CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189125_p7 (103372)

Formula C₁₄H₁₆N

MW 198.29

InChIKey BWLUMTFWVZZZND-XHUNAGENNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 3

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 3.43

logP 1.9502

PSA 16.61

MR 64.7614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.23783

PM7_Total_Energy_ev -2114.80936

PM7_Electronic_Energy_ev -13341.43049

PM7_Dipole_Debye 1.22141

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -13.255

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 257.29

PM7_COSMO_Volue_cubic_ang 267.31

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 13.255

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -8.705

PM7_Electronigativity_ev 8.705

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 8.327145604395604

OPENEYE_Name dibenzylammonium

SMILES c1ccc(cc1)C[NH2+]Cc2ccccc2

Canonical_SMILES [NH2+](Cc1ccccc1)Cc1ccccc1

InChI 1/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1/fC14H16N/h15H/q+1

InChI_3D 1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3002,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates ChEBI189125_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.sdf

Formula	C₁₄H₁₆N
MW	198.29
InChIKey	BWLUMTFWVZZZND-XHUNAGENNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	3
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	3.43
logP	1.9502
PSA	16.61
MR	64.7614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.23783
PM7_Total_Energy_ev	-2114.80936
PM7_Electronic_Energy_ev	-13341.43049
PM7_Dipole_Debye	1.22141
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-13.255
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	257.29
PM7_COSMO_Volue_cubic_ang	267.31
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	13.255
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-8.705
PM7_Electronigativity_ev	8.705
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	8.327145604395604
OPENEYE_Name	dibenzylammonium
SMILES	c1ccc(cc1)C[NH2+]Cc2ccccc2
Canonical_SMILES	[NH2+](Cc1ccccc1)Cc1ccccc1
InChI	1/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1/fC14H16N/h15H/q+1
InChI_3D	1S/C14H15N/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,13,14,11,12,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/F:m/E:m/rA:31nCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;/rC:;0,8.0208,0;-.8675,.4975,0;.8675,.4975,0;.8675,7.5233,0;-.8675,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,6.5181,0;-.8675,6.5181,0;0,2.0104,0;0,6.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;0,8.5208,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,7.7739,0;-1.3002,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,6.2694,0;-1.3012,6.2694,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	ChEBI189125_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p7.sdf