CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177862 (94107)

Formula C₁₂H₁₄N₂O₄

MW 250.25

InChIKey CHYMARRIVIIBNV-KGCNKATMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.4322

PSA 98.66

MR 70.3472

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.29191

PM7_Total_Energy_ev -3216.81932

PM7_Electronic_Energy_ev -20173.69548

PM7_Dipole_Debye 2.38478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 265.31

PM7_COSMO_Volue_cubic_ang 288.2

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 9.122

PM7_Global_Hardness_ev 4.561

PM7_Global_Softness_ev 0.21925016443762332

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -1.14025

PM7_Electrophilicity_ev 2.654707410655558

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

SMILES c1cc(ccc1CC2C(=O)NC(C(=O)N2)CO)O

Canonical_SMILES OC[C@@H]1NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O

InChI 1/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/f/h13-14H

InChI_3D 1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,12,5,6,9,10,7,8,13,14,18,17,15,16/E:(1,2)(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5s9;s10;s8s9;s7s10;d7;d8;s6;s12;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;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;2.6853,3.5856,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-.4925,.0864,0;2.227,.9173,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;1.8705,2.8201,0;2.8089,2.4744,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;2.3654,3.9699,0;

Duplicates ChEBI177862

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.sdf

Formula	C₁₂H₁₄N₂O₄
MW	250.25
InChIKey	CHYMARRIVIIBNV-KGCNKATMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.4322
PSA	98.66
MR	70.3472
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.29191
PM7_Total_Energy_ev	-3216.81932
PM7_Electronic_Energy_ev	-20173.69548
PM7_Dipole_Debye	2.38478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	265.31
PM7_COSMO_Volue_cubic_ang	288.2
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	9.122
PM7_Global_Hardness_ev	4.561
PM7_Global_Softness_ev	0.21925016443762332
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-1.14025
PM7_Electrophilicity_ev	2.654707410655558
OPENEYE_Name	(3~{S},6~{S})-3-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione
SMILES	c1cc(ccc1CC2C(=O)NC(C(=O)N2)CO)O
Canonical_SMILES	OC[C@@H]1NC(=O)[C@@H](NC1=O)Cc1ccc(cc1)O
InChI	1/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/f/h13-14H
InChI_3D	1S/C12H14N2O4/c15-6-10-12(18)13-9(11(17)14-10)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H,13,18)(H,14,17)/t9-,10-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,12,5,6,9,10,7,8,13,14,18,17,15,16/E:(1,2)(3,4)/F:m/E:m/rA:32cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s8;s5s9;s10;s8s9;s7s10;d7;d8;s6;s12;s1;s2;s3;s4;s9;s10;s11;s11;s12;s12;s13;s14;s17;s18;/rC:-.2894,-3.3489,0;-1.9208,-2.7585,0;-.6314,-4.2941,0;-2.2629,-3.7037,0;-.9358,-2.5859,0;-1.6199,-4.4763,0;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;2.6853,3.5856,0;.2028,-3.2604,0;-2.2424,-2.3756,0;-.3082,-4.6756,0;-2.7554,-3.79,0;-.4925,.0864,0;2.227,.9173,0;-1.0657,-1.4754,0;-.1253,-1.8157,0;1.8705,2.8201,0;2.8089,2.4744,0;.8674,-.9976,0;.8674,2.0126,0;-1.6381,-5.7991,0;2.3654,3.9699,0;
Duplicates	ChEBI177862
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177862.sdf