CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107263_p7 (7742)

Formula C₂₆H₃₅N₂O

MW 391.58

InChIKey FWHJQUIXVPWMKW-GYSDQUIKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.76

logP 5.7691

PSA 24.75

MR 129.881

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.6102

PM7_Total_Energy_ev -4327.74613

PM7_Electronic_Energy_ev -36806.55342

PM7_Dipole_Debye 19.63631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -3.759

PM7_COSMO_Area_square_ang 457.06

PM7_COSMO_Volue_cubic_ang 518.38

PM7_Electron_Affinity_ev 3.759

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 5.754

PM7_Global_Hardness_ev 2.877

PM7_Global_Softness_ev 0.3475842891901286

PM7_Chemical_Potential_ev -6.636

PM7_Electronigativity_ev 6.636

PM7_Back_Donation_Energy_ev -0.71925

PM7_Electrophilicity_ev 7.653197080291971

OPENEYE_Name 4-(1-benzylpiperidin-1-ium-4-yl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)CCCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES O=C(c1ccc(cc1)N1CCCC1)CCC[C@@H]1CC[N@H+](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/p+1/fC26H35N2O/h27H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.3511,-5.3458,0;1.7213,-4.7509,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.0064,-6.2901,0;1.3766,-5.6951,0;2.7068,-4.581,0;-1.7718,4.1135,0;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;;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.8434,-5.2588,0;1.4008,-4.3671,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;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;.3221,2.3928,0;

Duplicates CHEMBL107263_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.sdf

Formula	C₂₆H₃₅N₂O
MW	391.58
InChIKey	FWHJQUIXVPWMKW-GYSDQUIKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.76
logP	5.7691
PSA	24.75
MR	129.881
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.6102
PM7_Total_Energy_ev	-4327.74613
PM7_Electronic_Energy_ev	-36806.55342
PM7_Dipole_Debye	19.63631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-3.759
PM7_COSMO_Area_square_ang	457.06
PM7_COSMO_Volue_cubic_ang	518.38
PM7_Electron_Affinity_ev	3.759
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	5.754
PM7_Global_Hardness_ev	2.877
PM7_Global_Softness_ev	0.3475842891901286
PM7_Chemical_Potential_ev	-6.636
PM7_Electronigativity_ev	6.636
PM7_Back_Donation_Energy_ev	-0.71925
PM7_Electrophilicity_ev	7.653197080291971
OPENEYE_Name	4-(1-benzylpiperidin-1-ium-4-yl)-1-(4-pyrrolidin-1-ylphenyl)butan-1-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)CCCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	O=C(c1ccc(cc1)N1CCCC1)CCC[C@@H]1CC[N@H+](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/p+1/fC26H35N2O/h27H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;3.3511,-5.3458,0;1.7213,-4.7509,0;-1.4355,5.0607,0;-2.7624,3.9429,0;3.0064,-6.2901,0;1.3766,-5.6951,0;2.7068,-4.581,0;-1.7718,4.1135,0;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;;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;3.8434,-5.2588,0;1.4008,-4.3671,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;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;.3221,2.3928,0;
Duplicates	CHEMBL107263_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107263_p7.sdf