CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04128 (4426)

Formula C₉H₁₄N₄O₇

MW 290.23

InChIKey YMWIHKCBRFEJMH-ATKJWHQRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.04

logP -2.979

PSA 188.1

MR 66.3193

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.29202

PM7_Total_Energy_ev -4104.60758

PM7_Electronic_Energy_ev -25952.46936

PM7_Dipole_Debye 8.20151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 289.39

PM7_COSMO_Volue_cubic_ang 310.44

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -5.516

PM7_Electronigativity_ev 5.516

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 3.7479990145356

OPENEYE_Name 5-nitroso-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

Canonical_SMILES OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N=O)O)O)O

InChI 1/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)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/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

AuxInfo 1/1/N:5,6,7,8,1,9,2,3,4,13,11,12,10,17,18,19,20,14,15,16/F:m/rA:34cCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s1;s2s4;s3s4;s2s5;d3;d4;d10;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s11;s12;s13;s17;s18;s19;s20;/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;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;-.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 DB04128

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.sdf

Formula	C₉H₁₄N₄O₇
MW	290.23
InChIKey	YMWIHKCBRFEJMH-ATKJWHQRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.04
logP	-2.979
PSA	188.1
MR	66.3193
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.29202
PM7_Total_Energy_ev	-4104.60758
PM7_Electronic_Energy_ev	-25952.46936
PM7_Dipole_Debye	8.20151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	289.39
PM7_COSMO_Volue_cubic_ang	310.44
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-5.516
PM7_Electronigativity_ev	5.516
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	3.7479990145356
OPENEYE_Name	5-nitroso-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
Canonical_SMILES	OC[C@H]([C@H]([C@H](CNc1[nH]c(=O)[nH]c(=O)c1N=O)O)O)O
InChI	1/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)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/C9H14N4O7/c14-2-4(16)6(17)3(15)1-10-7-5(13-20)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
AuxInfo	1/1/N:5,6,7,8,1,9,2,3,4,13,11,12,10,17,18,19,20,14,15,16/F:m/rA:34cCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s7s8;s1;s2s4;s3s4;s2s5;d3;d4;d10;s6;s7;s8;s9;s5;s5;s6;s6;s7;s8;s9;s11;s12;s13;s17;s18;s19;s20;/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;-.8653,-.5012,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;2.6023,1.5026,0;-.864,-1.5012,0;-.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	DB04128
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04128.sdf