CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14173_s0 (11840)

Formula C₈H₁₄N₄O₇

MW 278.22

InChIKey SOROIESOUPGGFO-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.44

logP -3.3458

PSA 153.88

MR 63.8009

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.76184

PM7_Total_Energy_ev -3983.70222

PM7_Electronic_Energy_ev -25992.00958

PM7_Dipole_Debye 3.77159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 267.83

PM7_COSMO_Volue_cubic_ang 295.64

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 9.381

PM7_Global_Hardness_ev 4.6905

PM7_Global_Softness_ev 0.21319688732544506

PM7_Chemical_Potential_ev -5.1665

PM7_Electronigativity_ev 5.1665

PM7_Back_Donation_Energy_ev -1.172625

PM7_Electrophilicity_ev 2.845402648971325

OPENEYE_Name 1-[(4~{R})-1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea

SMILES C1(=O)C(N(C(=O)N1CO)CO)N(C(=O)NCO)CO

Canonical_SMILES OCNC(=O)N([C@H]1C(=O)N(C(=O)N1CO)CO)CO

InChI 1/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)/f/h9H

InChI_3D 1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)/t5-/m1/s1

AuxInfo 1/1/N:7,8,6,5,4,1,3,2,11,12,10,9,18,19,17,16,13,15,14/F:m/rA:33cCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;;;;;s1s2s5;s2s4s6;s3s7;s3s4s8;d1;d2;d3;s5;s6;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s16;s17;s18;s19;/rC:;1.3131,.9519,0;-2.0108,-.7533,0;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;-3.0298,-2.154,0;-2.7143,.8294,0;1.0014,0,0;.5007,1.5426,0;-2.9246,-1.1595,0;-1.9057,.2411,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.2022,-1.3416,0;2.1751,-1.6194,0;.4976,3.5426,0;-3.1349,-3.1484,0;-3.5229,1.4177,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;-.0008,2.5418,0;.9992,2.5434,0;-2.5325,-2.2065,0;-3.527,-2.1014,0;-2.4202,1.2337,0;-3.0084,.4251,0;-3.3289,-.8654,0;2.6724,-1.5677,0;.0642,3.7919,0;-2.7306,-3.4426,0;-3.4704,1.9149,0;

Duplicates DB14173_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.sdf

Formula	C₈H₁₄N₄O₇
MW	278.22
InChIKey	SOROIESOUPGGFO-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.44
logP	-3.3458
PSA	153.88
MR	63.8009
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.76184
PM7_Total_Energy_ev	-3983.70222
PM7_Electronic_Energy_ev	-25992.00958
PM7_Dipole_Debye	3.77159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	267.83
PM7_COSMO_Volue_cubic_ang	295.64
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	9.381
PM7_Global_Hardness_ev	4.6905
PM7_Global_Softness_ev	0.21319688732544506
PM7_Chemical_Potential_ev	-5.1665
PM7_Electronigativity_ev	5.1665
PM7_Back_Donation_Energy_ev	-1.172625
PM7_Electrophilicity_ev	2.845402648971325
OPENEYE_Name	1-[(4~{R})-1,3-bis(hydroxymethyl)-2,5-dioxo-imidazolidin-4-yl]-1,3-bis(hydroxymethyl)urea
SMILES	C1(=O)C(N(C(=O)N1CO)CO)N(C(=O)NCO)CO
Canonical_SMILES	OCNC(=O)N([C@H]1C(=O)N(C(=O)N1CO)CO)CO
InChI	1/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)/f/h9H
InChI_3D	1S/C8H14N4O7/c13-1-9-7(18)10(2-14)5-6(17)12(4-16)8(19)11(5)3-15/h5,13-16H,1-4H2,(H,9,18)/t5-/m1/s1
AuxInfo	1/1/N:7,8,6,5,4,1,3,2,11,12,10,9,18,19,17,16,13,15,14/F:m/rA:33cCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHH/rB:;;s1;;;;;s1s2s5;s2s4s6;s3s7;s3s4s8;d1;d2;d3;s5;s6;s7;s8;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s16;s17;s18;s19;/rC:;1.3131,.9519,0;-2.0108,-.7533,0;-.3065,.9519,0;1.5883,-.8097,0;.4992,2.5426,0;-3.0298,-2.154,0;-2.7143,.8294,0;1.0014,0,0;.5007,1.5426,0;-2.9246,-1.1595,0;-1.9057,.2411,0;-.5889,-.8082,0;2.2646,1.2597,0;-1.2022,-1.3416,0;2.1751,-1.6194,0;.4976,3.5426,0;-3.1349,-3.1484,0;-3.5229,1.4177,0;-.5571,1.3846,0;1.9931,-.5163,0;1.1834,-1.1031,0;-.0008,2.5418,0;.9992,2.5434,0;-2.5325,-2.2065,0;-3.527,-2.1014,0;-2.4202,1.2337,0;-3.0084,.4251,0;-3.3289,-.8654,0;2.6724,-1.5677,0;.0642,3.7919,0;-2.7306,-3.4426,0;-3.4704,1.9149,0;
Duplicates	DB14173_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14173_s0.sdf