CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03079 (3355)

Formula C₁₂H₁₅N₂O₇P

MW 330.23

InChIKey YPYFPLLZCVEYCS-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

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 -0.94

logP -0.2352

PSA 144.08

MR 73.5897

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -301.72515

PM7_Total_Energy_ev -4293.36045

PM7_Electronic_Energy_ev -29381.99744

PM7_Dipole_Debye 5.6342

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 302.35

PM7_COSMO_Volue_cubic_ang 345.17

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.95

PM7_Electronigativity_ev 4.95

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.800925925925926

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

SMILES c1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cccc2)COP(=O)(O)O

InChI 1/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1

AuxInfo 1/1/N:1,2,3,4,12,5,6,7,10,8,9,11,13,14,17,18,15,19,20,21,16,22/E:(17,18,19)/F:1,2,3,4,12,5,6,7,10,8,9,11,13,14,17,18,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;s8;s9;s10;d5s6;s5s7s11;;s10s11;s8;s9;;;s12;d15s19s20s21;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0029,2.2678,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7739,-.9159,0;3.9209,1.8598,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.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;2.5139,2.3721,0;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 DB03079

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.sdf

Formula	C₁₂H₁₅N₂O₇P
MW	330.23
InChIKey	YPYFPLLZCVEYCS-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
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	-0.94
logP	-0.2352
PSA	144.08
MR	73.5897
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-301.72515
PM7_Total_Energy_ev	-4293.36045
PM7_Electronic_Energy_ev	-29381.99744
PM7_Dipole_Debye	5.6342
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	302.35
PM7_COSMO_Volue_cubic_ang	345.17
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.95
PM7_Electronigativity_ev	4.95
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.800925925925926
OPENEYE_Name	[(2~{R},3~{S},4~{R},5~{S})-5-(benzimidazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
SMILES	c1ccc2c(c1)ncn2C3C(C(C(O3)COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@H](O[C@@H]1n1cnc2c1cccc2)COP(=O)(O)O
InChI	1/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C12H15N2O7P/c15-10-9(5-20-22(17,18)19)21-12(11(10)16)14-6-13-7-3-1-2-4-8(7)14/h1-4,6,9-12,15-16H,5H2,(H2,17,18,19)/t9-,10-,11-,12+/m1/s1
AuxInfo	1/1/N:1,2,3,4,12,5,6,7,10,8,9,11,13,14,17,18,15,19,20,21,16,22/E:(17,18,19)/F:1,2,3,4,12,5,6,7,10,8,9,11,13,14,17,18,19,20,15,21,16,22/E:(17,18)/rA:37cCCCCCCCCCCCCNNOOOOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;s8;s9;s10;d5s6;s5s7s11;;s10s11;s8;s9;;;s12;d15s19s20s21;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s17;s18;s19;s20;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;4.0883,3.473,0;3.1089,3.2638,0;4.5869,2.6063,0;3.0029,2.2678,0;5.7611,1.3086,0;2.6938,-.3126,0;2.6938,1.3168,0;7.7739,-.9159,0;3.9209,1.8598,0;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;-.4327,-.2506,0;-.4337,1.2545,0;.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;2.5139,2.3721,0;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	DB03079
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03079.sdf