CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11742_p7 (9448)

Formula C₃₂H₄₀NO₂

MW 470.67

InChIKey MJJALKDDGIKVBE-LFXNTEGJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.66

logP 7.3697

PSA 30.74

MR 150.081

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.07421

PM7_Total_Energy_ev -5241.20351

PM7_Electronic_Energy_ev -51291.52496

PM7_Dipole_Debye 11.15198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.281

PM7_LUMO_Energy_ev -3.318

PM7_COSMO_Area_square_ang 521.82

PM7_COSMO_Volue_cubic_ang 625.47

PM7_Electron_Affinity_ev 3.318

PM7_Ionization_Energy_ev 11.281

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -7.2995

PM7_Electronigativity_ev 7.2995

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 6.691284723094311

OPENEYE_Name 4-(4-benzhydryloxypiperidin-1-ium-1-yl)-1-(4-~{tert}-butylphenyl)butan-1-one

SMILES c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)C(C)(C)C

Canonical_SMILES O=C(c1ccc(cc1)C(C)(C)C)CCC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1

InChI 1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1/fC32H40NO2/h33H/q+1

InChI_3D 1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1

AuxInfo 1/1/N:25,26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,20,21,30,22,23,15,16,17,18,24,19,31,32,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(26,27)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;;s19;s28;s29;s16s17;s18s25s26s27;s22s23s30;d19;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-3.8991,3.9526,0;-4.2037,5.6606,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-4.8887,3.7761,0;-5.1933,5.4841,0;-3.5616,4.8939,0;2.8892,-3.45,0;.424,-3.2319,0;-5.5408,4.5409,0;-2.5772,5.0695,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.3497,3.3809,0;-6.7009,5.3498,0;-7.5097,4.1898,0;-1.9329,4.3047,0;-1.2886,3.54,0;-.6443,2.7752,0;1.7656,-2.1083,0;-6.5253,4.3653,0;0,2.0104,0;-2.237,6.0099,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-3.5764,3.5706,0;-4.033,6.1305,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-5.0574,3.3054,0;-5.5143,5.8674,0;-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;-5.8575,3.4687,0;-6.8419,3.2931,0;-6.2619,2.8887,0;-7.1931,5.262,0;-6.2086,5.4376,0;-6.7886,5.842,0;-7.4219,3.6975,0;-7.5975,4.682,0;-8.002,4.102,0;-2.3153,3.9826,0;-1.5505,4.6269,0;-1.671,3.2178,0;-.9062,3.8621,0;-1.0267,2.453,0;-.2619,3.0973,0;2.149,-1.7873,0;.3221,2.3928,0;

Duplicates DB11742_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.sdf

Formula	C₃₂H₄₀NO₂
MW	470.67
InChIKey	MJJALKDDGIKVBE-LFXNTEGJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.66
logP	7.3697
PSA	30.74
MR	150.081
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.07421
PM7_Total_Energy_ev	-5241.20351
PM7_Electronic_Energy_ev	-51291.52496
PM7_Dipole_Debye	11.15198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.281
PM7_LUMO_Energy_ev	-3.318
PM7_COSMO_Area_square_ang	521.82
PM7_COSMO_Volue_cubic_ang	625.47
PM7_Electron_Affinity_ev	3.318
PM7_Ionization_Energy_ev	11.281
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-7.2995
PM7_Electronigativity_ev	7.2995
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	6.691284723094311
OPENEYE_Name	4-(4-benzhydryloxypiperidin-1-ium-1-yl)-1-(4-~{tert}-butylphenyl)butan-1-one
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CC[NH+](CC3)CCCC(=O)c4ccc(cc4)C(C)(C)C
Canonical_SMILES	O=C(c1ccc(cc1)C(C)(C)C)CCC[N@@H+]1CC[C@H](CC1)OC(c1ccccc1)c1ccccc1
InChI	1/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1/fC32H40NO2/h33H/q+1
InChI_3D	1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3/p+1
AuxInfo	1/1/N:25,26,27,1,2,3,4,5,6,29,9,10,11,12,28,7,8,13,14,20,21,30,22,23,15,16,17,18,24,19,31,32,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(26,27)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;s15;;;s20;s21;s20s21;;;;s19;s28;s29;s16s17;s18s25s26s27;s22s23s30;d19;s24s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s33;/rC:4.18,-4.9913,0;-1.1173,-4.5227,0;3.1955,-5.1669,0;4.5256,-4.0529,0;-1.2929,-3.5382,0;-.179,-4.8683,0;-3.8991,3.9526,0;-4.2037,5.6606,0;2.5501,-4.3962,0;3.8803,-3.2823,0;-.5222,-2.8928,0;.5917,-4.223,0;-4.8887,3.7761,0;-5.1933,5.4841,0;-3.5616,4.8939,0;2.8892,-3.45,0;.424,-3.2319,0;-5.5408,4.5409,0;-2.5772,5.0695,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.3497,3.3809,0;-6.7009,5.3498,0;-7.5097,4.1898,0;-1.9329,4.3047,0;-1.2886,3.54,0;-.6443,2.7752,0;1.7656,-2.1083,0;-6.5253,4.3653,0;0,2.0104,0;-2.237,6.0099,0;1.1236,-1.3417,0;4.501,-5.3746,0;-1.5007,-4.8437,0;3.0247,-5.6368,0;5.0183,-3.9673,0;-1.7628,-3.3674,0;-.0933,-5.361,0;-3.5764,3.5706,0;-4.033,6.1305,0;2.0579,-4.484,0;4.0531,-2.8131,0;-.6101,-2.4006,0;1.0609,-4.3958,0;-5.0574,3.3054,0;-5.5143,5.8674,0;-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;-5.8575,3.4687,0;-6.8419,3.2931,0;-6.2619,2.8887,0;-7.1931,5.262,0;-6.2086,5.4376,0;-6.7886,5.842,0;-7.4219,3.6975,0;-7.5975,4.682,0;-8.002,4.102,0;-2.3153,3.9826,0;-1.5505,4.6269,0;-1.671,3.2178,0;-.9062,3.8621,0;-1.0267,2.453,0;-.2619,3.0973,0;2.149,-1.7873,0;.3221,2.3928,0;
Duplicates	DB11742_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11742_p7.sdf