CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17502_t1 (6422)

Formula C₄H₉NO

MW 87.12

InChIKey SNQJKKSKNGYXET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 1.4088

PSA 29.43

MR 26.08

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.10359

PM7_Total_Energy_ev -1092.60321

PM7_Electronic_Energy_ev -4307.10008

PM7_Dipole_Debye 2.56578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 134.36

PM7_COSMO_Volue_cubic_ang 124.94

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.155

PM7_Global_Hardness_ev 4.5775

PM7_Global_Softness_ev 0.2184598580010923

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -1.144375

PM7_Electrophilicity_ev 2.940527826324413

OPENEYE_Name 2-methyl-1-nitroso-propane

SMILES C(C(C)C)N=O

Canonical_SMILES CC(CN=O)C

InChI 1/C4H9NO/c1-4(2)3-5-6/h4H,3H2,1-2H3

InChI_3D 1S/C4H9NO/c1-4(2)3-5-6/h4H,3H2,1-2H3

AuxInfo 1/0/N:2,3,1,4,5,6/E:(1,2)/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;s1;d5;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,-1,0;-1,1,0;-1,0,0;1,0,0;1.5,.866,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;-1.5,0,0;

Duplicates ChEBI17502_t1;ChEBI61143_t1;ChEBI61144_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	SNQJKKSKNGYXET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	1.4088
PSA	29.43
MR	26.08
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.10359
PM7_Total_Energy_ev	-1092.60321
PM7_Electronic_Energy_ev	-4307.10008
PM7_Dipole_Debye	2.56578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	134.36
PM7_COSMO_Volue_cubic_ang	124.94
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.155
PM7_Global_Hardness_ev	4.5775
PM7_Global_Softness_ev	0.2184598580010923
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-1.144375
PM7_Electrophilicity_ev	2.940527826324413
OPENEYE_Name	2-methyl-1-nitroso-propane
SMILES	C(C(C)C)N=O
Canonical_SMILES	CC(CN=O)C
InChI	1/C4H9NO/c1-4(2)3-5-6/h4H,3H2,1-2H3
InChI_3D	1S/C4H9NO/c1-4(2)3-5-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:2,3,1,4,5,6/E:(1,2)/rA:15nCCCCNOHHHHHHHHH/rB:;;s1s2s3;s1;d5;s1;s1;s2;s2;s2;s3;s3;s3;s4;/rC:;-1,-1,0;-1,1,0;-1,0,0;1,0,0;1.5,.866,0;0,-.5,0;0,.5,0;-1.5,-1,0;-.5,-1,0;-1,-1.5,0;-.5,1,0;-1.5,1,0;-1,1.5,0;-1.5,0,0;
Duplicates	ChEBI17502_t1;ChEBI61143_t1;ChEBI61144_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17502_t1.sdf