CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05462_s0_p7 (5455)

Formula C₂₆H₃₂NO

MW 374.54

InChIKey YUFAHBUWIVNVNJ-DRGPTSKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 4.5356

PSA 13.67

MR 119.87

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.80739

PM7_Total_Energy_ev -4099.44814

PM7_Electronic_Energy_ev -36857.28396

PM7_Dipole_Debye 30.04883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.942

PM7_LUMO_Energy_ev -4.292

PM7_COSMO_Area_square_ang 428.75

PM7_COSMO_Volue_cubic_ang 512.96

PM7_Electron_Affinity_ev 4.292

PM7_Ionization_Energy_ev 10.942

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -7.617

PM7_Electronigativity_ev 7.617

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 8.724614887218046

OPENEYE_Name 2-[4-[(1~{S},2~{R})-1,2-diphenylbutyl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)OCC[NH+](C)C)C(c3ccccc3)CC

Canonical_SMILES CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCC[NH+](C)C)c1ccccc1

InChI 1/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/p+1/fC26H32NO/h27H/q+1

InChI_3D 1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/p+1/t25-,26-/m0/s1

AuxInfo 1/1/N:19,20,21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,24,17,15,16,18,26,25,27,28/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;s19;;s23;s15s16;s17s22s25;s20s21s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;1,7.5208,0;-.8675,.4975,0;.8675,.4975,0;1.8675,7.0233,0;.1325,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,6.0181,0;.1325,6.0181,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-3.2527,2.8929,0;-3.2527,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1,5.5104,0;-3.7604,3.7604,0;3,3.7604,0;-7.1264,1.6623,0;-5.3944,.6623,0;2,3.7604,0;-5.7604,2.0283,0;-5.2604,2.8944,0;0,3.7604,0;1,3.7604,0;-6.2604,1.1623,0;-4.7604,3.7604,0;0,-.5,0;1,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,7.2739,0;-.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,5.7694,0;-.3012,5.7694,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-3.5014,2.4592,0;-3.5014,5.0616,0;3,3.2604,0;3,4.2604,0;3.5,3.7604,0;-6.8764,2.0953,0;-7.3764,1.2293,0;-7.5594,1.9123,0;-5.6444,.2293,0;-5.1444,1.0953,0;-4.9614,.4123,0;2,3.2604,0;2,4.2604,0;-6.1934,2.2783,0;-5.3274,1.7783,0;-4.8274,2.6444,0;-5.6934,3.1444,0;0,4.2604,0;1,3.2604,0;-6.5104,.7293,0;

Duplicates DB05462_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.sdf

Formula	C₂₆H₃₂NO
MW	374.54
InChIKey	YUFAHBUWIVNVNJ-DRGPTSKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	4.5356
PSA	13.67
MR	119.87
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.80739
PM7_Total_Energy_ev	-4099.44814
PM7_Electronic_Energy_ev	-36857.28396
PM7_Dipole_Debye	30.04883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.942
PM7_LUMO_Energy_ev	-4.292
PM7_COSMO_Area_square_ang	428.75
PM7_COSMO_Volue_cubic_ang	512.96
PM7_Electron_Affinity_ev	4.292
PM7_Ionization_Energy_ev	10.942
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-7.617
PM7_Electronigativity_ev	7.617
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	8.724614887218046
OPENEYE_Name	2-[4-[(1~{S},2~{R})-1,2-diphenylbutyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)OCC[NH+](C)C)C(c3ccccc3)CC
Canonical_SMILES	CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCC[NH+](C)C)c1ccccc1
InChI	1/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/p+1/fC26H32NO/h27H/q+1
InChI_3D	1S/C26H31NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18,25-26H,4,19-20H2,1-3H3/p+1/t25-,26-/m0/s1
AuxInfo	1/1/N:19,20,21,22,2,1,5,6,3,4,9,10,7,8,11,12,13,14,23,24,17,15,16,18,26,25,27,28/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;s19;;s23;s15s16;s17s22s25;s20s21s23;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;/rC:;1,7.5208,0;-.8675,.4975,0;.8675,.4975,0;1.8675,7.0233,0;.1325,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;1.8675,6.0181,0;.1325,6.0181,0;-2.2475,2.8929,0;-2.2475,4.6279,0;-3.2527,2.8929,0;-3.2527,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1,5.5104,0;-3.7604,3.7604,0;3,3.7604,0;-7.1264,1.6623,0;-5.3944,.6623,0;2,3.7604,0;-5.7604,2.0283,0;-5.2604,2.8944,0;0,3.7604,0;1,3.7604,0;-6.2604,1.1623,0;-4.7604,3.7604,0;0,-.5,0;1,8.0208,0;-1.3001,.2469,0;1.3001,.2469,0;2.3001,7.2739,0;-.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3012,5.7694,0;-.3012,5.7694,0;-1.9969,2.4603,0;-1.9969,5.0605,0;-3.5014,2.4592,0;-3.5014,5.0616,0;3,3.2604,0;3,4.2604,0;3.5,3.7604,0;-6.8764,2.0953,0;-7.3764,1.2293,0;-7.5594,1.9123,0;-5.6444,.2293,0;-5.1444,1.0953,0;-4.9614,.4123,0;2,3.2604,0;2,4.2604,0;-6.1934,2.2783,0;-5.3274,1.7783,0;-4.8274,2.6444,0;-5.6934,3.1444,0;0,4.2604,0;1,3.2604,0;-6.5104,.7293,0;
Duplicates	DB05462_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p7.sdf