CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI26831 (7543)

Formula C₂H₆N₄O₄S

MW 182.15

InChIKey NRCPVGIMMWPWGT-AZLRSVLENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.8

logP 0.831

PSA 152.76

MR 32.8882

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.84985

PM7_Total_Energy_ev -2430.41323

PM7_Electronic_Energy_ev -11458.80653

PM7_Dipole_Debye 4.80293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 174.58

PM7_COSMO_Volue_cubic_ang 174.03

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 10.664

PM7_Global_Hardness_ev 5.332

PM7_Global_Softness_ev 0.18754688672168043

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -1.333

PM7_Electrophilicity_ev 2.767956582895724

OPENEYE_Name carbamoylsulfamoylurea

SMILES C(=O)(N)NS(=O)(=O)NC(=O)N

Canonical_SMILES NC(=O)NS(=O)(=O)NC(=O)N

InChI 1/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/f/h5-6H,3-4H2

InChI_3D 1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:11.6/rA:17nCCNNNNOOOOSHHHHHH/rB:;s1;s2;s1;s2;d1;d2;;;s5s6d9d10;s3;s3;s4;s4;s5;s6;/rC:;1.5,2.5981,0;-.5,-.866,0;2,3.4641,0;-.5,.866,0;.5,2.5981,0;1,0,0;2,1.7321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;2.5,3.4641,0;1.75,3.8971,0;-1,.866,0;.25,3.0311,0;

Duplicates ChEBI26831

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.sdf

Formula	C₂H₆N₄O₄S
MW	182.15
InChIKey	NRCPVGIMMWPWGT-AZLRSVLENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.8
logP	0.831
PSA	152.76
MR	32.8882
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.84985
PM7_Total_Energy_ev	-2430.41323
PM7_Electronic_Energy_ev	-11458.80653
PM7_Dipole_Debye	4.80293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	174.58
PM7_COSMO_Volue_cubic_ang	174.03
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	10.664
PM7_Global_Hardness_ev	5.332
PM7_Global_Softness_ev	0.18754688672168043
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-1.333
PM7_Electrophilicity_ev	2.767956582895724
OPENEYE_Name	carbamoylsulfamoylurea
SMILES	C(=O)(N)NS(=O)(=O)NC(=O)N
Canonical_SMILES	NC(=O)NS(=O)(=O)NC(=O)N
InChI	1/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)/f/h5-6H,3-4H2
InChI_3D	1S/C2H6N4O4S/c3-1(7)5-11(9,10)6-2(4)8/h(H3,3,5,7)(H3,4,6,8)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/CRV:11.6/rA:17nCCNNNNOOOOSHHHHHH/rB:;s1;s2;s1;s2;d1;d2;;;s5s6d9d10;s3;s3;s4;s4;s5;s6;/rC:;1.5,2.5981,0;-.5,-.866,0;2,3.4641,0;-.5,.866,0;.5,2.5981,0;1,0,0;2,1.7321,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;-.25,-1.299,0;-1,-.866,0;2.5,3.4641,0;1.75,3.8971,0;-1,.866,0;.25,3.0311,0;
Duplicates	ChEBI26831
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000026750-0000026999/ChEBI26831.sdf