CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112124_p0 (13260)

Formula C₂₀H₂₅N

MW 279.42

InChIKey NICAAVHYYGSEJF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.93

logP 4.4367

PSA 3.24

MR 94.241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.71527

PM7_Total_Energy_ev -2980.01173

PM7_Electronic_Energy_ev -22984.15046

PM7_Dipole_Debye 1.93508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.661

PM7_LUMO_Energy_ev 0.299

PM7_COSMO_Area_square_ang 337.54

PM7_COSMO_Volue_cubic_ang 381.6

PM7_Electron_Affinity_ev -0.299

PM7_Ionization_Energy_ev 8.661

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 1.9509777901785714

OPENEYE_Name 4-phenyl-1-(3-phenylpropyl)piperidine

SMILES c1ccc(cc1)C2CCN(CC2)CCCc3ccccc3

Canonical_SMILES c1ccc(cc1)CCCN1CCC(CC1)c1ccccc1

InChI 1/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2

InChI_3D 1S/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2

AuxInfo 1/0/N:2,1,5,6,3,4,19,9,10,18,7,8,13,14,20,15,16,12,11,17,21/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/rA:46nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;s12;s18;s19;s15s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-2.883,0;0,8.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,7.5233,0;-.8675,7.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,6.5181,0;-.8675,6.5181,0;1.1236,-1.3417,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.7354,-3.2663,0;0,8.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,7.7739,0;-1.3002,7.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,6.2694,0;-1.3012,6.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL112124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.sdf

Formula	C₂₀H₂₅N
MW	279.42
InChIKey	NICAAVHYYGSEJF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.93
logP	4.4367
PSA	3.24
MR	94.241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.71527
PM7_Total_Energy_ev	-2980.01173
PM7_Electronic_Energy_ev	-22984.15046
PM7_Dipole_Debye	1.93508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.661
PM7_LUMO_Energy_ev	0.299
PM7_COSMO_Area_square_ang	337.54
PM7_COSMO_Volue_cubic_ang	381.6
PM7_Electron_Affinity_ev	-0.299
PM7_Ionization_Energy_ev	8.661
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	1.9509777901785714
OPENEYE_Name	4-phenyl-1-(3-phenylpropyl)piperidine
SMILES	c1ccc(cc1)C2CCN(CC2)CCCc3ccccc3
Canonical_SMILES	c1ccc(cc1)CCCN1CCC(CC1)c1ccccc1
InChI	1/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2
InChI_3D	1S/C20H25N/c1-3-8-18(9-4-1)10-7-15-21-16-13-20(14-17-21)19-11-5-2-6-12-19/h1-6,8-9,11-12,20H,7,10,13-17H2
AuxInfo	1/0/N:2,1,5,6,3,4,19,9,10,18,7,8,13,14,20,15,16,12,11,17,21/E:(3,4)(5,6)(8,9)(11,12)(13,14)(16,17)/rA:46nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s13;s14;s11s13s14;s12;s18;s19;s15s16s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;/rC:2.4144,-2.883,0;0,8.0208,0;1.4298,-3.0585,0;2.76,-1.9446,0;.8675,7.5233,0;-.8675,7.5233,0;.7845,-2.2879,0;2.1146,-1.1739,0;.8675,6.5181,0;-.8675,6.5181,0;1.1236,-1.3417,0;0,6.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,5.0104,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;2.7354,-3.2663,0;0,8.5208,0;1.2591,-3.5285,0;3.2526,-1.8589,0;1.3001,7.7739,0;-1.3002,7.7739,0;.2922,-2.3757,0;2.2875,-.7048,0;1.3012,6.2694,0;-1.3012,6.2694,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,5.0104,0;-.5,5.0104,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL112124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112124_p0.sdf