CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106582_p7 (6956)

Formula C₂₆H₃₅N₂O₂

MW 407.57

InChIKey QIYSGMVMTHKIMP-MDOIVJNENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.3876

PSA 33.98

MR 131.566

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.79422

PM7_Total_Energy_ev -4622.73582

PM7_Electronic_Energy_ev -39699.72285

PM7_Dipole_Debye 15.53236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev -3.716

PM7_COSMO_Area_square_ang 466.48

PM7_COSMO_Volue_cubic_ang 528.95

PM7_Electron_Affinity_ev 3.716

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 5.954

PM7_Global_Hardness_ev 2.977

PM7_Global_Softness_ev 0.3359086328518643

PM7_Chemical_Potential_ev -6.693

PM7_Electronigativity_ev 6.693

PM7_Back_Donation_Energy_ev -0.74425

PM7_Electrophilicity_ev 7.523723379240846

OPENEYE_Name 3-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one

SMILES c1cc(cc(c1)OC)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4

Canonical_SMILES COc1cccc(c1)C[N@@H+]1CC[C@H](CC1)CCC(=O)c1ccc(cc1)N1CCCC1

InChI 1/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3/p+1/fC26H35N2O2/h27H/q+1

InChI_3D 1S/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3/p+1

AuxInfo 1/1/N:23,14,15,1,4,7,26,2,3,5,6,25,16,17,18,19,20,21,8,24,22,10,9,11,12,13,28,27,29,30/E:(2,3)(8,9)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;;;s14;s15;s16;s17;s16s17;;s10;s13;s22s25;s11s18s19;s20s21s24;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-2.074,5.822,0;2.709,-4.5792,0;1.0792,-3.9842,0;-1.433,5.0544,0;2.3643,-5.5234,0;.7345,-4.9284,0;-3.0638,5.647,0;-2.7616,3.9385,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;-3.4127,4.7043,0;2.4077,-2.875,0;.031,-7.918,0;.9712,-8.2629,0;-.8675,.4975,0;.8675,.4975,0;.071,-6.9189,0;1.5917,-7.4767,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0406,5.2959,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-4.3974,4.5301,0;-1.9025,6.2917,0;3.2014,-4.4921,0;.7588,-3.6004,0;-.9406,5.1415,0;2.6865,-5.9058,0;.2418,-5.0133,0;-3.3843,6.0308,0;-2.931,3.468,0;-.0916,-8.4027,0;-.4638,-7.8463,0;1.3942,-8.5296,0;.7506,-8.7116,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4279,-6.9522,0;-.0153,-6.4264,0;1.9759,-7.1566,0;1.9499,-7.8255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.6577,5.6175,0;-5.4234,4.9743,0;-5.3622,5.6787,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;

Duplicates CHEMBL106582_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.sdf

Formula	C₂₆H₃₅N₂O₂
MW	407.57
InChIKey	QIYSGMVMTHKIMP-MDOIVJNENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.3876
PSA	33.98
MR	131.566
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.79422
PM7_Total_Energy_ev	-4622.73582
PM7_Electronic_Energy_ev	-39699.72285
PM7_Dipole_Debye	15.53236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	-3.716
PM7_COSMO_Area_square_ang	466.48
PM7_COSMO_Volue_cubic_ang	528.95
PM7_Electron_Affinity_ev	3.716
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	5.954
PM7_Global_Hardness_ev	2.977
PM7_Global_Softness_ev	0.3359086328518643
PM7_Chemical_Potential_ev	-6.693
PM7_Electronigativity_ev	6.693
PM7_Back_Donation_Energy_ev	-0.74425
PM7_Electrophilicity_ev	7.523723379240846
OPENEYE_Name	3-[1-[(3-methoxyphenyl)methyl]piperidin-1-ium-4-yl]-1-(4-pyrrolidin-1-ylphenyl)propan-1-one
SMILES	c1cc(cc(c1)OC)C[NH+]2CCC(CC2)CCC(=O)c3ccc(cc3)N4CCCC4
Canonical_SMILES	COc1cccc(c1)C[N@@H+]1CC[C@H](CC1)CCC(=O)c1ccc(cc1)N1CCCC1
InChI	1/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3/p+1/fC26H35N2O2/h27H/q+1
InChI_3D	1S/C26H34N2O2/c1-30-25-6-4-5-22(19-25)20-27-17-13-21(14-18-27)7-12-26(29)23-8-10-24(11-9-23)28-15-2-3-16-28/h4-6,8-11,19,21H,2-3,7,12-18,20H2,1H3/p+1
AuxInfo	1/1/N:23,14,15,1,4,7,26,2,3,5,6,25,16,17,18,19,20,21,8,24,22,10,9,11,12,13,28,27,29,30/E:(2,3)(8,9)(10,11)(13,14)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;s14;;;s14;s15;s16;s17;s16s17;;s10;s13;s22s25;s11s18s19;s20s21s24;d13;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:-2.074,5.822,0;2.709,-4.5792,0;1.0792,-3.9842,0;-1.433,5.0544,0;2.3643,-5.5234,0;.7345,-4.9284,0;-3.0638,5.647,0;-2.7616,3.9385,0;2.0647,-3.8144,0;-1.7718,4.1135,0;1.3753,-5.7029,0;-3.4127,4.7043,0;2.4077,-2.875,0;.031,-7.918,0;.9712,-8.2629,0;-.8675,.4975,0;.8675,.4975,0;.071,-6.9189,0;1.5917,-7.4767,0;-.8675,1.5027,0;.8675,1.5027,0;;-5.0406,5.2959,0;-1.1275,3.3488,0;1.7656,-2.1083,0;1.1236,-1.3417,0;1.0324,-6.6422,0;0,2.0104,0;3.3926,-2.7023,0;-4.3974,4.5301,0;-1.9025,6.2917,0;3.2014,-4.4921,0;.7588,-3.6004,0;-.9406,5.1415,0;2.6865,-5.9058,0;.2418,-5.0133,0;-3.3843,6.0308,0;-2.931,3.468,0;-.0916,-8.4027,0;-.4638,-7.8463,0;1.3942,-8.5296,0;.7506,-8.7116,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.4279,-6.9522,0;-.0153,-6.4264,0;1.9759,-7.1566,0;1.9499,-7.8255,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-4.6577,5.6175,0;-5.4234,4.9743,0;-5.3622,5.6787,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.3823,-2.4294,0;2.149,-1.7873,0;1.5069,-1.0206,0;.7402,-1.6627,0;.3221,2.3928,0;
Duplicates	CHEMBL106582_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106582_p7.sdf