CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02030 (2284)

Formula C₁₄H₁₉N₂O₇P

MW 358.29

InChIKey ZMRGXEJKZPRBPJ-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 0.3816

PSA 144.08

MR 83.5217

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -319.20001

PM7_Total_Energy_ev -4593.57696

PM7_Electronic_Energy_ev -33467.62807

PM7_Dipole_Debye 6.49207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.426

PM7_COSMO_Area_square_ang 337.38

PM7_COSMO_Volue_cubic_ang 388.27

PM7_Electron_Affinity_ev 0.426

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.657

PM7_Global_Hardness_ev 4.3285

PM7_Global_Softness_ev 0.23102691463555505

PM7_Chemical_Potential_ev -4.7545

PM7_Electronigativity_ev 4.7545

PM7_Back_Donation_Energy_ev -1.082125

PM7_Electrophilicity_ev 2.611212920180201

OPENEYE_Name [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

SMILES c1c(c(cc2c1ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C)C

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

InChI 1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1

AuxInfo 1/1/N:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,19,20,17,21,22,23,18,24/E:(19,20,21)/F:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,19,20,21,22,17,23,18,24/E:(19,20)/rA:43cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s4;s5;s10;d3s6;s3s7s11;;s10s11;s8;s9;;;s14;d17s21s22s23;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s19;s20;s21;s22;/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;7.7739,-.9159,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.3615,-.8453,0;7.8445,.4966,0;6.432,.5671,0;7.103,-.1744,0;.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;6.4666,-1.3341,0;7.7393,.9854,0;

Duplicates DB02030

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.sdf

Formula	C₁₄H₁₉N₂O₇P
MW	358.29
InChIKey	ZMRGXEJKZPRBPJ-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	0.3816
PSA	144.08
MR	83.5217
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-319.20001
PM7_Total_Energy_ev	-4593.57696
PM7_Electronic_Energy_ev	-33467.62807
PM7_Dipole_Debye	6.49207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.426
PM7_COSMO_Area_square_ang	337.38
PM7_COSMO_Volue_cubic_ang	388.27
PM7_Electron_Affinity_ev	0.426
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.657
PM7_Global_Hardness_ev	4.3285
PM7_Global_Softness_ev	0.23102691463555505
PM7_Chemical_Potential_ev	-4.7545
PM7_Electronigativity_ev	4.7545
PM7_Back_Donation_Energy_ev	-1.082125
PM7_Electrophilicity_ev	2.611212920180201
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1c(c(cc2c1ncn2C3C(C(C(O3)COP(=O)(O)O)O)O)C)C
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cc(C)c(c2)C)COP(=O)(O)O
InChI	1/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C14H19N2O7P/c1-7-3-9-10(4-8(7)2)16(6-15-9)14-13(18)12(17)11(23-14)5-22-24(19,20)21/h3-4,6,11-14,17-18H,5H2,1-2H3,(H2,19,20,21)/t11-,12-,13-,14+/m1/s1
AuxInfo	1/1/N:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,19,20,17,21,22,23,18,24/E:(19,20,21)/F:12,13,1,2,14,3,4,5,6,7,10,8,9,11,15,16,19,20,21,22,17,23,18,24/E:(19,20)/rA:43cCCCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2s4;s1;s2d6;;s8;s8;s9;s4;s5;s10;d3s6;s3s7s11;;s10s11;s8;s9;;;s14;d17s21s22s23;s1;s2;s3;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s19;s20;s21;s22;/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;7.7739,-.9159,0;3.9208,1.8598,0;3.5473,5.1373,0;1.3589,3.2648,0;6.3615,-.8453,0;7.8445,.4966,0;6.432,.5671,0;7.103,-.1744,0;.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;6.4666,-1.3341,0;7.7393,.9854,0;
Duplicates	DB02030
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02030.sdf