CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9735 (4482)

Formula C₇H₁₆N₈O₄

MW 276.25

InChIKey NORSOBXRJTUXCY-NFUHUBCINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 8

HB_Acceptor 4

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.29

logP 0.5399

PSA 192.5

MR 60.344

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.66628

PM7_Total_Energy_ev -3748.43541

PM7_Electronic_Energy_ev -22628.28769

PM7_Dipole_Debye 7.95754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.868

PM7_LUMO_Energy_ev 0.739

PM7_COSMO_Area_square_ang 306

PM7_COSMO_Volue_cubic_ang 305.48

PM7_Electron_Affinity_ev -0.739

PM7_Ionization_Energy_ev 9.868

PM7_Energy_Gap_ev 10.607

PM7_Global_Hardness_ev 5.3035

PM7_Global_Softness_ev 0.18855472800980486

PM7_Chemical_Potential_ev -4.5645

PM7_Electronigativity_ev 4.5645

PM7_Back_Donation_Energy_ev -1.325875

PM7_Electrophilicity_ev 1.9642368483077213

OPENEYE_Name 1-(ureidomethyl)-3-[(ureidomethylcarbamoylamino)methyl]urea

SMILES C(=O)(N)NCNC(=O)NCNC(=O)NCNC(=O)N

Canonical_SMILES O=C(NCNC(=O)N)NCNC(=O)NCNC(=O)N

InChI 1/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)/f/h10-15H,8-9H2

InChI_3D 1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)

AuxInfo 1/1/N:5,6,7,1,2,3,4,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/gE:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3s7;s4s7;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;1.5,9.5263,0;0,3.4641,0;0,6.9282,0;0,1.7321,0;0,8.6603,0;0,5.1962,0;-.5,-.866,0;2,10.3923,0;-.5,.866,0;.5,9.5263,0;.5,2.5981,0;-.5,7.7942,0;.5,4.3301,0;-.5,6.0622,0;1,0,0;2,8.6603,0;-1,3.4641,0;1,6.9282,0;.433,1.4821,0;-.433,1.9821,0;-.433,8.9103,0;.433,8.4103,0;.433,5.4462,0;-.433,4.9462,0;-.25,-1.299,0;-1,-.866,0;2.5,10.3923,0;1.75,10.8253,0;-1,.866,0;.25,9.9593,0;1,2.5981,0;-1,7.7942,0;1,4.3301,0;-1,6.0622,0;

Duplicates ChEBI9735

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.sdf

Formula	C₇H₁₆N₈O₄
MW	276.25
InChIKey	NORSOBXRJTUXCY-NFUHUBCINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	8
HB_Acceptor	4
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.29
logP	0.5399
PSA	192.5
MR	60.344
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.66628
PM7_Total_Energy_ev	-3748.43541
PM7_Electronic_Energy_ev	-22628.28769
PM7_Dipole_Debye	7.95754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.868
PM7_LUMO_Energy_ev	0.739
PM7_COSMO_Area_square_ang	306
PM7_COSMO_Volue_cubic_ang	305.48
PM7_Electron_Affinity_ev	-0.739
PM7_Ionization_Energy_ev	9.868
PM7_Energy_Gap_ev	10.607
PM7_Global_Hardness_ev	5.3035
PM7_Global_Softness_ev	0.18855472800980486
PM7_Chemical_Potential_ev	-4.5645
PM7_Electronigativity_ev	4.5645
PM7_Back_Donation_Energy_ev	-1.325875
PM7_Electrophilicity_ev	1.9642368483077213
OPENEYE_Name	1-(ureidomethyl)-3-[(ureidomethylcarbamoylamino)methyl]urea
SMILES	C(=O)(N)NCNC(=O)NCNC(=O)NCNC(=O)N
Canonical_SMILES	O=C(NCNC(=O)N)NCNC(=O)NCNC(=O)N
InChI	1/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)/f/h10-15H,8-9H2
InChI_3D	1S/C7H16N8O4/c8-4(16)10-1-12-6(18)14-3-15-7(19)13-2-11-5(9)17/h1-3H2,(H3,8,10,16)(H3,9,11,17)(H2,12,14,18)(H2,13,15,19)
AuxInfo	1/1/N:5,6,7,1,2,3,4,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/gE:(1,2)(3,4)/F:m/E:m/rA:35nCCCCCCCNNNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s1s5;s2s6;s3s5;s4s6;s3s7;s4s7;d1;d2;d3;d4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;1.5,9.5263,0;0,3.4641,0;0,6.9282,0;0,1.7321,0;0,8.6603,0;0,5.1962,0;-.5,-.866,0;2,10.3923,0;-.5,.866,0;.5,9.5263,0;.5,2.5981,0;-.5,7.7942,0;.5,4.3301,0;-.5,6.0622,0;1,0,0;2,8.6603,0;-1,3.4641,0;1,6.9282,0;.433,1.4821,0;-.433,1.9821,0;-.433,8.9103,0;.433,8.4103,0;.433,5.4462,0;-.433,4.9462,0;-.25,-1.299,0;-1,-.866,0;2.5,10.3923,0;1.75,10.8253,0;-1,.866,0;.25,9.9593,0;1,2.5981,0;-1,7.7942,0;1,4.3301,0;-1,6.0622,0;
Duplicates	ChEBI9735
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9735.sdf