CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03475 (3756)

Formula C₁₈H₂₆N₂O₅

MW 350.41

InChIKey BNIJJJRESBVRNB-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.54

logP 1.9735

PSA 110.1

MR 98.7526

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.73051

PM7_Total_Energy_ev -4411.24008

PM7_Electronic_Energy_ev -36566.96475

PM7_Dipole_Debye 3.75135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.889

PM7_LUMO_Energy_ev -0.519

PM7_COSMO_Area_square_ang 346.27

PM7_COSMO_Volue_cubic_ang 426.77

PM7_Electron_Affinity_ev 0.519

PM7_Ionization_Energy_ev 7.889

PM7_Energy_Gap_ev 7.37

PM7_Global_Hardness_ev 3.685

PM7_Global_Softness_ev 0.27137042062415195

PM7_Chemical_Potential_ev -4.204

PM7_Electronigativity_ev 4.204

PM7_Back_Donation_Energy_ev -0.92125

PM7_Electrophilicity_ev 2.3980483039348712

OPENEYE_Name 4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(1-ethylpropylamino)benzoic acid

SMILES c1cc(c(cc1C(=O)O)NC(CC)CC)N2C(=O)CCC2(CO)CO

Canonical_SMILES CCC(Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CC

InChI 1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/f/h24H

InChI_3D 1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

AuxInfo 1/1/N:12,13,16,17,1,2,9,10,3,14,15,4,18,6,5,7,8,11,20,19,24,25,21,22,23/E:(1,2)(3,4)(10,11)(21,22)(24,25)/F:12,13,16,17,1,2,9,10,3,14,15,4,18,6,5,7,8,11,20,19,24,25,21,23,22/E:(1,2)(3,4)(10,11)(21,22)/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;s9;s10;;;s11;s11;s12;s13;s16s17;s5s7s11;s6s18;d7;d8;s8;s14;s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:1.3679,4.794,0;1.3694,3.794,0;-.3672,4.7964,0;.504,5.2977,0;.4981,3.2926,0;-.3746,3.7913,0;-.3065,.9518,0;.5069,6.2977,0;;1.0015,0,0;1.3133,.9518,0;-3.7592,1.689,0;-3.1208,4.7862,0;1.8142,1.8173,0;2.9108,.2372,0;-3.2579,2.5543,0;-2.2555,4.285,0;-2.7567,3.4197,0;.5008,1.5426,0;-1.8914,2.9184,0;-1.2577,1.2604,0;1.3743,6.7953,0;-.3577,6.8002,0;2.3151,2.6828,0;3.8236,-.1711,0;1.8013,5.0434,0;1.8024,3.544,0;-.7992,5.0483,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.3265,1.4384,0;-4.1918,1.9396,0;-4.0098,1.2564,0;-2.8702,5.2189,0;-3.3714,4.3535,0;-3.5534,5.0368,0;2.247,1.5668,0;1.3815,2.0678,0;3.1149,.6937,0;2.7066,-.2192,0;-3.6906,2.805,0;-2.8253,2.3037,0;-1.8228,4.0344,0;-2.0049,4.7176,0;-3.1894,3.6703,0;-1.8921,2.4184,0;-.3563,7.3002,0;2.8151,2.6823,0;4.2286,.1221,0;

Duplicates DB03475

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.sdf

Formula	C₁₈H₂₆N₂O₅
MW	350.41
InChIKey	BNIJJJRESBVRNB-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.54
logP	1.9735
PSA	110.1
MR	98.7526
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.73051
PM7_Total_Energy_ev	-4411.24008
PM7_Electronic_Energy_ev	-36566.96475
PM7_Dipole_Debye	3.75135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.889
PM7_LUMO_Energy_ev	-0.519
PM7_COSMO_Area_square_ang	346.27
PM7_COSMO_Volue_cubic_ang	426.77
PM7_Electron_Affinity_ev	0.519
PM7_Ionization_Energy_ev	7.889
PM7_Energy_Gap_ev	7.37
PM7_Global_Hardness_ev	3.685
PM7_Global_Softness_ev	0.27137042062415195
PM7_Chemical_Potential_ev	-4.204
PM7_Electronigativity_ev	4.204
PM7_Back_Donation_Energy_ev	-0.92125
PM7_Electrophilicity_ev	2.3980483039348712
OPENEYE_Name	4-[2,2-bis(hydroxymethyl)-5-oxo-pyrrolidin-1-yl]-3-(1-ethylpropylamino)benzoic acid
SMILES	c1cc(c(cc1C(=O)O)NC(CC)CC)N2C(=O)CCC2(CO)CO
Canonical_SMILES	CCC(Nc1cc(ccc1N1C(=O)CCC1(CO)CO)C(=O)O)CC
InChI	1/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)/f/h24H
InChI_3D	1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)
AuxInfo	1/1/N:12,13,16,17,1,2,9,10,3,14,15,4,18,6,5,7,8,11,20,19,24,25,21,22,23/E:(1,2)(3,4)(10,11)(21,22)(24,25)/F:12,13,16,17,1,2,9,10,3,14,15,4,18,6,5,7,8,11,20,19,24,25,21,23,22/E:(1,2)(3,4)(10,11)(21,22)/rA:51nCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4;s7;s9;s10;;;s11;s11;s12;s13;s16s17;s5s7s11;s6s18;d7;d8;s8;s14;s15;s1;s2;s3;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s23;s24;s25;/rC:1.3679,4.794,0;1.3694,3.794,0;-.3672,4.7964,0;.504,5.2977,0;.4981,3.2926,0;-.3746,3.7913,0;-.3065,.9518,0;.5069,6.2977,0;;1.0015,0,0;1.3133,.9518,0;-3.7592,1.689,0;-3.1208,4.7862,0;1.8142,1.8173,0;2.9108,.2372,0;-3.2579,2.5543,0;-2.2555,4.285,0;-2.7567,3.4197,0;.5008,1.5426,0;-1.8914,2.9184,0;-1.2577,1.2604,0;1.3743,6.7953,0;-.3577,6.8002,0;2.3151,2.6828,0;3.8236,-.1711,0;1.8013,5.0434,0;1.8024,3.544,0;-.7992,5.0483,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.3265,1.4384,0;-4.1918,1.9396,0;-4.0098,1.2564,0;-2.8702,5.2189,0;-3.3714,4.3535,0;-3.5534,5.0368,0;2.247,1.5668,0;1.3815,2.0678,0;3.1149,.6937,0;2.7066,-.2192,0;-3.6906,2.805,0;-2.8253,2.3037,0;-1.8228,4.0344,0;-2.0049,4.7176,0;-3.1894,3.6703,0;-1.8921,2.4184,0;-.3563,7.3002,0;2.8151,2.6823,0;4.2286,.1221,0;
Duplicates	DB03475
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03475.sdf