CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17769_p0 (6616)

Formula C₄H₉NO

MW 87.12

InChIKey DZQLQEYLEYWJIB-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 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.37

logP 0.6245

PSA 43.09

MR 24.2494

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.55345

PM7_Total_Energy_ev -1094.18487

PM7_Electronic_Energy_ev -4243.58207

PM7_Dipole_Debye 2.30097

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.732

PM7_LUMO_Energy_ev 0.45

PM7_COSMO_Area_square_ang 134.78

PM7_COSMO_Volue_cubic_ang 122.16

PM7_Electron_Affinity_ev -0.45

PM7_Ionization_Energy_ev 9.732

PM7_Energy_Gap_ev 10.182

PM7_Global_Hardness_ev 5.091

PM7_Global_Softness_ev 0.19642506383814576

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -1.27275

PM7_Electrophilicity_ev 2.115388037713612

OPENEYE_Name 4-aminobutanal

SMILES C(=O)CCCN

Canonical_SMILES NCCCC=O

InChI 1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

InChI_3D 1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2

AuxInfo 1/0/N:3,2,4,1,5,6/rA:15nCCCCNOHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.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;-2.5,-3.4641,0;

Duplicates ChEBI17769_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.sdf

Formula	C₄H₉NO
MW	87.12
InChIKey	DZQLQEYLEYWJIB-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	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.37
logP	0.6245
PSA	43.09
MR	24.2494
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.55345
PM7_Total_Energy_ev	-1094.18487
PM7_Electronic_Energy_ev	-4243.58207
PM7_Dipole_Debye	2.30097
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.732
PM7_LUMO_Energy_ev	0.45
PM7_COSMO_Area_square_ang	134.78
PM7_COSMO_Volue_cubic_ang	122.16
PM7_Electron_Affinity_ev	-0.45
PM7_Ionization_Energy_ev	9.732
PM7_Energy_Gap_ev	10.182
PM7_Global_Hardness_ev	5.091
PM7_Global_Softness_ev	0.19642506383814576
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-1.27275
PM7_Electrophilicity_ev	2.115388037713612
OPENEYE_Name	4-aminobutanal
SMILES	C(=O)CCCN
Canonical_SMILES	NCCCC=O
InChI	1/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
InChI_3D	1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2
AuxInfo	1/0/N:3,2,4,1,5,6/rA:15nCCCCNOHHHHHHHHH/rB:s1;s2;s3;s4;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;1,0,0;-.25,.433,0;-.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;-2.5,-3.4641,0;
Duplicates	ChEBI17769_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17769_p0.sdf