CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00342_s0_p7 (324)

Formula C₃₂H₄₂NO₂

MW 472.69

InChIKey GUGOEEXESWIERI-CKHGLXDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.1

logP 6.5979

PSA 44.9

MR 150.781

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.48502

PM7_Total_Energy_ev -5268.56337

PM7_Electronic_Energy_ev -58024.07593

PM7_Dipole_Debye 9.59431

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.775

PM7_LUMO_Energy_ev -3.251

PM7_COSMO_Area_square_ang 459.47

PM7_COSMO_Volue_cubic_ang 641.01

PM7_Electron_Affinity_ev 3.251

PM7_Ionization_Energy_ev 11.775

PM7_Energy_Gap_ev 8.524

PM7_Global_Hardness_ev 4.262

PM7_Global_Softness_ev 0.2346316283435007

PM7_Chemical_Potential_ev -7.513

PM7_Electronigativity_ev 7.513

PM7_Back_Donation_Energy_ev -1.0655

PM7_Electrophilicity_ev 6.621910957297044

OPENEYE_Name (1~{S})-1-(4-~{tert}-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butan-1-ol

SMILES c1ccc(cc1)C(c2ccccc2)(C3CC[NH+](CC3)CCCC(c4ccc(cc4)C(C)(C)C)O)O

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

InChI 1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1/fC32H42NO2/h33H/q+1

InChI_3D 1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1/t30-/m0/s1

AuxInfo 1/1/N:24,25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,19,20,29,21,22,15,18,16,17,23,30,32,31,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(27,28)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;;;;s27;s27;s15s28;s16s17s23;s18s24s25s26;s21s22s29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s33;/rC:-1.7594,-3.756,0;3.5379,-4.2246,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.8836,-3.2862,0;2.5534,-4.4002,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;3.2382,-2.5156,0;1.908,-3.6295,0;-4.5223,1.95,0;-3.4045,.6231,0;-5.2911,1.3023,0;-4.1732,-.0245,0;-3.5829,1.6071,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.1204,.3118,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.5295,.4323,0;-5.2409,-1.0973,0;-6.65,-.9768,0;-1.2886,3.54,0;-2.0534,2.8957,0;-.6443,2.7752,0;-2.8181,2.2514,0;1.1236,-1.3417,0;-5.8852,-.3325,0;0,2.0104,0;-3.4624,3.0161,0;1.8902,-.6996,0;-2.1427,-4.077,0;3.859,-4.608,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;4.3762,-3.2006,0;2.3826,-4.8701,0;.4188,-3.6291,0;-1.2521,-1.6339,0;3.4111,-2.0464,0;1.4158,-3.7173,0;-4.6094,2.4423,0;-2.934,.4537,0;-5.7608,1.4738,0;-4.084,-.5165,0;-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;-6.1471,.7544,0;-6.9119,.1101,0;-6.8517,.8147,0;-5.6233,-1.4194,0;-4.9188,-1.4797,0;-4.8585,-.7751,0;-6.9721,-.5944,0;-6.3278,-1.3592,0;-7.0324,-1.2989,0;-.9062,3.8621,0;-1.6107,3.9223,0;-2.3755,3.2781,0;-1.7312,2.5133,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.496,1.869,0;-3.2924,3.4863,0;2.3599,-.8711,0;.3221,2.3928,0;

Duplicates DB00342_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.sdf

Formula	C₃₂H₄₂NO₂
MW	472.69
InChIKey	GUGOEEXESWIERI-CKHGLXDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.1
logP	6.5979
PSA	44.9
MR	150.781
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.48502
PM7_Total_Energy_ev	-5268.56337
PM7_Electronic_Energy_ev	-58024.07593
PM7_Dipole_Debye	9.59431
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.775
PM7_LUMO_Energy_ev	-3.251
PM7_COSMO_Area_square_ang	459.47
PM7_COSMO_Volue_cubic_ang	641.01
PM7_Electron_Affinity_ev	3.251
PM7_Ionization_Energy_ev	11.775
PM7_Energy_Gap_ev	8.524
PM7_Global_Hardness_ev	4.262
PM7_Global_Softness_ev	0.2346316283435007
PM7_Chemical_Potential_ev	-7.513
PM7_Electronigativity_ev	7.513
PM7_Back_Donation_Energy_ev	-1.0655
PM7_Electrophilicity_ev	6.621910957297044
OPENEYE_Name	(1~{S})-1-(4-~{tert}-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-ium-1-yl]butan-1-ol
SMILES	c1ccc(cc1)C(c2ccccc2)(C3CC[NH+](CC3)CCCC(c4ccc(cc4)C(C)(C)C)O)O
Canonical_SMILES	O[C@H](c1ccc(cc1)C(C)(C)C)CCC[N@@H+]1CC[C@H](CC1)C(c1ccccc1)(c1ccccc1)O
InChI	1/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1/fC32H42NO2/h33H/q+1
InChI_3D	1S/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3/p+1/t30-/m0/s1
AuxInfo	1/1/N:24,25,26,1,2,3,4,5,6,27,7,8,9,10,28,11,12,13,14,19,20,29,21,22,15,18,16,17,23,30,32,31,33,34,35/E:(1,2,3)(4,5)(6,7,8,9)(11,12,13,14)(16,17)(18,19)(20,21)(23,24)(27,28)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;s11d12;d7s8;d9s10;s13d14;;;s19;s20;s19s20;;;;;s27;s27;s15s28;s16s17s23;s18s24s25s26;s21s22s29;s30;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s34;s35;s33;/rC:-1.7594,-3.756,0;3.5379,-4.2246,0;-.821,-4.1017,0;-1.9349,-2.7715,0;3.8836,-3.2862,0;2.5534,-4.4002,0;-.0503,-3.4563,0;-1.1643,-2.1261,0;3.2382,-2.5156,0;1.908,-3.6295,0;-4.5223,1.95,0;-3.4045,.6231,0;-5.2911,1.3023,0;-4.1732,-.0245,0;-3.5829,1.6071,0;-.2181,-2.4652,0;2.2472,-2.6833,0;-5.1204,.3118,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.5295,.4323,0;-5.2409,-1.0973,0;-6.65,-.9768,0;-1.2886,3.54,0;-2.0534,2.8957,0;-.6443,2.7752,0;-2.8181,2.2514,0;1.1236,-1.3417,0;-5.8852,-.3325,0;0,2.0104,0;-3.4624,3.0161,0;1.8902,-.6996,0;-2.1427,-4.077,0;3.859,-4.608,0;-.7354,-4.5943,0;-2.4049,-2.6007,0;4.3762,-3.2006,0;2.3826,-4.8701,0;.4188,-3.6291,0;-1.2521,-1.6339,0;3.4111,-2.0464,0;1.4158,-3.7173,0;-4.6094,2.4423,0;-2.934,.4537,0;-5.7608,1.4738,0;-4.084,-.5165,0;-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;-6.1471,.7544,0;-6.9119,.1101,0;-6.8517,.8147,0;-5.6233,-1.4194,0;-4.9188,-1.4797,0;-4.8585,-.7751,0;-6.9721,-.5944,0;-6.3278,-1.3592,0;-7.0324,-1.2989,0;-.9062,3.8621,0;-1.6107,3.9223,0;-2.3755,3.2781,0;-1.7312,2.5133,0;-.2619,3.0973,0;-1.0267,2.453,0;-2.496,1.869,0;-3.2924,3.4863,0;2.3599,-.8711,0;.3221,2.3928,0;
Duplicates	DB00342_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00342_s0_p7.sdf