CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2953 (936)

Formula C₁₀H₁₂N₃O₃PS₂

MW 317.32

InChIKey CJJOSEISRRTUQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 2.6501

PSA 133.44

MR 80.003

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.27748

PM7_Total_Energy_ev -3363.82404

PM7_Electronic_Energy_ev -22319.57179

PM7_Dipole_Debye 3.95123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 282.31

PM7_COSMO_Volue_cubic_ang 341.1

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.348

PM7_Global_Hardness_ev 3.674

PM7_Global_Softness_ev 0.2721829069134458

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.9185

PM7_Electrophilicity_ev 3.4268268916712032

OPENEYE_Name 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one

SMILES c1ccc2c(c1)c(=O)n(nn2)CSP(=S)(OC)OC

Canonical_SMILES COP(=S)(SCn1nnc2c(c1=O)cccc2)OC

InChI 1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

InChI_3D 1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13,14,15,16,17,18,19/E:(1,2)(15,16)/rA:31nCCCCCCCCCCNNNOOOPSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s6;d11;s7s10s12;d7;s8;s9;s15s16;d17;s10s17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-7.8121,3.491,0;-7.0722,.761,0;-4.3423,1.501,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.9447,2.9935,0;-6.5747,1.6285,0;-6.0772,2.496,0;-5.5797,3.3634,0;-5.2097,1.9985,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.0609,3.0572,0;-7.5634,3.9247,0;-8.2459,3.7397,0;-7.5059,1.0098,0;-6.6385,.5123,0;-7.3209,.3273,0;-4.0935,1.9347,0;-4.591,1.0673,0;

Duplicates ChEBI2953

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.sdf

Formula	C₁₀H₁₂N₃O₃PS₂
MW	317.32
InChIKey	CJJOSEISRRTUQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	2.6501
PSA	133.44
MR	80.003
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.27748
PM7_Total_Energy_ev	-3363.82404
PM7_Electronic_Energy_ev	-22319.57179
PM7_Dipole_Debye	3.95123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	282.31
PM7_COSMO_Volue_cubic_ang	341.1
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.348
PM7_Global_Hardness_ev	3.674
PM7_Global_Softness_ev	0.2721829069134458
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.9185
PM7_Electrophilicity_ev	3.4268268916712032
OPENEYE_Name	3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one
SMILES	c1ccc2c(c1)c(=O)n(nn2)CSP(=S)(OC)OC
Canonical_SMILES	COP(=S)(SCn1nnc2c(c1=O)cccc2)OC
InChI	1/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
InChI_3D	1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,5,6,7,11,12,13,14,15,16,17,18,19/E:(1,2)(15,16)/rA:31nCCCCCCCCCCNNNOOOPSSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s6;d11;s7s10s12;d7;s8;s9;s15s16;d17;s10s17;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;/rC:-.0013,1.0057,0;;-.8736,1.5102,0;-.871,-.5011,0;-1.739,1.0035,0;-1.7377,-.0022,0;-2.6069,1.5113,0;-7.8121,3.491,0;-7.0722,.761,0;-4.3423,1.501,0;-2.6069,-.5,0;-3.4748,-.0022,0;-3.4748,1.0035,0;-2.6069,2.5113,0;-6.9447,2.9935,0;-6.5747,1.6285,0;-6.0772,2.496,0;-5.5797,3.3634,0;-5.2097,1.9985,0;.4316,1.2558,0;.433,-.2501,0;-.8749,2.0102,0;-.8711,-1.0011,0;-8.0609,3.0572,0;-7.5634,3.9247,0;-8.2459,3.7397,0;-7.5059,1.0098,0;-6.6385,.5123,0;-7.3209,.3273,0;-4.0935,1.9347,0;-4.591,1.0673,0;
Duplicates	ChEBI2953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2953.sdf