CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06199_p0 (5709)

Formula C₂₉H₃₈N₂O₆

MW 510.63

InChIKey MOTJMGVDPWRKOC-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

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 1.7

logP 4.6319

PSA 88.54

MR 145.313

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.89811

PM7_Total_Energy_ev -6218.79236

PM7_Electronic_Energy_ev -63840.65667

PM7_Dipole_Debye 4.64929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev -0.056

PM7_COSMO_Area_square_ang 500.51

PM7_COSMO_Volue_cubic_ang 638.92

PM7_Electron_Affinity_ev 0.056

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 8.799

PM7_Global_Hardness_ev 4.3995

PM7_Global_Softness_ev 0.22729855665416523

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.099875

PM7_Electrophilicity_ev 2.2561064041368337

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)pyrrolidine-3-carboxylic acid

SMILES c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)OCO2

Canonical_SMILES CCCCN(C(=O)CN1C[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/h33H

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)/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:20,21,22,24,25,26,27,2,3,1,5,6,4,28,29,7,15,23,16,8,9,12,17,10,11,14,19,18,13,31,30,33,36,32,37,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-2.3851,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3701,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3116,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-3.8301,2.036,0;.6264,7.0428,0;6.4688,-.4056,0;.4993,2.5426,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8619,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7046,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;1.5731,-2.8259,0;

Duplicates DB06199_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.sdf

Formula	C₂₉H₃₈N₂O₆
MW	510.63
InChIKey	MOTJMGVDPWRKOC-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
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	1.7
logP	4.6319
PSA	88.54
MR	145.313
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.89811
PM7_Total_Energy_ev	-6218.79236
PM7_Electronic_Energy_ev	-63840.65667
PM7_Dipole_Debye	4.64929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	-0.056
PM7_COSMO_Area_square_ang	500.51
PM7_COSMO_Volue_cubic_ang	638.92
PM7_Electron_Affinity_ev	0.056
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	8.799
PM7_Global_Hardness_ev	4.3995
PM7_Global_Softness_ev	0.22729855665416523
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.099875
PM7_Electrophilicity_ev	2.2561064041368337
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)pyrrolidine-3-carboxylic acid
SMILES	c1cc2c(cc1C3CN(C(C3C(=O)O)c4ccc(cc4)OC)CC(=O)N(CCCC)CCCC)OCO2
Canonical_SMILES	CCCCN(C(=O)CN1C[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/h33H
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)/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:20,21,22,24,25,26,27,2,3,1,5,6,4,28,29,7,15,23,16,8,9,12,17,10,11,14,19,18,13,31,30,33,36,32,37,34,35/E:(1,2)(4,5)(6,7)(8,9)(11,12)(14,15)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-2.3851,.3868,0;3.7191,.826,0;3.0107,-.7578,0;-3.3701,.1838,0;4.6367,.4155,0;3.9283,-1.1682,0;-2.0246,-1.3116,0;2.9108,.2372,0;-1.7124,-.3609,0;-3.6756,-.7743,0;-3.002,-1.523,0;4.7459,-.5837,0;.8172,-1.7403,0;.4977,3.5426,0;-.3065,.9518,0;-4.4909,-2.1853,0;;1.3133,.9518,0;1.0015,0,0;-3.8301,2.036,0;.6264,7.0428,0;6.4688,-.4056,0;.4993,2.5426,0;-2.9648,2.5373,0;-.3736,7.0413,0;-2.0996,3.0386,0;-.3721,6.0413,0;-1.2343,3.54,0;-.3706,5.0413,0;.5008,1.5426,0;-.369,4.0413,0;-.0967,-2.1463,0;1.363,4.0439,0;-4.5957,-1.1838,0;-3.5058,-2.395,0;1.6257,-2.3287,0;5.6588,-.992,0;-2.2291,.8619,0;3.667,1.3233,0;2.6052,-1.0504,0;-3.7046,.5555,0;5.0409,.7099,0;3.9782,-1.6657,0;-1.69,-1.6831,0;-.7634,.7487,0;-.5571,1.3845,0;-4.9909,-2.1851,0;-4.5433,-2.6825,0;.0518,-.4973,0;1.5638,1.3845,0;1.4904,-.1047,0;-3.5794,1.6034,0;-4.0807,2.4686,0;-4.2627,1.7853,0;.6256,7.5428,0;.6271,6.5428,0;1.1264,7.0436,0;6.1756,-.0006,0;6.762,-.8106,0;6.8738,-.1124,0;.9993,2.5434,0;-.0007,2.5418,0;-3.2155,2.9699,0;-2.7142,2.1047,0;-.8736,7.0405,0;-.3744,7.5413,0;-2.3502,3.4713,0;-1.8489,2.606,0;.1279,6.042,0;-.8721,6.0405,0;-1.485,3.9726,0;-.9836,3.1073,0;.1294,5.042,0;-.8706,5.0405,0;1.5731,-2.8259,0;
Duplicates	DB06199_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06199_p0.sdf