CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10329 (4707)

Formula C₁₄H₁₈N₂O₄

MW 278.31

InChIKey HLRUKOJSWOKCPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.2646

PSA 87.74

MR 72.6114

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.51673

PM7_Total_Energy_ev -3515.3666

PM7_Electronic_Energy_ev -24721.432

PM7_Dipole_Debye 5.70444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 290.13

PM7_COSMO_Volue_cubic_ang 326.98

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.4886444296775685

OPENEYE_Name (2~{S},3~{R},4~{S},5~{R})-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

SMILES c1c(c(cc2c1ncn2C3C(C(C(O3)CO)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(C)c(c2)C

InChI 1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3

InChI_3D 1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1

AuxInfo 1/0/N:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,20,18,19,17/rA:38cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s4;s5;s10;d3s6;s3s7s11;s10s11;s8;s9;s14;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;s20;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;-.8653,-.5012,0;-.8675,1.5033,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5138,2.3721,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.1318,1.6441,0;5.3903,.9731,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;

Duplicates ChEBI10329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.sdf

Formula	C₁₄H₁₈N₂O₄
MW	278.31
InChIKey	HLRUKOJSWOKCPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.2646
PSA	87.74
MR	72.6114
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.51673
PM7_Total_Energy_ev	-3515.3666
PM7_Electronic_Energy_ev	-24721.432
PM7_Dipole_Debye	5.70444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	290.13
PM7_COSMO_Volue_cubic_ang	326.98
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.4886444296775685
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{R})-2-(5,6-dimethylbenzimidazol-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
SMILES	c1c(c(cc2c1ncn2C3C(C(C(O3)CO)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)n1cnc2c1cc(C)c(c2)C
InChI	1/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3
InChI_3D	1S/C14H18N2O4/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(19)12(18)11(5-17)20-14/h3-4,6,11-14,17-19H,5H2,1-2H3/t11-,12-,13-,14+/m1/s1
AuxInfo	1/0/N:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,20,18,19,17/rA:38cCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s4;s5;s10;d3s6;s3s7s11;s10s11;s8;s9;s14;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s18;s19;s20;/rC:.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0028,2.2678,0;-.8653,-.5012,0;-.8675,1.5033,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.432,.5671,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;4.5452,3.6761,0;3.0565,3.761,0;4.9913,2.9003,0;2.5138,2.3721,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.298,-.7518,0;-1.1162,1.0695,0;-.6187,1.937,0;-1.3012,1.752,0;6.1318,1.6441,0;5.3903,.9731,0;3.8818,5.5089,0;1.1092,3.698,0;6.9208,.6723,0;
Duplicates	ChEBI10329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10329.sdf