CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195395_s0 (108498)

Formula C₆H₁₄N

MW 100.18

InChIKey TYDMZADCGUWTCH-RHIXBVLJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 0.4169

PSA 27.64

MR 32.8071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 127.52385

PM7_Total_Energy_ev -1106.1977

PM7_Electronic_Energy_ev -5846.14677

PM7_Dipole_Debye 6.30923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.366

PM7_LUMO_Energy_ev -3.651

PM7_COSMO_Area_square_ang 149.1

PM7_COSMO_Volue_cubic_ang 149.09

PM7_Electron_Affinity_ev 3.651

PM7_Ionization_Energy_ev 15.366

PM7_Energy_Gap_ev 11.715

PM7_Global_Hardness_ev 5.8575

PM7_Global_Softness_ev 0.17072129748186085

PM7_Chemical_Potential_ev -9.5085

PM7_Electronigativity_ev 9.5085

PM7_Back_Donation_Energy_ev -1.464375

PM7_Electrophilicity_ev 7.717590460947503

OPENEYE_Name [(1~{S},2~{R})-2-methylcyclopentyl]ammonium

SMILES C1CC(C(C1)[NH3+])C

Canonical_SMILES [NH3+][C@H]1CCC[C@H]1C

InChI 1/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/fC6H14N/h7H/q+1

InChI_3D 1S/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/t5-,6+/m1/s1

AuxInfo 1/1/N:6,1,2,3,4,5,7/F:m/rA:21cCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.6745,2.8406,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.3036,3.1759,0;-2.0099,3.2114,0;-2.0453,2.5052,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;

Duplicates ChEBI195395_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.sdf

Formula	C₆H₁₄N
MW	100.18
InChIKey	TYDMZADCGUWTCH-RHIXBVLJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	0.4169
PSA	27.64
MR	32.8071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	127.52385
PM7_Total_Energy_ev	-1106.1977
PM7_Electronic_Energy_ev	-5846.14677
PM7_Dipole_Debye	6.30923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.366
PM7_LUMO_Energy_ev	-3.651
PM7_COSMO_Area_square_ang	149.1
PM7_COSMO_Volue_cubic_ang	149.09
PM7_Electron_Affinity_ev	3.651
PM7_Ionization_Energy_ev	15.366
PM7_Energy_Gap_ev	11.715
PM7_Global_Hardness_ev	5.8575
PM7_Global_Softness_ev	0.17072129748186085
PM7_Chemical_Potential_ev	-9.5085
PM7_Electronigativity_ev	9.5085
PM7_Back_Donation_Energy_ev	-1.464375
PM7_Electrophilicity_ev	7.717590460947503
OPENEYE_Name	[(1~{S},2~{R})-2-methylcyclopentyl]ammonium
SMILES	C1CC(C(C1)[NH3+])C
Canonical_SMILES	[NH3+][C@H]1CCC[C@H]1C
InChI	1/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/fC6H14N/h7H/q+1
InChI_3D	1S/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/t5-,6+/m1/s1
AuxInfo	1/1/N:6,1,2,3,4,5,7/F:m/rA:21cCCCCCCN+HHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s1;s1;s2;s2;s3;s3;s4;s5;s6;s6;s6;s7;s7;s7;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;-1.6745,2.8406,0;-2.9071,.2411,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.1665,1.9145,0;-1.5585,1.3846,0;-1.3036,3.1759,0;-2.0099,3.2114,0;-2.0453,2.5052,0;-3.1101,.698,0;-2.704,-.2158,0;-3.364,.038,0;
Duplicates	ChEBI195395_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195395_s0.sdf