CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12554_s0_p7 (10324)

Formula C₂₅H₃₆NO₅

MW 430.56

InChIKey VYVKHNNGDFVQGA-POJPKESJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 3.1854

PSA 58.43

MR 124.294

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.98004

PM7_Total_Energy_ev -5212.66118

PM7_Electronic_Energy_ev -46340.80795

PM7_Dipole_Debye 7.4619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.934

PM7_LUMO_Energy_ev -3.313

PM7_COSMO_Area_square_ang 471.29

PM7_COSMO_Volue_cubic_ang 565.44

PM7_Electron_Affinity_ev 3.313

PM7_Ionization_Energy_ev 10.934

PM7_Energy_Gap_ev 7.621

PM7_Global_Hardness_ev 3.8105

PM7_Global_Softness_ev 0.2624327516074006

PM7_Chemical_Potential_ev -7.1235

PM7_Electronigativity_ev 7.1235

PM7_Back_Donation_Energy_ev -0.952625

PM7_Electrophilicity_ev 6.658476873113765

OPENEYE_Name (~{S})-4-(3,4-dimethoxybenzoyl)oxybutyl-ethyl-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium

SMILES c1cc(c(cc1C(=O)OCCCC[NH+](CC)C(C)Cc2ccc(cc2)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)C[C@H]([N@H+](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/p+1/fC25H36NO5/h26H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;7.4244,-1.4154,0;8.9257,-2.285,0;-.8675,.4975,0;7.9282,-.5456,0;9.4295,-1.4152,0;.8675,1.5027,0;.8675,.4975,0;7.9257,-2.2807,0;8.9334,-.5411,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.0553,-5.2406,0;7.7884,-4.5125,0;8.9359,1.191,0;-2.3886,3.3732,0;.866,3.5104,0;7.4244,-3.146,0;4.3272,-2.5075,0;3.4619,-2.0063,0;5.5566,-4.3753,0;5.1925,-3.0088,0;2.5966,-1.505,0;6.9231,-4.0113,0;6.0578,-3.51,0;2.5995,.495,0;9.4346,.3242,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;6.9244,-1.4154,0;9.1744,-2.7188,0;-1.3001,.2469,0;7.6776,-.1129,0;9.9295,-1.4174,0;1.3012,1.7514,0;5.488,-5.4913,0;4.6227,-4.99,0;4.8047,-5.6733,0;8.0391,-4.0799,0;7.5378,-4.9452,0;8.2211,-4.7632,0;8.5025,.9416,0;9.3693,1.4403,0;8.6865,1.6243,0;-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;7.857,-3.3966,0;6.9918,-2.8954,0;4.5779,-2.0749,0;4.0766,-2.9402,0;3.7126,-1.5736,0;3.2113,-2.4389,0;5.1239,-4.1247,0;5.9892,-4.626,0;5.4432,-2.5761,0;4.9419,-3.4414,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.6725,-4.4439,0;6.3085,-3.0774,0;

Duplicates DB12554_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.sdf

Formula	C₂₅H₃₆NO₅
MW	430.56
InChIKey	VYVKHNNGDFVQGA-POJPKESJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	3.1854
PSA	58.43
MR	124.294
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.98004
PM7_Total_Energy_ev	-5212.66118
PM7_Electronic_Energy_ev	-46340.80795
PM7_Dipole_Debye	7.4619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.934
PM7_LUMO_Energy_ev	-3.313
PM7_COSMO_Area_square_ang	471.29
PM7_COSMO_Volue_cubic_ang	565.44
PM7_Electron_Affinity_ev	3.313
PM7_Ionization_Energy_ev	10.934
PM7_Energy_Gap_ev	7.621
PM7_Global_Hardness_ev	3.8105
PM7_Global_Softness_ev	0.2624327516074006
PM7_Chemical_Potential_ev	-7.1235
PM7_Electronigativity_ev	7.1235
PM7_Back_Donation_Energy_ev	-0.952625
PM7_Electrophilicity_ev	6.658476873113765
OPENEYE_Name	(~{S})-4-(3,4-dimethoxybenzoyl)oxybutyl-ethyl-[(1~{R})-2-(4-methoxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(c(cc1C(=O)OCCCC[NH+](CC)C(C)Cc2ccc(cc2)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)C[C@H]([N@H+](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/p+1/fC25H36NO5/h26H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;7.4244,-1.4154,0;8.9257,-2.285,0;-.8675,.4975,0;7.9282,-.5456,0;9.4295,-1.4152,0;.8675,1.5027,0;.8675,.4975,0;7.9257,-2.2807,0;8.9334,-.5411,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.0553,-5.2406,0;7.7884,-4.5125,0;8.9359,1.191,0;-2.3886,3.3732,0;.866,3.5104,0;7.4244,-3.146,0;4.3272,-2.5075,0;3.4619,-2.0063,0;5.5566,-4.3753,0;5.1925,-3.0088,0;2.5966,-1.505,0;6.9231,-4.0113,0;6.0578,-3.51,0;2.5995,.495,0;9.4346,.3242,0;-2.3856,2.3732,0;0,3.0104,0;1.7313,-1.0038,0;0,-.5,0;6.9244,-1.4154,0;9.1744,-2.7188,0;-1.3001,.2469,0;7.6776,-.1129,0;9.9295,-1.4174,0;1.3012,1.7514,0;5.488,-5.4913,0;4.6227,-4.99,0;4.8047,-5.6733,0;8.0391,-4.0799,0;7.5378,-4.9452,0;8.2211,-4.7632,0;8.5025,.9416,0;9.3693,1.4403,0;8.6865,1.6243,0;-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;7.857,-3.3966,0;6.9918,-2.8954,0;4.5779,-2.0749,0;4.0766,-2.9402,0;3.7126,-1.5736,0;3.2113,-2.4389,0;5.1239,-4.1247,0;5.9892,-4.626,0;5.4432,-2.5761,0;4.9419,-3.4414,0;2.8473,-1.0724,0;2.346,-1.9377,0;6.6725,-4.4439,0;6.3085,-3.0774,0;
Duplicates	DB12554_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12554_s0_p7.sdf