CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04162_t0 (4465)

Formula C₉H₁₄N₄O₈

MW 306.23

InChIKey KSKGHNZSCSCHEQ-ATKJWHQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -4.57

logP -3.0541

PSA 208.33

MR 68.1058

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.2831

PM7_Total_Energy_ev -4399.25381

PM7_Electronic_Energy_ev -28400.51538

PM7_Dipole_Debye 8.43754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.404

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 297.87

PM7_COSMO_Volue_cubic_ang 322.85

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 10.404

PM7_Energy_Gap_ev 9.133

PM7_Global_Hardness_ev 4.5665

PM7_Global_Softness_ev 0.21898609438300667

PM7_Chemical_Potential_ev -5.8375

PM7_Electronigativity_ev 5.8375

PM7_Back_Donation_Energy_ev -1.141625

PM7_Electrophilicity_ev 3.731129557648089

OPENEYE_Name 5-nitro-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidine-2,4-dione

SMILES c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)[N+](=O)[O-]

Canonical_SMILES OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1[N](=O)O)O)O)O

InChI 1/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/f/h10-12H

InChI_3D 1S/C9H15N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H,20,21)(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,12,10,11,13,18,19,20,21,15,16,14,17/E:(20,21)/F:m/E:m/CRV:13.5/rA:35cCCCCCCCCCNNNN+O-OOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s2s5;s1;s13;d3;d4;d13;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;

Duplicates DB04162_t0;DB04162_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.sdf

Formula	C₉H₁₄N₄O₈
MW	306.23
InChIKey	KSKGHNZSCSCHEQ-ATKJWHQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-4.57
logP	-3.0541
PSA	208.33
MR	68.1058
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.2831
PM7_Total_Energy_ev	-4399.25381
PM7_Electronic_Energy_ev	-28400.51538
PM7_Dipole_Debye	8.43754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.404
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	297.87
PM7_COSMO_Volue_cubic_ang	322.85
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	10.404
PM7_Energy_Gap_ev	9.133
PM7_Global_Hardness_ev	4.5665
PM7_Global_Softness_ev	0.21898609438300667
PM7_Chemical_Potential_ev	-5.8375
PM7_Electronigativity_ev	5.8375
PM7_Back_Donation_Energy_ev	-1.141625
PM7_Electrophilicity_ev	3.731129557648089
OPENEYE_Name	5-nitro-6-[[(2~{S},3~{S},4~{R})-2,3,4,5-tetrahydroxypentyl]amino]-1~{H}-pyrimidine-2,4-dione
SMILES	c1(c([nH]c(=O)[nH]c1=O)NCC(C(C(CO)O)O)O)[N+](=O)[O-]
Canonical_SMILES	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1[N](=O)O)O)O)O
InChI	1/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/f/h10-12H
InChI_3D	1S/C9H15N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H,20,21)(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,12,10,11,13,18,19,20,21,15,16,14,17/E:(20,21)/F:m/E:m/CRV:13.5/rA:35cCCCCCCCCCNNNN+O-OOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s2s4;s3s4;s2s5;s1;s13;d3;d4;d13;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;s18;s19;s20;s21;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.8704,2.5026,0;-.8819,6.5026,0;-.8732,3.5026,0;-.879,5.5026,0;-.8761,4.5026,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;-.8653,-.5012,0;-.864,-1.5012,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.732,-.0024,0;-.8848,7.5026,0;.1268,3.5055,0;.121,5.5055,0;-1.8761,4.4997,0;-1.3704,2.5011,0;-.3704,2.504,0;-1.3819,6.5011,0;-.3819,6.504,0;-1.3732,3.5011,0;-1.379,5.5011,0;-.3761,4.504,0;.8674,2.0126,0;2.1675,-.2506,0;-1.2998,1.2513,0;-1.3185,7.7513,0;.378,3.0732,0;.3697,5.9392,0;-2.1249,4.066,0;
Duplicates	DB04162_t0;DB04162_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04162_t0.sdf