CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5990 (2610)

Formula C₁₆H₂₁NO

MW 243.35

InChIKey APSXSFZATMGGAT-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 3.97

logP 3.5046

PSA 29.1

MR 76.7247

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.4487

PM7_Total_Energy_ev -2730.05892

PM7_Electronic_Energy_ev -17661.60921

PM7_Dipole_Debye 3.44936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -0.466

PM7_COSMO_Area_square_ang 320.42

PM7_COSMO_Volue_cubic_ang 338.58

PM7_Electron_Affinity_ev 0.466

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.7158940687485957

OPENEYE_Name (2~{E},4~{E})-~{N}-isobutyl-6-phenyl-hexa-2,4-dienamide

SMILES c1ccc(cc1)CC=CC=CC(=O)NCC(C)C

Canonical_SMILES CC(CNC(=O)/C=C/C=C/Cc1ccccc1)C

InChI 1/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+

AuxInfo 1/1/N:12,13,1,9,2,3,10,7,4,5,14,8,15,16,6,11,17,18/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s8;;;s6s10;;s12s13s15;s11s15;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,4.0104,0;-1.7321,7.0104,0;-1.5981,9.5104,0;-2.5981,10.5104,0;0,3.0104,0;-2.5981,8.5104,0;-2.5981,9.5104,0;-2.5981,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.7604,0;-2.1651,5.7604,0;-1.299,4.2604,0;.433,4.2604,0;-1.5981,9.0104,0;-1.5981,10.0104,0;-1.0981,9.5104,0;-2.0981,10.5104,0;-3.0981,10.5104,0;-2.5981,11.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.0981,8.5104,0;-2.0981,8.5104,0;-3.0981,9.5104,0;-3.0311,7.2604,0;

Duplicates ChEBI5990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.sdf

Formula	C₁₆H₂₁NO
MW	243.35
InChIKey	APSXSFZATMGGAT-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	3.97
logP	3.5046
PSA	29.1
MR	76.7247
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.4487
PM7_Total_Energy_ev	-2730.05892
PM7_Electronic_Energy_ev	-17661.60921
PM7_Dipole_Debye	3.44936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-0.466
PM7_COSMO_Area_square_ang	320.42
PM7_COSMO_Volue_cubic_ang	338.58
PM7_Electron_Affinity_ev	0.466
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.7158940687485957
OPENEYE_Name	(2~{E},4~{E})-~{N}-isobutyl-6-phenyl-hexa-2,4-dienamide
SMILES	c1ccc(cc1)CC=CC=CC(=O)NCC(C)C
Canonical_SMILES	CC(CNC(=O)/C=C/C=C/Cc1ccccc1)C
InChI	1/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H21NO/c1-14(2)13-17-16(18)12-8-4-7-11-15-9-5-3-6-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,17,18)/b7-4+,12-8+
AuxInfo	1/1/N:12,13,1,9,2,3,10,7,4,5,14,8,15,16,6,11,17,18/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;w9;s8;;;s6s10;;s12s13s15;s11s15;d11;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.866,5.5104,0;-1.7321,6.0104,0;-.866,4.5104,0;0,4.0104,0;-1.7321,7.0104,0;-1.5981,9.5104,0;-2.5981,10.5104,0;0,3.0104,0;-2.5981,8.5104,0;-2.5981,9.5104,0;-2.5981,7.5104,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,5.7604,0;-2.1651,5.7604,0;-1.299,4.2604,0;.433,4.2604,0;-1.5981,9.0104,0;-1.5981,10.0104,0;-1.0981,9.5104,0;-2.0981,10.5104,0;-3.0981,10.5104,0;-2.5981,11.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.0981,8.5104,0;-2.0981,8.5104,0;-3.0981,9.5104,0;-3.0311,7.2604,0;
Duplicates	ChEBI5990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5990.sdf