CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31581_m2_p0 (9574)

Formula C₁₇H₁₉N

MW 237.34

InChIKey WNKCJOWTKXGERE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.5575

PSA 26.02

MR 78.1484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 46.16146

PM7_Total_Energy_ev -2530.16334

PM7_Electronic_Energy_ev -18521.98715

PM7_Dipole_Debye 1.91814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 280.76

PM7_COSMO_Volue_cubic_ang 325.47

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 9.496

PM7_Global_Hardness_ev 4.748

PM7_Global_Softness_ev 0.21061499578770007

PM7_Chemical_Potential_ev -4.633

PM7_Electronigativity_ev 4.633

PM7_Back_Donation_Energy_ev -1.187

PM7_Electrophilicity_ev 2.260392691659646

OPENEYE_Name 2-benzhydrylidenebutan-1-amine

SMILES c1ccc(cc1)C(=C(CC)CN)c2ccccc2

Canonical_SMILES CCC(=C(c1ccccc1)c1ccccc1)CN

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

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

AuxInfo 1/0/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)/rA:37nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;3.0311,2.7604,0;2.5981,2.0104,0;

Duplicates ChEBI31581_m2_p0;ChEBI134963_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.sdf

Formula	C₁₇H₁₉N
MW	237.34
InChIKey	WNKCJOWTKXGERE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.5575
PSA	26.02
MR	78.1484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	46.16146
PM7_Total_Energy_ev	-2530.16334
PM7_Electronic_Energy_ev	-18521.98715
PM7_Dipole_Debye	1.91814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	280.76
PM7_COSMO_Volue_cubic_ang	325.47
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	9.496
PM7_Global_Hardness_ev	4.748
PM7_Global_Softness_ev	0.21061499578770007
PM7_Chemical_Potential_ev	-4.633
PM7_Electronigativity_ev	4.633
PM7_Back_Donation_Energy_ev	-1.187
PM7_Electrophilicity_ev	2.260392691659646
OPENEYE_Name	2-benzhydrylidenebutan-1-amine
SMILES	c1ccc(cc1)C(=C(CC)CN)c2ccccc2
Canonical_SMILES	CCC(=C(c1ccccc1)c1ccccc1)CN
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
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
AuxInfo	1/0/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)/rA:37nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHH/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;/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;3.0311,2.7604,0;2.5981,2.0104,0;
Duplicates	ChEBI31581_m2_p0;ChEBI134963_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31581_m2_p0.sdf