CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31581_m2_p7 (9575)

Formula C₁₇H₂₀N

MW 238.35

InChIKey WNKCJOWTKXGERE-ABEQZTJWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

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 4.02

logP 3.1404

PSA 27.64

MR 79.4061

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.90815

PM7_Total_Energy_ev -2537.23874

PM7_Electronic_Energy_ev -18926.06817

PM7_Dipole_Debye 12.34939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.258

PM7_LUMO_Energy_ev -3.77

PM7_COSMO_Area_square_ang 278.76

PM7_COSMO_Volue_cubic_ang 328.54

PM7_Electron_Affinity_ev 3.77

PM7_Ionization_Energy_ev 12.258

PM7_Energy_Gap_ev 8.488

PM7_Global_Hardness_ev 4.244

PM7_Global_Softness_ev 0.235626767200754

PM7_Chemical_Potential_ev -8.014

PM7_Electronigativity_ev 8.014

PM7_Back_Donation_Energy_ev -1.061

PM7_Electrophilicity_ev 7.566469839773799

OPENEYE_Name 2-benzhydrylidenebutylammonium

SMILES c1ccc(cc1)C(=C(CC)C[NH3+])c2ccccc2

Canonical_SMILES CCC(=C(c1ccccc1)c1ccccc1)C[NH3+]

InChI 1/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3/p+1/fC17H20N/h18H/q+1

InChI_3D 1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3/p+1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,17,14,11,12,13,18/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;d13;;s14s15;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;0,2.0104,0;-1.5155,3.8854,0;0,3.0104,0;.866,3.5104,0;.866,5.5104,0;.866,4.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.366,4.5104,0;1.366,4.5104,0;1.9821,3.4434,0;1.4821,2.5774,0;2.8481,2.9434,0;2.3481,2.0774,0;3.0311,2.2604,0;

Duplicates ChEBI31581_m2_p7;ChEBI134963_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.sdf

Formula	C₁₇H₂₀N
MW	238.35
InChIKey	WNKCJOWTKXGERE-ABEQZTJWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
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	4.02
logP	3.1404
PSA	27.64
MR	79.4061
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.90815
PM7_Total_Energy_ev	-2537.23874
PM7_Electronic_Energy_ev	-18926.06817
PM7_Dipole_Debye	12.34939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.258
PM7_LUMO_Energy_ev	-3.77
PM7_COSMO_Area_square_ang	278.76
PM7_COSMO_Volue_cubic_ang	328.54
PM7_Electron_Affinity_ev	3.77
PM7_Ionization_Energy_ev	12.258
PM7_Energy_Gap_ev	8.488
PM7_Global_Hardness_ev	4.244
PM7_Global_Softness_ev	0.235626767200754
PM7_Chemical_Potential_ev	-8.014
PM7_Electronigativity_ev	8.014
PM7_Back_Donation_Energy_ev	-1.061
PM7_Electrophilicity_ev	7.566469839773799
OPENEYE_Name	2-benzhydrylidenebutylammonium
SMILES	c1ccc(cc1)C(=C(CC)C[NH3+])c2ccccc2
Canonical_SMILES	CCC(=C(c1ccccc1)c1ccccc1)C[NH3+]
InChI	1/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3/p+1/fC17H20N/h18H/q+1
InChI_3D	1S/C17H19N/c1-2-14(13-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,2,13,18H2,1H3/p+1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,10,17,14,11,12,13,18/E:(3,4)(5,6,7,8)(9,10,11,12)(15,16)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCN+HHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11s12;d13;;s14s15;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;-3.2566,4.8906,0;-.8675,.4975,0;.8675,.4975,0;-2.392,5.3931,0;-3.2595,3.8906,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,4.8905,0;-2.389,3.388,0;0,2.0104,0;-1.5155,3.8854,0;0,3.0104,0;.866,3.5104,0;.866,5.5104,0;.866,4.5104,0;1.7321,3.0104,0;2.5981,2.5104,0;0,-.5,0;-3.6896,5.1406,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,5.8931,0;-3.6929,3.6412,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.1418,0;-2.3905,2.888,0;.366,5.5104,0;1.366,5.5104,0;.866,6.0104,0;.366,4.5104,0;1.366,4.5104,0;1.9821,3.4434,0;1.4821,2.5774,0;2.8481,2.9434,0;2.3481,2.0774,0;3.0311,2.2604,0;
Duplicates	ChEBI31581_m2_p7;ChEBI134963_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p7.sdf