CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38792_p7 (12481)

Formula C₇H₁₆N

MW 114.21

InChIKey QXNDZONIWRINJR-GGMUOWPHNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.0831

PSA 16.61

MR 41.3284

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.53069

PM7_Total_Energy_ev -1255.83564

PM7_Electronic_Energy_ev -7173.8283

PM7_Dipole_Debye 5.4277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.091

PM7_LUMO_Energy_ev -3.687

PM7_COSMO_Area_square_ang 160.16

PM7_COSMO_Volue_cubic_ang 166.18

PM7_Electron_Affinity_ev 3.687

PM7_Ionization_Energy_ev 15.091

PM7_Energy_Gap_ev 11.404

PM7_Global_Hardness_ev 5.702

PM7_Global_Softness_ev 0.175377060680463

PM7_Chemical_Potential_ev -9.389

PM7_Electronigativity_ev 9.389

PM7_Back_Donation_Energy_ev -1.4255

PM7_Electrophilicity_ev 7.730035163100666

OPENEYE_Name azocan-1-ium

SMILES C1CCC[NH2+]CCC1

Canonical_SMILES C1CCCC[NH2+]CC1

InChI 1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2/p+1/fC7H16N/h8H/q+1

InChI_3D 1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.0151,2.4262,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;.8857,2.9092,0;1.4481,2.6762,0;

Duplicates ChEBI38792_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.sdf

Formula	C₇H₁₆N
MW	114.21
InChIKey	QXNDZONIWRINJR-GGMUOWPHNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.0831
PSA	16.61
MR	41.3284
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.53069
PM7_Total_Energy_ev	-1255.83564
PM7_Electronic_Energy_ev	-7173.8283
PM7_Dipole_Debye	5.4277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.091
PM7_LUMO_Energy_ev	-3.687
PM7_COSMO_Area_square_ang	160.16
PM7_COSMO_Volue_cubic_ang	166.18
PM7_Electron_Affinity_ev	3.687
PM7_Ionization_Energy_ev	15.091
PM7_Energy_Gap_ev	11.404
PM7_Global_Hardness_ev	5.702
PM7_Global_Softness_ev	0.175377060680463
PM7_Chemical_Potential_ev	-9.389
PM7_Electronigativity_ev	9.389
PM7_Back_Donation_Energy_ev	-1.4255
PM7_Electrophilicity_ev	7.730035163100666
OPENEYE_Name	azocan-1-ium
SMILES	C1CCC[NH2+]CCC1
Canonical_SMILES	C1CCCC[NH2+]CC1
InChI	1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2/p+1/fC7H16N/h8H/q+1
InChI_3D	1S/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:24nCCCCCCCN+HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;-.7107,.7106,0;1.005,0,0;-.7057,1.7156,0;1.7156,.7157,0;.0101,2.4262,0;1.7259,1.7156,0;1.0151,2.4262,0;.1294,-.483,0;-.433,-.25,0;-.9614,.278,0;-1.1932,.8416,0;1.4386,-.249,0;.8762,-.4831,0;-1.1892,1.5884,0;-.9539,2.1496,0;2.1993,.8424,0;1.9651,.2824,0;-.4223,2.6773,0;.1401,2.909,0;1.9773,2.1478,0;2.208,1.5829,0;.8857,2.9092,0;1.4481,2.6762,0;
Duplicates	ChEBI38792_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38792_p7.sdf