CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1894_p0 (415)

Formula C₅H₁₁NO

MW 101.15

InChIKey PJZBKCVVFPTFAW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 0.5758

PSA 29.1

MR 29.1507

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.16501

PM7_Total_Energy_ev -1243.86924

PM7_Electronic_Energy_ev -5293.60571

PM7_Dipole_Debye 4.15454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev 0.574

PM7_COSMO_Area_square_ang 155.52

PM7_COSMO_Volue_cubic_ang 144.01

PM7_Electron_Affinity_ev -0.574

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 9.662

PM7_Global_Hardness_ev 4.831

PM7_Global_Softness_ev 0.206996481059822

PM7_Chemical_Potential_ev -4.257

PM7_Electronigativity_ev 4.257

PM7_Back_Donation_Energy_ev -1.20775

PM7_Electrophilicity_ev 1.875600186296833

OPENEYE_Name 4-(methylamino)butanal

SMILES C(=O)CCCNC

Canonical_SMILES CNCCCC=O

InChI 1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3

InChI_3D 1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3

AuxInfo 1/0/N:2,4,3,5,1,6,7/rA:18nCCCCCNOHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;

Duplicates ChEBI1894_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.sdf

Formula	C₅H₁₁NO
MW	101.15
InChIKey	PJZBKCVVFPTFAW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	0.5758
PSA	29.1
MR	29.1507
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.16501
PM7_Total_Energy_ev	-1243.86924
PM7_Electronic_Energy_ev	-5293.60571
PM7_Dipole_Debye	4.15454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	0.574
PM7_COSMO_Area_square_ang	155.52
PM7_COSMO_Volue_cubic_ang	144.01
PM7_Electron_Affinity_ev	-0.574
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	9.662
PM7_Global_Hardness_ev	4.831
PM7_Global_Softness_ev	0.206996481059822
PM7_Chemical_Potential_ev	-4.257
PM7_Electronigativity_ev	4.257
PM7_Back_Donation_Energy_ev	-1.20775
PM7_Electrophilicity_ev	1.875600186296833
OPENEYE_Name	4-(methylamino)butanal
SMILES	C(=O)CCCNC
Canonical_SMILES	CNCCCC=O
InChI	1/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3
InChI_3D	1S/C5H11NO/c1-6-4-2-3-5-7/h5-6H,2-4H2,1H3
AuxInfo	1/0/N:2,4,3,5,1,6,7/rA:18nCCCCCNOHHHHHHHHHHH/rB:;s1;s3;s4;s2s5;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;/rC:;-3,-3.4641,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-3,-3.9641,0;-3,-2.9641,0;-3.5,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.8971,0;
Duplicates	ChEBI1894_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/ChEBI1894_p0.sdf