CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108613_p0_t0 (9227)

Formula C₁₀H₁₄N₄O₂S

MW 254.31

InChIKey ARQDBOVVOYEJFM-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 1.9868

PSA 91.83

MR 71.6914

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.98866

PM7_Total_Energy_ev -2928.93216

PM7_Electronic_Energy_ev -18580.2586

PM7_Dipole_Debye 10.89459

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.98

PM7_LUMO_Energy_ev -0.863

PM7_COSMO_Area_square_ang 268.63

PM7_COSMO_Volue_cubic_ang 281.06

PM7_Electron_Affinity_ev 0.863

PM7_Ionization_Energy_ev 9.98

PM7_Energy_Gap_ev 9.117

PM7_Global_Hardness_ev 4.5585

PM7_Global_Softness_ev 0.21937040693210486

PM7_Chemical_Potential_ev -5.4215

PM7_Electronigativity_ev 5.4215

PM7_Back_Donation_Energy_ev -1.139625

PM7_Electrophilicity_ev 3.2239401393002085

OPENEYE_Name ~{N}-butyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-amine

SMILES c1cncc2c1NC(=NS2(=O)=O)NCCCC

Canonical_SMILES CCCCNC1=NS(=O)(=O)c2c(N1)ccnc2

InChI 1/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)

AuxInfo 1/1/N:7,8,9,1,10,2,3,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.0591,1.0511,0;7.5614,1.9185,0;8.2439,1.7337,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL108613_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.sdf

Formula	C₁₀H₁₄N₄O₂S
MW	254.31
InChIKey	ARQDBOVVOYEJFM-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	1.9868
PSA	91.83
MR	71.6914
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.98866
PM7_Total_Energy_ev	-2928.93216
PM7_Electronic_Energy_ev	-18580.2586
PM7_Dipole_Debye	10.89459
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.98
PM7_LUMO_Energy_ev	-0.863
PM7_COSMO_Area_square_ang	268.63
PM7_COSMO_Volue_cubic_ang	281.06
PM7_Electron_Affinity_ev	0.863
PM7_Ionization_Energy_ev	9.98
PM7_Energy_Gap_ev	9.117
PM7_Global_Hardness_ev	4.5585
PM7_Global_Softness_ev	0.21937040693210486
PM7_Chemical_Potential_ev	-5.4215
PM7_Electronigativity_ev	5.4215
PM7_Back_Donation_Energy_ev	-1.139625
PM7_Electrophilicity_ev	3.2239401393002085
OPENEYE_Name	~{N}-butyl-1,1-dioxo-4~{H}-pyrido[4,3-e][1,2,4]thiadiazin-3-amine
SMILES	c1cncc2c1NC(=NS2(=O)=O)NCCCC
Canonical_SMILES	CCCCNC1=NS(=O)(=O)c2c(N1)ccnc2
InChI	1/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C10H14N4O2S/c1-2-3-5-12-10-13-8-4-6-11-7-9(8)17(15,16)14-10/h4,6-7H,2-3,5H2,1H3,(H2,12,13,14)
AuxInfo	1/1/N:7,8,9,1,10,2,3,4,5,6,11,14,13,12,15,16,17/E:(15,16)/F:m/E:m/CRV:17.6/rA:31nCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;s7;s8;s9;s2d3;d6;s4s6;s6s10;;;s5s12d15d16;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;7.8102,1.4848,0;6.9429,.9871,0;6.0755,.4895,0;5.2081,-.0082,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;8.0591,1.0511,0;7.5614,1.9185,0;8.2439,1.7337,0;7.1917,.5535,0;6.694,1.4208,0;6.3243,.0558,0;5.8267,.9231,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL108613_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108613_p0_t0.sdf