CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08761 (8392)

Formula C₁₈H₁₈N₂O₄

MW 326.35

InChIKey NGPCLOGFGKJCBP-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.5238

PSA 98.66

MR 95.6954

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.84411

PM7_Total_Energy_ev -4007.91812

PM7_Electronic_Energy_ev -28722.69843

PM7_Dipole_Debye 0.6977

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.416

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 344.23

PM7_COSMO_Volue_cubic_ang 384.09

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 9.416

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.86

PM7_Electronigativity_ev 4.86

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.592142230026339

OPENEYE_Name (3~{S},6~{S})-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

SMILES c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O

Canonical_SMILES O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O

InChI 1/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/f/h19-20H

InChI_3D 1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,18,9,10,11,12,15,16,13,14,19,20,23,24,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s15;s10s16;s14s15;s13s16;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;2.0432,4.3523,0;3.6713,3.7526,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;2.3907,5.2955,0;4.0187,4.6959,0;-.9358,-2.5859,0;2.6853,3.5856,0;-1.6199,-4.4763,0;3.3802,5.4721,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.5955,-1.6456,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-1.9602,-5.4166,0;3.7258,6.4105,0;.2028,-3.2604,0;-2.2424,-2.3756,0;1.5506,4.2666,0;3.9907,3.3679,0;-.3082,-4.6756,0;-2.7554,-3.79,0;2.0696,5.6789,0;4.5117,4.7793,0;-.4925,.0864,0;2.227,.9173,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;2.8089,2.4744,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;3.4059,6.7947,0;

Duplicates DB08761

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.sdf

Formula	C₁₈H₁₈N₂O₄
MW	326.35
InChIKey	NGPCLOGFGKJCBP-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.5238
PSA	98.66
MR	95.6954
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.84411
PM7_Total_Energy_ev	-4007.91812
PM7_Electronic_Energy_ev	-28722.69843
PM7_Dipole_Debye	0.6977
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.416
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	344.23
PM7_COSMO_Volue_cubic_ang	384.09
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	9.416
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.86
PM7_Electronigativity_ev	4.86
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.592142230026339
OPENEYE_Name	(3~{S},6~{S})-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILES	c1cc(ccc1CC2C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)O
Canonical_SMILES	O=C1N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H]1Cc1ccc(cc1)O
InChI	1/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/f/h19-20H
InChI_3D	1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,18,9,10,11,12,15,16,13,14,19,20,23,24,21,22/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/gE:(1,2)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;s13;s14;s9s15;s10s16;s14s15;s13s16;d13;d14;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s17;s17;s18;s18;s19;s20;s23;s24;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;2.0432,4.3523,0;3.6713,3.7526,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;2.3907,5.2955,0;4.0187,4.6959,0;-.9358,-2.5859,0;2.6853,3.5856,0;-1.6199,-4.4763,0;3.3802,5.4721,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.5955,-1.6456,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-1.9602,-5.4166,0;3.7258,6.4105,0;.2028,-3.2604,0;-2.2424,-2.3756,0;1.5506,4.2666,0;3.9907,3.3679,0;-.3082,-4.6756,0;-2.7554,-3.79,0;2.0696,5.6789,0;4.5117,4.7793,0;-.4925,.0864,0;2.227,.9173,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;2.8089,2.4744,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;3.4059,6.7947,0;
Duplicates	DB08761
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08761.sdf