0;2.567,-7.1782,0;.5,1.7321,0;-2.25,3.8971,0;
Duplicates	ChEBI181215
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181215.sdf