CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192403 (106024)

Formula C₄H₅NO

MW 83.09

InChIKey HXBPYFMVGFDZFT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 2

Unbranched_Chain 6

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 1.7

logP 0.5082

PSA 29.43

MR 23.1255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.18847

PM7_Total_Energy_ev -1038.67719

PM7_Electronic_Energy_ev -3535.35731

PM7_Dipole_Debye 2.68686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 126.94

PM7_COSMO_Volue_cubic_ang 110.89

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 10.468

PM7_Global_Hardness_ev 5.234

PM7_Global_Softness_ev 0.19105846388995032

PM7_Chemical_Potential_ev -5.412

PM7_Electronigativity_ev 5.412

PM7_Back_Donation_Energy_ev -1.3085

PM7_Electrophilicity_ev 2.798026748184945

OPENEYE_Name 3-isocyanatoprop-1-ene

SMILES C(=NCC=C)=O

Canonical_SMILES C=CCN=C=O

InChI 1/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2

InChI_3D 1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2

AuxInfo 1/0/N:2,3,4,1,5,6/rA:11nCCCCNOHHHHH/rB:;d2;s3;d1s4;d1;s2;s2;s3;s4;s4;/rC:;3,1.7321,0;2,1.7321,0;1.5,.866,0;1,0,0;-1,0,0;3.25,2.1651,0;3.25,1.299,0;1.75,2.1651,0;1.933,.616,0;1.067,1.116,0;

Duplicates ChEBI192403

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.sdf

Formula	C₄H₅NO
MW	83.09
InChIKey	HXBPYFMVGFDZFT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	2
Unbranched_Chain	6
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	1.7
logP	0.5082
PSA	29.43
MR	23.1255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.18847
PM7_Total_Energy_ev	-1038.67719
PM7_Electronic_Energy_ev	-3535.35731
PM7_Dipole_Debye	2.68686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	126.94
PM7_COSMO_Volue_cubic_ang	110.89
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	10.468
PM7_Global_Hardness_ev	5.234
PM7_Global_Softness_ev	0.19105846388995032
PM7_Chemical_Potential_ev	-5.412
PM7_Electronigativity_ev	5.412
PM7_Back_Donation_Energy_ev	-1.3085
PM7_Electrophilicity_ev	2.798026748184945
OPENEYE_Name	3-isocyanatoprop-1-ene
SMILES	C(=NCC=C)=O
Canonical_SMILES	C=CCN=C=O
InChI	1/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
InChI_3D	1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
AuxInfo	1/0/N:2,3,4,1,5,6/rA:11nCCCCNOHHHHH/rB:;d2;s3;d1s4;d1;s2;s2;s3;s4;s4;/rC:;3,1.7321,0;2,1.7321,0;1.5,.866,0;1,0,0;-1,0,0;3.25,2.1651,0;3.25,1.299,0;1.75,2.1651,0;1.933,.616,0;1.067,1.116,0;
Duplicates	ChEBI192403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192403.sdf