CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03241_p0 (3518)

Formula C₆H₁₃NO

MW 115.17

InChIKey TZJGKUCHNFFHGN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

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 1.07

logP 1.4031

PSA 43.09

MR 33.8634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.85354

PM7_Total_Energy_ev -1394.07125

PM7_Electronic_Energy_ev -6555.50402

PM7_Dipole_Debye 2.68032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.772

PM7_LUMO_Energy_ev 0.182

PM7_COSMO_Area_square_ang 171.76

PM7_COSMO_Volue_cubic_ang 166.09

PM7_Electron_Affinity_ev -0.182

PM7_Ionization_Energy_ev 9.772

PM7_Energy_Gap_ev 9.954

PM7_Global_Hardness_ev 4.977

PM7_Global_Softness_ev 0.20092425155716295

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -1.24425

PM7_Electrophilicity_ev 2.3098277074542897

OPENEYE_Name (2~{S})-2-aminohexanal

SMILES C(=O)C(CCCC)N

Canonical_SMILES CCCC[C@@H](C=O)N

InChI 1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3

InChI_3D 1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1

AuxInfo 1/0/N:2,3,4,5,1,6,7,8/rA:21cCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;

Duplicates DB03241_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.sdf

Formula	C₆H₁₃NO
MW	115.17
InChIKey	TZJGKUCHNFFHGN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
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	1.07
logP	1.4031
PSA	43.09
MR	33.8634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.85354
PM7_Total_Energy_ev	-1394.07125
PM7_Electronic_Energy_ev	-6555.50402
PM7_Dipole_Debye	2.68032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.772
PM7_LUMO_Energy_ev	0.182
PM7_COSMO_Area_square_ang	171.76
PM7_COSMO_Volue_cubic_ang	166.09
PM7_Electron_Affinity_ev	-0.182
PM7_Ionization_Energy_ev	9.772
PM7_Energy_Gap_ev	9.954
PM7_Global_Hardness_ev	4.977
PM7_Global_Softness_ev	0.20092425155716295
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-1.24425
PM7_Electrophilicity_ev	2.3098277074542897
OPENEYE_Name	(2~{S})-2-aminohexanal
SMILES	C(=O)C(CCCC)N
Canonical_SMILES	CCCC[C@@H](C=O)N
InChI	1/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3
InChI_3D	1S/C6H13NO/c1-2-3-4-6(7)5-8/h5-6H,2-4,7H2,1H3/t6-/m0/s1
AuxInfo	1/0/N:2,3,4,5,1,6,7,8/rA:21cCCCCCCNOHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-.25,.433,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	DB03241_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03241_p0.sdf