CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189301 (103549)

Formula C₉H₁₇NO

MW 155.24

InChIKey RPFDZLFZNNCJEC-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

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 1.63

logP 2.1157

PSA 29.1

MR 47.9047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.61656

PM7_Total_Energy_ev -1817.21167

PM7_Electronic_Energy_ev -10318.23666

PM7_Dipole_Debye 3.83046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev 0.449

PM7_COSMO_Area_square_ang 217.14

PM7_COSMO_Volue_cubic_ang 224.93

PM7_Electron_Affinity_ev -0.449

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 9.903

PM7_Global_Hardness_ev 4.9515

PM7_Global_Softness_ev 0.20195900232252853

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.237875

PM7_Electrophilicity_ev 2.047107568413612

OPENEYE_Name (~{E})-~{N}-isobutyl-2-methyl-but-2-enamide

SMILES C(=C(C(=O)NCC(C)C)C)C

Canonical_SMILES C/C=C(/C(=O)NCC(C)C)C

InChI 1/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11)/b8-5+

AuxInfo 1/1/N:4,6,7,5,1,8,9,2,3,10,11/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;;s6s7s8;s3s8;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2.866,-2.9641,0;2.5,-4.3301,0;1.5,-2.5981,0;2,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;3.116,-3.3971,0;2.616,-2.5311,0;3.299,-2.7141,0;2.067,-4.5801,0;2.933,-4.0801,0;2.75,-4.7631,0;1.067,-2.8481,0;1.933,-2.3481,0;1.567,-3.7141,0;1.25,-1.299,0;

Duplicates ChEBI189301

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	RPFDZLFZNNCJEC-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
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	1.63
logP	2.1157
PSA	29.1
MR	47.9047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.61656
PM7_Total_Energy_ev	-1817.21167
PM7_Electronic_Energy_ev	-10318.23666
PM7_Dipole_Debye	3.83046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	0.449
PM7_COSMO_Area_square_ang	217.14
PM7_COSMO_Volue_cubic_ang	224.93
PM7_Electron_Affinity_ev	-0.449
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	9.903
PM7_Global_Hardness_ev	4.9515
PM7_Global_Softness_ev	0.20195900232252853
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.237875
PM7_Electrophilicity_ev	2.047107568413612
OPENEYE_Name	(~{E})-~{N}-isobutyl-2-methyl-but-2-enamide
SMILES	C(=C(C(=O)NCC(C)C)C)C
Canonical_SMILES	C/C=C(/C(=O)NCC(C)C)C
InChI	1/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H17NO/c1-5-8(4)9(11)10-6-7(2)3/h5,7H,6H2,1-4H3,(H,10,11)/b8-5+
AuxInfo	1/1/N:4,6,7,5,1,8,9,2,3,10,11/E:(2,3)/F:m/E:m/rA:28nCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:w1;s2;s1;s2;;;;s6s7s8;s3s8;d3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s10;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-1.5,-.866,0;2.866,-2.9641,0;2.5,-4.3301,0;1.5,-2.5981,0;2,-3.4641,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;3.116,-3.3971,0;2.616,-2.5311,0;3.299,-2.7141,0;2.067,-4.5801,0;2.933,-4.0801,0;2.75,-4.7631,0;1.067,-2.8481,0;1.933,-2.3481,0;1.567,-3.7141,0;1.25,-1.299,0;
Duplicates	ChEBI189301
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189301.sdf