CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187697 (102104)

Formula C₂₃H₃₉NO₂

MW 361.57

InChIKey DZOXWGMUPHVUCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 18

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 5.5828

PSA 40.54

MR 115.037

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.21046

PM7_Total_Energy_ev -4128.01912

PM7_Electronic_Energy_ev -39085.85837

PM7_Dipole_Debye 2.56412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev 0.802

PM7_COSMO_Area_square_ang 393.15

PM7_COSMO_Volue_cubic_ang 531.07

PM7_Electron_Affinity_ev -0.802

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 10.081

PM7_Global_Hardness_ev 5.0405

PM7_Global_Softness_ev 0.19839301656581687

PM7_Chemical_Potential_ev -4.2385

PM7_Electronigativity_ev 4.2385

PM7_Back_Donation_Energy_ev -1.260125

PM7_Electrophilicity_ev 1.7820535909136

OPENEYE_Name (5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)-~{N}-methyl-icosa-5,8,11,14-tetraenamide

SMILES C(=CCC=CCCCC(=O)N(C)CCO)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(CCO)C

InChI 1/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24(2)21-22-25/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-22H2,1-2H3

InChI_3D 1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24(2)21-22-25/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-

AuxInfo 1/0/N:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,26,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s15s17;s16;s18s20;;s22;s9s11s22;d9;s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s23;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;7,3.4641,0;-7,0,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-.866,0;-9.5,-.866,0;-7.5,-.866,0;-7.5,-2.5981,0;-10.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.567,-.25,0;-7.433,.25,0;-6.75,.433,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-10.75,-.433,0;

Duplicates ChEBI187697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.sdf

Formula	C₂₃H₃₉NO₂
MW	361.57
InChIKey	DZOXWGMUPHVUCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	18
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	5.5828
PSA	40.54
MR	115.037
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.21046
PM7_Total_Energy_ev	-4128.01912
PM7_Electronic_Energy_ev	-39085.85837
PM7_Dipole_Debye	2.56412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	0.802
PM7_COSMO_Area_square_ang	393.15
PM7_COSMO_Volue_cubic_ang	531.07
PM7_Electron_Affinity_ev	-0.802
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	10.081
PM7_Global_Hardness_ev	5.0405
PM7_Global_Softness_ev	0.19839301656581687
PM7_Chemical_Potential_ev	-4.2385
PM7_Electronigativity_ev	4.2385
PM7_Back_Donation_Energy_ev	-1.260125
PM7_Electrophilicity_ev	1.7820535909136
OPENEYE_Name	(5~{Z},8~{Z},11~{Z},14~{Z})-~{N}-(2-hydroxyethyl)-~{N}-methyl-icosa-5,8,11,14-tetraenamide
SMILES	C(=CCC=CCCCC(=O)N(C)CCO)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)N(CCO)C
InChI	1/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24(2)21-22-25/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-22H2,1-2H3
InChI_3D	1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24(2)21-22-25/h7-8,10-11,13-14,16-17,25H,3-6,9,12,15,18-22H2,1-2H3/b8-7-,11-10-,14-13-,17-16-
AuxInfo	1/0/N:10,11,18,21,20,16,8,6,14,4,2,12,1,3,13,5,7,15,19,17,22,23,9,24,26,25/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s15s17;s16;s18s20;;s22;s9s11s22;d9;s23;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;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;s23;s26;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;7,3.4641,0;-7,0,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;6,3.4641,0;-5,-1.7321,0;4,3.4641,0;5,3.4641,0;-8.5,-.866,0;-9.5,-.866,0;-7.5,-.866,0;-7.5,-2.5981,0;-10.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-6.567,-.25,0;-7.433,.25,0;-6.75,.433,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;6,3.9641,0;6,2.9641,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;5,3.9641,0;5,2.9641,0;-8.5,-1.366,0;-8.5,-.366,0;-9.5,-.366,0;-9.5,-1.366,0;-10.75,-.433,0;
Duplicates	ChEBI187697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187697.sdf