CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188299_p0 (102649)

Formula C₁₆H₁₉NO

MW 241.33

InChIKey AGSLYHYWLYGAOU-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 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.4029

PSA 21.26

MR 74.2027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.81453

PM7_Total_Energy_ev -2702.14638

PM7_Electronic_Energy_ev -18716.38183

PM7_Dipole_Debye 1.24214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev 0.08

PM7_COSMO_Area_square_ang 297.49

PM7_COSMO_Volue_cubic_ang 322.2

PM7_Electron_Affinity_ev -0.08

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 9.234

PM7_Global_Hardness_ev 4.617

PM7_Global_Softness_ev 0.21659085986571366

PM7_Chemical_Potential_ev -4.537

PM7_Electronigativity_ev 4.537

PM7_Back_Donation_Energy_ev -1.15425

PM7_Electrophilicity_ev 2.2291930907515702

OPENEYE_Name 2-benzhydryloxy-~{N}-methyl-ethanamine

SMILES c1ccc(cc1)C(c2ccccc2)OCCNC

Canonical_SMILES CNCCOC(c1ccccc1)c1ccccc1

InChI 1/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

InChI_3D 1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,14,15,11,12,16,17,18/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s12;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;0,2.0104,0;0,4.0104,0;3.866,1.5104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;3,2.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;3.616,1.0774,0;4.116,1.9434,0;4.299,1.2604,0;3.5,3.0104,0;3,3.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;2.567,1.7604,0;

Duplicates ChEBI188299_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.sdf

Formula	C₁₆H₁₉NO
MW	241.33
InChIKey	AGSLYHYWLYGAOU-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	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.4029
PSA	21.26
MR	74.2027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.81453
PM7_Total_Energy_ev	-2702.14638
PM7_Electronic_Energy_ev	-18716.38183
PM7_Dipole_Debye	1.24214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	0.08
PM7_COSMO_Area_square_ang	297.49
PM7_COSMO_Volue_cubic_ang	322.2
PM7_Electron_Affinity_ev	-0.08
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	9.234
PM7_Global_Hardness_ev	4.617
PM7_Global_Softness_ev	0.21659085986571366
PM7_Chemical_Potential_ev	-4.537
PM7_Electronigativity_ev	4.537
PM7_Back_Donation_Energy_ev	-1.15425
PM7_Electrophilicity_ev	2.2291930907515702
OPENEYE_Name	2-benzhydryloxy-~{N}-methyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccccc2)OCCNC
Canonical_SMILES	CNCCOC(c1ccccc1)c1ccccc1
InChI	1/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
InChI_3D	1S/C16H19NO/c1-17-12-13-18-16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,14,15,11,12,16,17,18/E:(2,3)(4,5,6,7)(8,9,10,11)(14,15)/rA:37nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s11s12;s13s14;s15s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s17;/rC:;0,6.0208,0;-.8675,.4975,0;.8675,.4975,0;-.8675,5.5233,0;.8675,5.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,4.5181,0;.8675,4.5181,0;0,2.0104,0;0,4.0104,0;3.866,1.5104,0;3,3.0104,0;2,3.0104,0;0,3.0104,0;3,2.0104,0;1,3.0104,0;0,-.5,0;0,6.5208,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3002,5.7739,0;1.3001,5.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,4.2694,0;1.3012,4.2694,0;3.616,1.0774,0;4.116,1.9434,0;4.299,1.2604,0;3.5,3.0104,0;3,3.5104,0;2,3.5104,0;2,2.5104,0;-.5,3.0104,0;2.567,1.7604,0;
Duplicates	ChEBI188299_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188299_p0.sdf