CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177635 (93898)

Formula C₂₂H₃₉NO₃

MW 365.56

InChIKey YGFYZZQGVSUXJE-HPRFPMAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 20

Unbranched_Chain 17

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 5.15

logP 6.1718

PSA 66.4

MR 111.694

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.31508

PM7_Total_Energy_ev -4302.4699

PM7_Electronic_Energy_ev -40261.50428

PM7_Dipole_Debye 5.23603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 388.56

PM7_COSMO_Volue_cubic_ang 539

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 10.149

PM7_Global_Hardness_ev 5.0745

PM7_Global_Softness_ev 0.19706375012316485

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.268625

PM7_Electrophilicity_ev 1.7876973347127796

OPENEYE_Name 4-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]butanoic acid

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)NCCCC(=O)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)NCCCC(=O)O

InChI 1/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/f/h23,25H

InChI_3D 1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-

AuxInfo 1/1/N:7,13,18,14,9,3,1,8,2,4,10,15,19,21,20,16,17,11,12,22,5,6,23,24,25,26/E:(25,26)/F:7,13,18,14,9,3,1,8,2,4,10,15,19,21,20,16,17,11,12,22,5,6,23,24,26,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13s14;s15;s16;s19s20;s17;s5s22;d5;d6;s6;s1;s2;s3;s4;s7;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;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-7.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-7,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-6.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-5.5,9.5263,0;-4,10.3923,0;-7,13.8564,0;-8.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-6.567,12.3744,0;-7.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-6.067,11.5083,0;-6.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,10.6423,0;-6.433,10.1423,0;-5.75,9.0933,0;-8.75,13.4234,0;

Duplicates ChEBI177635

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.sdf

Formula	C₂₂H₃₉NO₃
MW	365.56
InChIKey	YGFYZZQGVSUXJE-HPRFPMAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	20
Unbranched_Chain	17
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	5.15
logP	6.1718
PSA	66.4
MR	111.694
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.31508
PM7_Total_Energy_ev	-4302.4699
PM7_Electronic_Energy_ev	-40261.50428
PM7_Dipole_Debye	5.23603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	388.56
PM7_COSMO_Volue_cubic_ang	539
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	10.149
PM7_Global_Hardness_ev	5.0745
PM7_Global_Softness_ev	0.19706375012316485
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.268625
PM7_Electrophilicity_ev	1.7876973347127796
OPENEYE_Name	4-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]amino]butanoic acid
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)NCCCC(=O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)NCCCC(=O)O
InChI	1/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/f/h23,25H
InChI_3D	1S/C22H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h6-7,9-10H,2-5,8,11-20H2,1H3,(H,23,24)(H,25,26)/b7-6-,10-9-
AuxInfo	1/1/N:7,13,18,14,9,3,1,8,2,4,10,15,19,21,20,16,17,11,12,22,5,6,23,24,25,26/E:(25,26)/F:7,13,18,14,9,3,1,8,2,4,10,15,19,21,20,16,17,11,12,22,5,6,23,24,26,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s1s2;s3;s4;s5;s6;s7;s9;s10;s11;s12;s13s14;s15;s16;s19s20;s17;s5s22;d5;d6;s6;s1;s2;s3;s4;s7;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;s19;s20;s20;s21;s21;s22;s22;s23;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-4.5,9.5263,0;-7.5,12.9904,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;-7,12.1244,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;-6.5,11.2583,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-6,10.3923,0;-5.5,9.5263,0;-4,10.3923,0;-7,13.8564,0;-8.5,12.9904,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;-6.567,12.3744,0;-7.433,11.8744,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;-6.067,11.5083,0;-6.933,11.0083,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.567,10.6423,0;-6.433,10.1423,0;-5.75,9.0933,0;-8.75,13.4234,0;
Duplicates	ChEBI177635
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177635.sdf