CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185558 (100179)

Formula C₁₆H₁₇NO

MW 239.32

InChIKey OGBLCPGFTJJOTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 2.5896

PSA 20.31

MR 78.825

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.92693

PM7_Total_Energy_ev -2672.67083

PM7_Electronic_Energy_ev -16661.42247

PM7_Dipole_Debye 4.6557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 315.23

PM7_COSMO_Volue_cubic_ang 322.65

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.7237746976448123

OPENEYE_Name (2~{E},4~{Z})-1-(3,4-dihydro-2~{H}-pyridin-1-yl)undeca-2,4-dien-8,10-diyn-1-one

SMILES C#CC#CCCC=CC=CC(=O)N1C=CCCC1

Canonical_SMILES C#CC#CCC/C=CC=CC(=O)N1CCCC=C1

InChI 1/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2

InChI_3D 1S/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2/b8-7-,13-10+

AuxInfo 1/0/N:1,2,3,4,15,16,10,9,12,7,5,13,8,6,14,11,17,18/rA:35nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;d5;;w7;s7;w9;s8;s5;s12;s13;s4;s10s15;s6s11s14;d11;s1;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-6.9282,9.0104,0;-6.0622,8.5104,0;-5.1962,8.0104,0;-4.3301,7.5104,0;-.8675,.4975,0;-.8675,1.5027,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,7.0104,0;-2.5981,6.5104,0;0,2.0104,0;.866,3.5104,0;-7.3612,9.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.299,6.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;

Duplicates ChEBI185558

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.sdf

Formula	C₁₆H₁₇NO
MW	239.32
InChIKey	OGBLCPGFTJJOTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	2.5896
PSA	20.31
MR	78.825
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.92693
PM7_Total_Energy_ev	-2672.67083
PM7_Electronic_Energy_ev	-16661.42247
PM7_Dipole_Debye	4.6557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	315.23
PM7_COSMO_Volue_cubic_ang	322.65
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.7237746976448123
OPENEYE_Name	(2~{E},4~{Z})-1-(3,4-dihydro-2~{H}-pyridin-1-yl)undeca-2,4-dien-8,10-diyn-1-one
SMILES	C#CC#CCCC=CC=CC(=O)N1C=CCCC1
Canonical_SMILES	C#CC#CCC/C=CC=CC(=O)N1CCCC=C1
InChI	1/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2
InChI_3D	1S/C16H17NO/c1-2-3-4-5-6-7-8-10-13-16(18)17-14-11-9-12-15-17/h1,7-8,10-11,13-14H,5-6,9,12,15H2/b8-7-,13-10+
AuxInfo	1/0/N:1,2,3,4,15,16,10,9,12,7,5,13,8,6,14,11,17,18/rA:35nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:t1;s2;t3;;d5;;w7;s7;w9;s8;s5;s12;s13;s4;s10s15;s6s11s14;d11;s1;s5;s6;s7;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;/rC:-6.9282,9.0104,0;-6.0622,8.5104,0;-5.1962,8.0104,0;-4.3301,7.5104,0;-.8675,.4975,0;-.8675,1.5027,0;-.866,4.5104,0;-.866,3.5104,0;-1.7321,5.0104,0;-1.7321,6.0104,0;0,3.0104,0;;.8675,.4975,0;.8675,1.5027,0;-3.4641,7.0104,0;-2.5981,6.5104,0;0,2.0104,0;.866,3.5104,0;-7.3612,9.2604,0;-1.3001,.2469,0;-1.3012,1.7514,0;-.433,4.7604,0;-1.299,3.2604,0;-2.1651,4.7604,0;-1.299,6.2604,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-2.8481,6.0774,0;-2.3481,6.9434,0;
Duplicates	ChEBI185558
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185558.sdf