CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104088_p0 (4223)

Formula C₁₇H₂₁N

MW 239.36

InChIKey YMVIIWYVJUTVGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 3

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 3.86

logP 4.0634

PSA 26.02

MR 77.9894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.53351

PM7_Total_Energy_ev -2557.80112

PM7_Electronic_Energy_ev -17457.54259

PM7_Dipole_Debye 1.88422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 311.24

PM7_COSMO_Volue_cubic_ang 331.96

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 2.144209389794845

OPENEYE_Name 2-[4-(3-phenylpropyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCCc2ccc(cc2)CCN

Canonical_SMILES NCCc1ccc(cc1)CCCc1ccccc1

InChI 1/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2

InChI_3D 1S/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2

AuxInfo 1/0/N:1,2,3,16,4,5,13,14,6,7,8,9,15,17,10,11,12,18/E:(2,3)(5,6)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12;s13s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,4.0104,0;0,10.0208,0;0,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,9.0208,0;.5,9.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;-.433,11.2708,0;.433,11.2708,0;

Duplicates CHEMBL104088_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.sdf

Formula	C₁₇H₂₁N
MW	239.36
InChIKey	YMVIIWYVJUTVGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	3
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	3.86
logP	4.0634
PSA	26.02
MR	77.9894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.53351
PM7_Total_Energy_ev	-2557.80112
PM7_Electronic_Energy_ev	-17457.54259
PM7_Dipole_Debye	1.88422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	311.24
PM7_COSMO_Volue_cubic_ang	331.96
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	2.144209389794845
OPENEYE_Name	2-[4-(3-phenylpropyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCCc2ccc(cc2)CCN
Canonical_SMILES	NCCc1ccc(cc1)CCCc1ccccc1
InChI	1/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2
InChI_3D	1S/C17H21N/c18-14-13-17-11-9-16(10-12-17)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-12H,4,7-8,13-14,18H2
AuxInfo	1/0/N:1,2,3,16,4,5,13,14,6,7,8,9,15,17,10,11,12,18/E:(2,3)(5,6)(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;s11;s12;s13s14;s15;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,6.5079,0;.8675,6.5079,0;-.8675,7.5131,0;.8675,7.5131,0;0,2.0104,0;0,6.0104,0;0,8.0208,0;0,3.0104,0;0,5.0104,0;0,9.0208,0;0,4.0104,0;0,10.0208,0;0,11.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3001,6.2573,0;1.3001,6.2573,0;-1.3012,7.7618,0;1.3012,7.7618,0;-.5,3.0104,0;.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;-.5,9.0208,0;.5,9.0208,0;-.5,4.0104,0;.5,4.0104,0;-.5,10.0208,0;.5,10.0208,0;-.433,11.2708,0;.433,11.2708,0;
Duplicates	CHEMBL104088_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104088_p0.sdf