CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI282 (120)

Formula C₂₀H₃₁NO

MW 301.47

InChIKey OIPHBJBKSAKTTI-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.93

logP 5.182

PSA 29.1

MR 97.9957

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.37523

PM7_Total_Energy_ev -3355.66799

PM7_Electronic_Energy_ev -26712.31101

PM7_Dipole_Debye 3.88477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.261

PM7_COSMO_Area_square_ang 380.19

PM7_COSMO_Volue_cubic_ang 459.35

PM7_Electron_Affinity_ev 0.261

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.5875

PM7_Electronigativity_ev 4.5875

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.432122529758465

OPENEYE_Name (2~{E},6~{E},8~{E})-~{N}-isobutylhexadeca-2,6,8-trien-10-ynamide

SMILES C(#CCCCCC)C=CC=CCCC=CC(=O)NCC(C)C

Canonical_SMILES CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C

InChI 1/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+

AuxInfo 1/1/N:10,11,12,16,18,17,13,2,1,3,4,5,7,14,15,8,6,19,20,9,21,22/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;s4;;w5;w6;s6;;;;s2;s7;s8s14;s10;s13;s16s17;;s11s12s19;s9s19;d9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;1,0,0;-1,0,0;-1.5,.866,0;-2.5,.866,0;-6.5,.866,0;-3,1.7321,0;-6,1.7321,0;-7.5,.866,0;2,-4,0;-10,.7321,0;-11,1.7321,0;2,0,0;-4,1.7321,0;-5,1.7321,0;2,-3,0;2,-1,0;2,-2,0;-9,1.7321,0;-10,1.7321,0;-8,1.7321,0;-8,0,0;-1.25,-.433,0;-1.25,1.299,0;-2.75,.433,0;-6.25,.433,0;-2.75,2.1651,0;-6.25,2.1651,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;-9.5,.7321,0;-10.5,.7321,0;-10,.2321,0;-11,1.2321,0;-11,2.2321,0;-11.5,1.7321,0;2,.5,0;2.5,0,0;-4,1.2321,0;-4,2.2321,0;-5,1.2321,0;-5,2.2321,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;1.5,-2,0;2.5,-2,0;-9,2.2321,0;-9,1.2321,0;-10,2.2321,0;-7.75,2.1651,0;

Duplicates ChEBI282

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.sdf

Formula	C₂₀H₃₁NO
MW	301.47
InChIKey	OIPHBJBKSAKTTI-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.93
logP	5.182
PSA	29.1
MR	97.9957
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.37523
PM7_Total_Energy_ev	-3355.66799
PM7_Electronic_Energy_ev	-26712.31101
PM7_Dipole_Debye	3.88477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.261
PM7_COSMO_Area_square_ang	380.19
PM7_COSMO_Volue_cubic_ang	459.35
PM7_Electron_Affinity_ev	0.261
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.5875
PM7_Electronigativity_ev	4.5875
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.432122529758465
OPENEYE_Name	(2~{E},6~{E},8~{E})-~{N}-isobutylhexadeca-2,6,8-trien-10-ynamide
SMILES	C(#CCCCCC)C=CC=CCCC=CC(=O)NCC(C)C
Canonical_SMILES	CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C
InChI	1/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+
AuxInfo	1/1/N:10,11,12,16,18,17,13,2,1,3,4,5,7,14,15,8,6,19,20,9,21,22/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;s1;w3;s4;;w5;w6;s6;;;;s2;s7;s8s14;s10;s13;s16s17;;s11s12s19;s9s19;d9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;/rC:;1,0,0;-1,0,0;-1.5,.866,0;-2.5,.866,0;-6.5,.866,0;-3,1.7321,0;-6,1.7321,0;-7.5,.866,0;2,-4,0;-10,.7321,0;-11,1.7321,0;2,0,0;-4,1.7321,0;-5,1.7321,0;2,-3,0;2,-1,0;2,-2,0;-9,1.7321,0;-10,1.7321,0;-8,1.7321,0;-8,0,0;-1.25,-.433,0;-1.25,1.299,0;-2.75,.433,0;-6.25,.433,0;-2.75,2.1651,0;-6.25,2.1651,0;2.5,-4,0;1.5,-4,0;2,-4.5,0;-9.5,.7321,0;-10.5,.7321,0;-10,.2321,0;-11,1.2321,0;-11,2.2321,0;-11.5,1.7321,0;2,.5,0;2.5,0,0;-4,1.2321,0;-4,2.2321,0;-5,1.2321,0;-5,2.2321,0;1.5,-3,0;2.5,-3,0;2.5,-1,0;1.5,-1,0;1.5,-2,0;2.5,-2,0;-9,2.2321,0;-9,1.2321,0;-10,2.2321,0;-7.75,2.1651,0;
Duplicates	ChEBI282
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/ChEBI282.sdf