CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184042_s0_p0 (98776)

Formula C₆H₁₄N₂O

MW 130.19

InChIKey YTIHIRCOUAPRCS-FSHFIPFONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP 1.3898

PSA 69.11

MR 36.5708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.10107

PM7_Total_Energy_ev -1594.65433

PM7_Electronic_Energy_ev -8013.85317

PM7_Dipole_Debye 3.09566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.16

PM7_LUMO_Energy_ev 1.297

PM7_COSMO_Area_square_ang 183.24

PM7_COSMO_Volue_cubic_ang 179.85

PM7_Electron_Affinity_ev -1.297

PM7_Ionization_Energy_ev 10.16

PM7_Energy_Gap_ev 11.457

PM7_Global_Hardness_ev 5.7285

PM7_Global_Softness_ev 0.17456576765296325

PM7_Chemical_Potential_ev -4.4315

PM7_Electronigativity_ev 4.4315

PM7_Back_Donation_Energy_ev -1.432125

PM7_Electrophilicity_ev 1.714078052718862

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

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

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

InChI 1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/f/h8H2

InChI_3D 1S/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:23cCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s1;s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-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;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;

Duplicates ChEBI184042_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.sdf

Formula	C₆H₁₄N₂O
MW	130.19
InChIKey	YTIHIRCOUAPRCS-FSHFIPFONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	1.3898
PSA	69.11
MR	36.5708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.10107
PM7_Total_Energy_ev	-1594.65433
PM7_Electronic_Energy_ev	-8013.85317
PM7_Dipole_Debye	3.09566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.16
PM7_LUMO_Energy_ev	1.297
PM7_COSMO_Area_square_ang	183.24
PM7_COSMO_Volue_cubic_ang	179.85
PM7_Electron_Affinity_ev	-1.297
PM7_Ionization_Energy_ev	10.16
PM7_Energy_Gap_ev	11.457
PM7_Global_Hardness_ev	5.7285
PM7_Global_Softness_ev	0.17456576765296325
PM7_Chemical_Potential_ev	-4.4315
PM7_Electronigativity_ev	4.4315
PM7_Back_Donation_Energy_ev	-1.432125
PM7_Electrophilicity_ev	1.714078052718862
OPENEYE_Name	(2~{S})-2-aminohexanamide
SMILES	C(=O)(C(CCCC)N)N
Canonical_SMILES	CCCC[C@@H](C(=O)N)N
InChI	1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/f/h8H2
InChI_3D	1S/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,8,7,9/F:m/rA:23cCCCCCCNNOHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s5;s1;s6;d1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;-.5,-.866,0;-.5,.866,0;.366,-1.366,0;1,0,0;-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;-.25,1.299,0;-1,.866,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	ChEBI184042_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184042_s0_p0.sdf