CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12554_s0_p0 (10323)

Formula C₂₅H₃₅NO₅

MW 429.56

InChIKey VYVKHNNGDFVQGA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 4.6025

PSA 57.23

MR 123.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.29385

PM7_Total_Energy_ev -5204.9882

PM7_Electronic_Energy_ev -45260.87273

PM7_Dipole_Debye 3.44245

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.632

PM7_LUMO_Energy_ev -0.383

PM7_COSMO_Area_square_ang 470.02

PM7_COSMO_Volue_cubic_ang 564.84

PM7_Electron_Affinity_ev 0.383

PM7_Ionization_Energy_ev 8.632

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.463032640320039

OPENEYE_Name 4-[ethyl-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]butyl 3,4-dimethoxybenzoate

SMILES c1cc(c(cc1C(=O)OCCCCN(CC)C(C)Cc2ccc(cc2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)C[C@H](N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C

InChI 1/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3

InChI_3D 1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m1/s1

AuxInfo 1/0/N:14,15,16,17,18,22,20,21,2,3,1,5,6,4,23,24,19,7,25,9,8,10,11,12,13,26,27,28,29,30,31/E:(9,10)(12,13)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;;s9;;s20;s14;s20;s21;s15s19;s22s23s25;d13;s10s16;s11s17;s12s18;s13s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;2.8102,-3.6378,0;2.8076,-5.3728,0;-.8675,.4975,0;1.805,-3.6364,0;1.8024,-5.3714,0;.8675,1.5027,0;.8675,.4975,0;3.3064,-4.506,0;1.296,-4.5031,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;7.7913,-2.5125,0;6.0549,-5.51,0;-.2027,-3.6349,0;-2.3886,3.3732,0;.866,3.5104,0;5.0564,-4.5086,0;4.3272,-2.5075,0;3.4619,-2.0063,0;6.9246,-3.0113,0;5.1925,-3.0088,0;2.5966,-1.505,0;6.0564,-4.51,0;6.0578,-3.51,0;2.5995,.495,0;.296,-4.5017,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;3.0614,-3.2055,0;3.0576,-5.8058,0;-1.3001,.2469,0;1.5569,-3.2023,0;1.5531,-5.8047,0;1.3012,1.7514,0;7.542,-2.0792,0;8.0407,-2.9459,0;8.2247,-2.2632,0;5.5549,-5.5093,0;6.5549,-5.5108,0;6.0542,-6.01,0;.2306,-3.3856,0;-.6361,-3.8843,0;-.4521,-3.2016,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.0557,-5.0086,0;5.0571,-4.0086,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;6.6752,-2.5779,0;7.174,-3.4447,0;4.9419,-3.4414,0;5.4432,-2.5761,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.5564,-4.5108,0;

Duplicates DB12554_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.sdf

Formula	C₂₅H₃₅NO₅
MW	429.56
InChIKey	VYVKHNNGDFVQGA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	4.6025
PSA	57.23
MR	123.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.29385
PM7_Total_Energy_ev	-5204.9882
PM7_Electronic_Energy_ev	-45260.87273
PM7_Dipole_Debye	3.44245
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.632
PM7_LUMO_Energy_ev	-0.383
PM7_COSMO_Area_square_ang	470.02
PM7_COSMO_Volue_cubic_ang	564.84
PM7_Electron_Affinity_ev	0.383
PM7_Ionization_Energy_ev	8.632
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.463032640320039
OPENEYE_Name	4-[ethyl-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]amino]butyl 3,4-dimethoxybenzoate
SMILES	c1cc(c(cc1C(=O)OCCCCN(CC)C(C)Cc2ccc(cc2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H](N(CCCCOC(=O)c1ccc(c(c1)OC)OC)CC)C
InChI	1/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3
InChI_3D	1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3/t19-/m1/s1
AuxInfo	1/0/N:14,15,16,17,18,22,20,21,2,3,1,5,6,4,23,24,19,7,25,9,8,10,11,12,13,26,27,28,29,30,31/E:(9,10)(12,13)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;;s9;;s20;s14;s20;s21;s15s19;s22s23s25;d13;s10s16;s11s17;s12s18;s13s24;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;/rC:;2.8102,-3.6378,0;2.8076,-5.3728,0;-.8675,.4975,0;1.805,-3.6364,0;1.8024,-5.3714,0;.8675,1.5027,0;.8675,.4975,0;3.3064,-4.506,0;1.296,-4.5031,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;7.7913,-2.5125,0;6.0549,-5.51,0;-.2027,-3.6349,0;-2.3886,3.3732,0;.866,3.5104,0;5.0564,-4.5086,0;4.3272,-2.5075,0;3.4619,-2.0063,0;6.9246,-3.0113,0;5.1925,-3.0088,0;2.5966,-1.505,0;6.0564,-4.51,0;6.0578,-3.51,0;2.5995,.495,0;.296,-4.5017,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;3.0614,-3.2055,0;3.0576,-5.8058,0;-1.3001,.2469,0;1.5569,-3.2023,0;1.5531,-5.8047,0;1.3012,1.7514,0;7.542,-2.0792,0;8.0407,-2.9459,0;8.2247,-2.2632,0;5.5549,-5.5093,0;6.5549,-5.5108,0;6.0542,-6.01,0;.2306,-3.3856,0;-.6361,-3.8843,0;-.4521,-3.2016,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.0557,-5.0086,0;5.0571,-4.0086,0;4.0766,-2.9402,0;4.5779,-2.0749,0;3.7126,-1.5736,0;3.2113,-2.4389,0;6.6752,-2.5779,0;7.174,-3.4447,0;4.9419,-3.4414,0;5.4432,-2.5761,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.5564,-4.5108,0;
Duplicates	DB12554_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p0.sdf