CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06199_p7 (5710)

Formula C₂₉H₃₈N₂O₆

MW 510.63

InChIKey MOTJMGVDPWRKOC-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.41

logP 4.8461

PSA 89.74

MR 146.276

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.41111

PM7_Total_Energy_ev -6217.48899

PM7_Electronic_Energy_ev -62793.47037

PM7_Dipole_Debye 10.59883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.36

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 516.47

PM7_COSMO_Volue_cubic_ang 633.89

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 8.36

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 2.501216581795035

OPENEYE_Name (1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate

SMILES c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC

InChI 1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/f/h31H

InChI_3D 1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/p+1/t23-,27-,28+/m1/s1

AuxInfo 1/1/N:20,21,22,24,25,26,27,2,3,1,5,6,4,28,29,7,15,23,16,8,9,12,17,10,11,14,19,18,13,31,30,33,32,36,37,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;;s9s15;s8;s13s17s18;;;;s14;s20;s21;s24;s25;s26;s27;s15s18s23;s14s28s29;d13;d14;s10s16;s11s16;s13;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.3329,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1988,5.9384,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1277,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.627,0;1.941,4.6341,0;4.1935,3.3304,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;

Duplicates DB06199_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.sdf

Formula	C₂₉H₃₈N₂O₆
MW	510.63
InChIKey	MOTJMGVDPWRKOC-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.41
logP	4.8461
PSA	89.74
MR	146.276
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.41111
PM7_Total_Energy_ev	-6217.48899
PM7_Electronic_Energy_ev	-62793.47037
PM7_Dipole_Debye	10.59883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.36
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	516.47
PM7_COSMO_Volue_cubic_ang	633.89
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	8.36
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	2.501216581795035
OPENEYE_Name	(1~{R},2~{R},3~{R},4~{S})-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxo-ethyl]-2-(4-methoxyphenyl)pyrrolidin-1-ium-3-carboxylate
SMILES	c1cc2c(cc1C3C[NH+](C(C3C(=O)[O-])c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)C[N@H+]1C[C@@H]([C@H]([C@@H]1c1ccc(cc1)OC)C(=O)O)c1ccc2c(c1)OCO2)CCCC
InChI	1/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/f/h31H
InChI_3D	1S/C29H38N2O6/c1-4-6-14-30(15-7-5-2)26(32)18-31-17-23(21-10-13-24-25(16-21)37-19-36-24)27(29(33)34)28(31)20-8-11-22(35-3)12-9-20/h8-13,16,23,27-28H,4-7,14-15,17-19H2,1-3H3,(H,33,34)/p+1/t23-,27-,28+/m1/s1
AuxInfo	1/1/N:20,21,22,24,25,26,27,2,3,1,5,6,4,28,29,7,15,23,16,8,9,12,17,10,11,14,19,18,13,31,30,33,32,36,37,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)(33,34)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1d7;s4;s7d10;s5d6;;;;;s9s15;s8;s13s17s18;;;;s14;s20;s21;s24;s25;s26;s27;s15s18s23;s14s28s29;d13;d14;s10s16;s11s16;s13;s12s22;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;/rC:-.632,-2.3322,0;1.6883,3.3315,0;3.1899,2.4624,0;-.5322,-3.3329,0;2.1918,4.2015,0;3.6935,3.3324,0;1.0946,-2.1497,0;2.1899,2.4664,0;.1814,-1.7406,0;.3891,-3.7361,0;1.2036,-3.1437,0;3.197,4.2064,0;2.7127,-.3666,0;-1.3437,3.5823,0;-.3065,.9518,0;1.708,-4.6932,0;;1.3133,.9518,0;1.0015,0,0;-5.0044,6.339,0;-3.5492,-.4347,0;3.1988,5.9384,0;-.673,2.8406,0;-4.3337,5.5973,0;-3.2423,.517,0;-3.6629,4.8556,0;-2.9353,1.4688,0;-2.9922,4.1139,0;-2.6284,2.4205,0;.5008,1.5426,0;-2.3214,3.3722,0;3.0202,-1.3182,0;-1.0368,4.534,0;.701,-4.6936,0;2.0187,-3.7352,0;3.383,.3755,0;3.6979,5.0719,0;-1.0883,-2.1277,0;1.1883,3.3314,0;3.4388,2.0288,0;-.9365,-3.627,0;1.941,4.6341,0;4.1935,3.3304,0;1.4988,-1.8553,0;-.7634,.7487,0;-.5571,1.3845,0;1.656,-5.1905,0;2.1971,-4.7969,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-4.6335,6.6744,0;-5.3752,6.0036,0;-5.3398,6.7098,0;-4.0251,-.2812,0;-3.0734,-.5882,0;-3.7027,-.9105,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.7045,5.2619,0;-3.9628,5.9327,0;-2.7664,.3636,0;-3.7182,.6705,0;-4.0338,4.5202,0;-3.2921,5.191,0;-2.4595,1.3153,0;-3.4112,1.6223,0;-3.363,3.7785,0;-2.6213,4.4493,0;-2.1525,2.267,0;-3.1042,2.574,0;.835,1.9145,0;
Duplicates	DB06199_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p7.sdf