CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00428 (430)

Formula C₈H₁₅N₃O₇

MW 265.22

InChIKey ZSJLQEPLLKMAKR-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP -2.5

PSA 151.92

MR 55.2129

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.76478

PM7_Total_Energy_ev -3809.128

PM7_Electronic_Energy_ev -23921.83572

PM7_Dipole_Debye 1.71242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.183

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 266.66

PM7_COSMO_Volue_cubic_ang 290.44

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 10.183

PM7_Energy_Gap_ev 8.768

PM7_Global_Hardness_ev 4.384

PM7_Global_Softness_ev 0.2281021897810219

PM7_Chemical_Potential_ev -5.799

PM7_Electronigativity_ev 5.799

PM7_Back_Donation_Energy_ev -1.096

PM7_Electrophilicity_ev 3.835355953467153

OPENEYE_Name 1-methyl-1-nitroso-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]urea

SMILES C(=O)(NC1C(C(C(OC1O)CO)O)O)N(C)N=O

Canonical_SMILES OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)N(N=O)C

InChI 1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/f/h9H

InChI_3D 1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1

AuxInfo 1/1/N:7,8,5,2,4,3,6,1,10,9,11,18,16,15,17,12,13,14/F:m/rA:33cCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s5;;s1s2;s1s7s9;d1;d9;s5s6;s3;s4;s6;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s10;s15;s16;s17;s18;/rC:-2.1922,-.6184,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.8881,-2.3236,0;1.4725,3.1448,0;-3.5168,-1.7343,0;-1.2077,-.4429,0;-2.5324,-1.5588,0;-2.8364,.1464,0;-3.857,-2.6747,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.5057,-2.0014,0;-2.2705,-2.6457,0;-1.566,-2.706,0;1.0033,3.3177,0;1.9417,2.9719,0;-.8856,-.8253,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;

Duplicates DB00428

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.sdf

Formula	C₈H₁₅N₃O₇
MW	265.22
InChIKey	ZSJLQEPLLKMAKR-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	-2.5
PSA	151.92
MR	55.2129
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.76478
PM7_Total_Energy_ev	-3809.128
PM7_Electronic_Energy_ev	-23921.83572
PM7_Dipole_Debye	1.71242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.183
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	266.66
PM7_COSMO_Volue_cubic_ang	290.44
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	10.183
PM7_Energy_Gap_ev	8.768
PM7_Global_Hardness_ev	4.384
PM7_Global_Softness_ev	0.2281021897810219
PM7_Chemical_Potential_ev	-5.799
PM7_Electronigativity_ev	5.799
PM7_Back_Donation_Energy_ev	-1.096
PM7_Electrophilicity_ev	3.835355953467153
OPENEYE_Name	1-methyl-1-nitroso-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]urea
SMILES	C(=O)(NC1C(C(C(OC1O)CO)O)O)N(C)N=O
Canonical_SMILES	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)N(N=O)C
InChI	1/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/f/h9H
InChI_3D	1S/C8H15N3O7/c1-11(10-17)8(16)9-4-6(14)5(13)3(2-12)18-7(4)15/h3-7,12-15H,2H2,1H3,(H,9,16)/t3-,4-,5-,6-,7+/m1/s1
AuxInfo	1/1/N:7,8,5,2,4,3,6,1,10,9,11,18,16,15,17,12,13,14/F:m/rA:33cCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;;s5;;s1s2;s1s7s9;d1;d9;s5s6;s3;s4;s6;s8;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s10;s15;s16;s17;s18;/rC:-2.1922,-.6184,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.8881,-2.3236,0;1.4725,3.1448,0;-3.5168,-1.7343,0;-1.2077,-.4429,0;-2.5324,-1.5588,0;-2.8364,.1464,0;-3.857,-2.6747,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;-2.5903,1.1954,0;1.8182,4.0831,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-1.5057,-2.0014,0;-2.2705,-2.6457,0;-1.566,-2.706,0;1.0033,3.3177,0;1.9417,2.9719,0;-.8856,-.8253,0;.9521,-1.8113,0;2.9122,.4164,0;-2.9125,1.5778,0;1.4983,4.4674,0;
Duplicates	DB00428
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00428.sdf