CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2639_s0_p7 (727)

Formula C₆H₉ClN₇O

MW 230.64

InChIKey XSDQTOBWRPYKKA-WCBKCEHJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 1.4852

PSA 158.96

MR 56.1078

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.15647

PM7_Total_Energy_ev -2717.99009

PM7_Electronic_Energy_ev -15523.42089

PM7_Dipole_Debye 9.11146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.327

PM7_LUMO_Energy_ev -4.692

PM7_COSMO_Area_square_ang 232.08

PM7_COSMO_Volue_cubic_ang 236.3

PM7_Electron_Affinity_ev 4.692

PM7_Ionization_Energy_ev 12.327

PM7_Energy_Gap_ev 7.635

PM7_Global_Hardness_ev 3.8175

PM7_Global_Softness_ev 0.26195153896529144

PM7_Chemical_Potential_ev -8.5095

PM7_Electronigativity_ev 8.5095

PM7_Back_Donation_Energy_ev -0.954375

PM7_Electrophilicity_ev 9.484163752455796

OPENEYE_Name [amino-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]methylene]ammonium

SMILES c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N

Canonical_SMILES NC(=[NH2])NC(=O)c1nc(Cl)c(nc1N)N

InChI 1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1/fC6H9ClN7O/h14H,8-11H2/q+1

InChI_3D 1S/C6H9ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h10-11H2,(H,14,15)(H4,8,9,13)

AuxInfo 1/1/N:1,4,2,3,5,6,15,10,11,9,12,7,8,13,14/E:(10,11)/F:m/E:m/rA:24nCCCCCCNNN+NNNNOClHHHHHHHHH/rB:d1;;s3;s1;;s1d4;s2d3;d6;s2;s3;s6;s5s6;d5;s4;s9;s10;s10;s11;s11;s12;s12;s13;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-1.5181,1.8757,0;-3.2501,1.8707,0;.8674,1.5126,0;.8674,-.4976,0;-3.253,2.8707,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.1147,1.3682,0;-2.3826,1.3732,0;-1.521,2.8757,0;2.6023,1.5026,0;-3.6867,3.1195,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.1132,.8682,0;-4.5484,1.617,0;-2.3812,.8732,0;-2.8207,3.122,0;

Duplicates ChEBI2639_s0_p7;ChEBI2640_m1_s0_p7;ChEBI84743_m1_s0_p7;ChEBI84745_m2_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.sdf

Formula	C₆H₉ClN₇O
MW	230.64
InChIKey	XSDQTOBWRPYKKA-WCBKCEHJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	1.4852
PSA	158.96
MR	56.1078
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.15647
PM7_Total_Energy_ev	-2717.99009
PM7_Electronic_Energy_ev	-15523.42089
PM7_Dipole_Debye	9.11146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.327
PM7_LUMO_Energy_ev	-4.692
PM7_COSMO_Area_square_ang	232.08
PM7_COSMO_Volue_cubic_ang	236.3
PM7_Electron_Affinity_ev	4.692
PM7_Ionization_Energy_ev	12.327
PM7_Energy_Gap_ev	7.635
PM7_Global_Hardness_ev	3.8175
PM7_Global_Softness_ev	0.26195153896529144
PM7_Chemical_Potential_ev	-8.5095
PM7_Electronigativity_ev	8.5095
PM7_Back_Donation_Energy_ev	-0.954375
PM7_Electrophilicity_ev	9.484163752455796
OPENEYE_Name	[amino-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]methylene]ammonium
SMILES	c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
Canonical_SMILES	NC(=[NH2])NC(=O)c1nc(Cl)c(nc1N)N
InChI	1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/p+1/fC6H9ClN7O/h14H,8-11H2/q+1
InChI_3D	1S/C6H9ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h10-11H2,(H,14,15)(H4,8,9,13)
AuxInfo	1/1/N:1,4,2,3,5,6,15,10,11,9,12,7,8,13,14/E:(10,11)/F:m/E:m/rA:24nCCCCCCNNN+NNNNOClHHHHHHHHH/rB:d1;;s3;s1;;s1d4;s2d3;d6;s2;s3;s6;s5s6;d5;s4;s9;s10;s10;s11;s11;s12;s12;s13;s9;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-1.5181,1.8757,0;-3.2501,1.8707,0;.8674,1.5126,0;.8674,-.4976,0;-3.253,2.8707,0;-.8653,-.5012,0;2.6001,-.5012,0;-4.1147,1.3682,0;-2.3826,1.3732,0;-1.521,2.8757,0;2.6023,1.5026,0;-3.6867,3.1195,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-4.1132,.8682,0;-4.5484,1.617,0;-2.3812,.8732,0;-2.8207,3.122,0;
Duplicates	ChEBI2639_s0_p7;ChEBI2640_m1_s0_p7;ChEBI84743_m1_s0_p7;ChEBI84745_m2_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p7.sdf