CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189125_p0 (103371)

Formula C₁₄H₁₅N

MW 197.28

InChIKey BWLUMTFWVZZZND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.3673

PSA 12.03

MR 63.5037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.15513

PM7_Total_Energy_ev -2107.48038

PM7_Electronic_Energy_ev -12986.34641

PM7_Dipole_Debye 1.55796

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.151

PM7_LUMO_Energy_ev 0.14

PM7_COSMO_Area_square_ang 254.61

PM7_COSMO_Volue_cubic_ang 264.69

PM7_Electron_Affinity_ev -0.14

PM7_Ionization_Energy_ev 9.151

PM7_Energy_Gap_ev 9.291

PM7_Global_Hardness_ev 4.6455

PM7_Global_Softness_ev 0.2152620815843289

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.161375

PM7_Electrophilicity_ev 2.1848595683995264

OPENEYE_Name ~{N}-benzyl-1-phenyl-methanamine

SMILES c1ccc(cc1)CNCc2ccccc2

Canonical_SMILES N(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

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

AuxInfo 1/0/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)/rA:30nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;0,4.0104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.433,4.2604,0;

Duplicates ChEBI189125_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.sdf

Formula	C₁₄H₁₅N
MW	197.28
InChIKey	BWLUMTFWVZZZND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.3673
PSA	12.03
MR	63.5037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.15513
PM7_Total_Energy_ev	-2107.48038
PM7_Electronic_Energy_ev	-12986.34641
PM7_Dipole_Debye	1.55796
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.151
PM7_LUMO_Energy_ev	0.14
PM7_COSMO_Area_square_ang	254.61
PM7_COSMO_Volue_cubic_ang	264.69
PM7_Electron_Affinity_ev	-0.14
PM7_Ionization_Energy_ev	9.151
PM7_Energy_Gap_ev	9.291
PM7_Global_Hardness_ev	4.6455
PM7_Global_Softness_ev	0.2152620815843289
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.161375
PM7_Electrophilicity_ev	2.1848595683995264
OPENEYE_Name	~{N}-benzyl-1-phenyl-methanamine
SMILES	c1ccc(cc1)CNCc2ccccc2
Canonical_SMILES	N(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
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
AuxInfo	1/0/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)/rA:30nCCCCCCCCCCCCCCNHHHHHHHHHHHHHHH/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;/rC:;-3.4731,6.0156,0;-.8675,.4975,0;.8675,.4975,0;-2.6085,6.5181,0;-3.476,5.0156,0;-.8675,1.5027,0;.8675,1.5027,0;-1.738,6.0155,0;-2.6055,4.513,0;0,2.0104,0;-1.7321,5.0104,0;0,3.0104,0;-.866,4.5104,0;0,4.0104,0;0,-.5,0;-3.9061,6.2656,0;-1.3001,.2469,0;1.3001,.2469,0;-2.6092,7.0181,0;-3.9094,4.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3057,6.2668,0;-2.607,4.013,0;-.5,3.0104,0;.5,3.0104,0;-.616,4.9434,0;-1.116,4.0774,0;.433,4.2604,0;
Duplicates	ChEBI189125_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189125_p0.sdf