CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107263_p0 (7741)

Formula C₂₆H₃₄N₂O

MW 390.57

InChIKey FWHJQUIXVPWMKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.5549

PSA 23.55

MR 128.919

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.35382

PM7_Total_Energy_ev -4320.10752

PM7_Electronic_Energy_ev -36340.26022

PM7_Dipole_Debye 5.95194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.136

PM7_LUMO_Energy_ev 0.042

PM7_COSMO_Area_square_ang 456.15

PM7_COSMO_Volue_cubic_ang 514.08

PM7_Electron_Affinity_ev -0.042

PM7_Ionization_Energy_ev 8.136

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.047

PM7_Electronigativity_ev 4.047

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.0027157006603082

OPENEYE_Name 4-(1-benzyl-4-piperidyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one

SMILES c1ccc(cc1)CN2CCC(CC2)CCCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES O=C(c1ccc(cc1)N1CCCC1)CCCC1CCN(CC1)Cc1ccccc1

InChI 1/C26H34N2O/c29-26(24-11-13-25(14-12-24)28-17-4-5-18-28)10-6-9-22-15-19-27(20-16-22)21-23-7-2-1-3-8-23/h1-3,7-8,11-14,22H,4-6,9-10,15-21H2

InChI_3D 1S/C26H34N2O/c29-26(24-11-13-25(14-12-24)28-17-4-5-18-28)10-6-9-22-15-19-27(20-16-22)21-23-7-2-1-3-8-23/h1-3,7-8,11-14,22H,4-6,9-10,15-21H2

AuxInfo 1/0/N:1,2,3,14,15,26,6,7,25,24,4,5,8,9,16,17,18,19,20,21,23,22,11,10,12,13,28,27,29/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;;;s14;s15;s16;s17;s16s17;s11;s13;s22;s24s25;s12s18s19;s20s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;3.3511,-5.3458,0;1.7213,-4.7509,0;.8675,4.5181,0;-.8675,4.5181,0;3.0064,-6.2901,0;1.3766,-5.6951,0;2.7068,-4.581,0;0,4.0104,0;2.0174,-6.4695,0;3.0497,-3.6417,0;.6731,-8.6847,0;1.6133,-9.0296,0;-.8675,.4975,0;.8675,.4975,0;.7131,-7.6855,0;2.2338,-8.2433,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1.6744,-7.4089,0;0,2.0104,0;4.0347,-3.469,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8434,-5.2588,0;1.4008,-4.3671,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.3285,-6.6725,0;.8838,-5.78,0;.5505,-9.1694,0;.1782,-8.613,0;2.0362,-9.2962,0;1.3926,-9.4782,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2142,-7.7189,0;.6268,-7.193,0;2.618,-7.9233,0;2.592,-8.5922,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;

Duplicates CHEMBL107263_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.sdf

Formula	C₂₆H₃₄N₂O
MW	390.57
InChIKey	FWHJQUIXVPWMKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.5549
PSA	23.55
MR	128.919
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.35382
PM7_Total_Energy_ev	-4320.10752
PM7_Electronic_Energy_ev	-36340.26022
PM7_Dipole_Debye	5.95194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.136
PM7_LUMO_Energy_ev	0.042
PM7_COSMO_Area_square_ang	456.15
PM7_COSMO_Volue_cubic_ang	514.08
PM7_Electron_Affinity_ev	-0.042
PM7_Ionization_Energy_ev	8.136
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.047
PM7_Electronigativity_ev	4.047
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.0027157006603082
OPENEYE_Name	4-(1-benzyl-4-piperidyl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
SMILES	c1ccc(cc1)CN2CCC(CC2)CCCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	O=C(c1ccc(cc1)N1CCCC1)CCCC1CCN(CC1)Cc1ccccc1
InChI	1/C26H34N2O/c29-26(24-11-13-25(14-12-24)28-17-4-5-18-28)10-6-9-22-15-19-27(20-16-22)21-23-7-2-1-3-8-23/h1-3,7-8,11-14,22H,4-6,9-10,15-21H2
InChI_3D	1S/C26H34N2O/c29-26(24-11-13-25(14-12-24)28-17-4-5-18-28)10-6-9-22-15-19-27(20-16-22)21-23-7-2-1-3-8-23/h1-3,7-8,11-14,22H,4-6,9-10,15-21H2
AuxInfo	1/0/N:1,2,3,14,15,26,6,7,25,24,4,5,8,9,16,17,18,19,20,21,23,22,11,10,12,13,28,27,29/E:(2,3)(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;s14;;;s14;s15;s16;s17;s16s17;s11;s13;s22;s24s25;s12s18s19;s20s21s23;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;3.3511,-5.3458,0;1.7213,-4.7509,0;.8675,4.5181,0;-.8675,4.5181,0;3.0064,-6.2901,0;1.3766,-5.6951,0;2.7068,-4.581,0;0,4.0104,0;2.0174,-6.4695,0;3.0497,-3.6417,0;.6731,-8.6847,0;1.6133,-9.0296,0;-.8675,.4975,0;.8675,.4975,0;.7131,-7.6855,0;2.2338,-8.2433,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;2.4077,-2.875,0;1.1236,-1.3417,0;1.7656,-2.1083,0;1.6744,-7.4089,0;0,2.0104,0;4.0347,-3.469,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;3.8434,-5.2588,0;1.4008,-4.3671,0;1.3012,4.2694,0;-1.3012,4.2694,0;3.3285,-6.6725,0;.8838,-5.78,0;.5505,-9.1694,0;.1782,-8.613,0;2.0362,-9.2962,0;1.3926,-9.4782,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.2142,-7.7189,0;.6268,-7.193,0;2.618,-7.9233,0;2.592,-8.5922,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;2.0243,-3.196,0;2.791,-2.554,0;1.5069,-1.0206,0;.7402,-1.6627,0;1.3823,-2.4294,0;2.149,-1.7873,0;
Duplicates	CHEMBL107263_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p0.sdf