CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05462_s0_p0 (5454)

Formula C₂₆H₃₁NO

MW 373.54

InChIKey YUFAHBUWIVNVNJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.48

logP 5.9527

PSA 12.47

MR 118.612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.70712

PM7_Total_Energy_ev -4092.50344

PM7_Electronic_Energy_ev -36479.0976

PM7_Dipole_Debye 1.6019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.702

PM7_LUMO_Energy_ev 0.242

PM7_COSMO_Area_square_ang 426.5

PM7_COSMO_Volue_cubic_ang 507.53

PM7_Electron_Affinity_ev -0.242

PM7_Ionization_Energy_ev 8.702

PM7_Energy_Gap_ev 8.944

PM7_Global_Hardness_ev 4.472

PM7_Global_Softness_ev 0.22361359570661896

PM7_Chemical_Potential_ev -4.23

PM7_Electronigativity_ev 4.23

PM7_Back_Donation_Energy_ev -1.118

PM7_Electrophilicity_ev 2.0005478533094814

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

SMILES c1ccc(cc1)C(c2ccc(cc2)OCCN(C)C)C(c3ccccc3)CC

Canonical_SMILES CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCCN(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

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/t25-,26-/m0/s1

AuxInfo 1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.2475,4.6279,0;2.2475,2.8929,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1,5.5104,0;3.7604,3.7604,0;-3,3.7604,0;5.7604,.2963,0;7.2604,1.1623,0;-2,3.7604,0;5.7604,2.0284,0;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;-2.3002,7.2739,0;.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3012,5.7694,0;.3012,5.7694,0;1.9969,5.0605,0;1.9969,2.4603,0;3.5014,5.0616,0;3.5014,2.4592,0;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;5.3274,.5463,0;6.1934,.0463,0;5.5104,-.1367,0;7.2604,.6623,0;7.2604,1.6623,0;7.7604,1.1623,0;-2,3.2604,0;-2,4.2604,0;5.3274,1.7784,0;6.1934,2.2784,0;5.6934,3.1444,0;4.8274,2.6444,0;0,4.2604,0;-1,3.2604,0;

Duplicates DB05462_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.sdf

Formula	C₂₆H₃₁NO
MW	373.54
InChIKey	YUFAHBUWIVNVNJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.48
logP	5.9527
PSA	12.47
MR	118.612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.70712
PM7_Total_Energy_ev	-4092.50344
PM7_Electronic_Energy_ev	-36479.0976
PM7_Dipole_Debye	1.6019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.702
PM7_LUMO_Energy_ev	0.242
PM7_COSMO_Area_square_ang	426.5
PM7_COSMO_Volue_cubic_ang	507.53
PM7_Electron_Affinity_ev	-0.242
PM7_Ionization_Energy_ev	8.702
PM7_Energy_Gap_ev	8.944
PM7_Global_Hardness_ev	4.472
PM7_Global_Softness_ev	0.22361359570661896
PM7_Chemical_Potential_ev	-4.23
PM7_Electronigativity_ev	4.23
PM7_Back_Donation_Energy_ev	-1.118
PM7_Electrophilicity_ev	2.0005478533094814
OPENEYE_Name	2-[4-[(1~{S},2~{R})-1,2-diphenylbutyl]phenoxy]-~{N},~{N}-dimethyl-ethanamine
SMILES	c1ccc(cc1)C(c2ccc(cc2)OCCN(C)C)C(c3ccccc3)CC
Canonical_SMILES	CC[C@H]([C@@H](c1ccccc1)c1ccc(cc1)OCCN(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
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/t25-,26-/m0/s1
AuxInfo	1/0/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)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.2475,4.6279,0;2.2475,2.8929,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;-1,5.5104,0;3.7604,3.7604,0;-3,3.7604,0;5.7604,.2963,0;7.2604,1.1623,0;-2,3.7604,0;5.7604,2.0284,0;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;-2.3002,7.2739,0;.3001,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3012,5.7694,0;.3012,5.7694,0;1.9969,5.0605,0;1.9969,2.4603,0;3.5014,5.0616,0;3.5014,2.4592,0;-3,4.2604,0;-3,3.2604,0;-3.5,3.7604,0;5.3274,.5463,0;6.1934,.0463,0;5.5104,-.1367,0;7.2604,.6623,0;7.2604,1.6623,0;7.7604,1.1623,0;-2,3.2604,0;-2,4.2604,0;5.3274,1.7784,0;6.1934,2.2784,0;5.6934,3.1444,0;4.8274,2.6444,0;0,4.2604,0;-1,3.2604,0;
Duplicates	DB05462_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05462_s0_p0.sdf