CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196946_t0 (2539794)

Formula C₁₃H₁₀N₄O₂S

MW 286.31

InChIKey KXCIPVAPISLTNZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 3.6128

PSA 113.63

MR 78.6085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.67852

PM7_Total_Energy_ev -3239.57307

PM7_Electronic_Energy_ev -21523.46798

PM7_Dipole_Debye 3.47714

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -2.665

PM7_COSMO_Area_square_ang 282.66

PM7_COSMO_Volue_cubic_ang 312.93

PM7_Electron_Affinity_ev 2.665

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 6.276

PM7_Global_Hardness_ev 3.138

PM7_Global_Softness_ev 0.3186743148502231

PM7_Chemical_Potential_ev -5.803

PM7_Electronigativity_ev 5.803

PM7_Back_Donation_Energy_ev -0.7845

PM7_Electrophilicity_ev 5.365648342893563

OPENEYE_Name 2-ethylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline

SMILES c1cncc2c1c(c3c(c2)cnc(n3)SCC)[N+](=O)[O-]

Canonical_SMILES CCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1

InChI 1/C13H10N4O2S/c1-2-20-13-15-7-9-5-8-6-14-4-3-10(8)12(17(18)19)11(9)16-13/h3-7H,2H2,1H3

InChI_3D 1S/C13H11N4O2S/c1-2-20-13-15-7-9-5-8-6-14-4-3-10(8)12(17(18)19)11(9)16-13/h3-7H,2H2,1H3,(H,18,19)

AuxInfo 1/0/N:12,13,1,3,2,4,5,7,8,6,9,10,11,14,15,16,17,18,19,20/E:(18,19)/CRV:17.5/rA:30nCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s3d4;s5d11;d9s11;s10;s17;d17;s11s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-6.0887,2.4947,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-3.4842,2.0016,0;-1.7522,2.0062,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-5.5887,2.4961,0;-6.5887,2.4932,0;-6.0901,2.9947,0;-6.5858,1.4932,0;-5.5858,1.4961,0;

Duplicates CHEMBL5196946_t0;CHEMBL5196946_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.sdf

Formula	C₁₃H₁₀N₄O₂S
MW	286.31
InChIKey	KXCIPVAPISLTNZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	3.6128
PSA	113.63
MR	78.6085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.67852
PM7_Total_Energy_ev	-3239.57307
PM7_Electronic_Energy_ev	-21523.46798
PM7_Dipole_Debye	3.47714
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-2.665
PM7_COSMO_Area_square_ang	282.66
PM7_COSMO_Volue_cubic_ang	312.93
PM7_Electron_Affinity_ev	2.665
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	6.276
PM7_Global_Hardness_ev	3.138
PM7_Global_Softness_ev	0.3186743148502231
PM7_Chemical_Potential_ev	-5.803
PM7_Electronigativity_ev	5.803
PM7_Back_Donation_Energy_ev	-0.7845
PM7_Electrophilicity_ev	5.365648342893563
OPENEYE_Name	2-ethylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SCC)[N+](=O)[O-]
Canonical_SMILES	CCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1
InChI	1/C13H10N4O2S/c1-2-20-13-15-7-9-5-8-6-14-4-3-10(8)12(17(18)19)11(9)16-13/h3-7H,2H2,1H3
InChI_3D	1S/C13H11N4O2S/c1-2-20-13-15-7-9-5-8-6-14-4-3-10(8)12(17(18)19)11(9)16-13/h3-7H,2H2,1H3,(H,18,19)
AuxInfo	1/0/N:12,13,1,3,2,4,5,7,8,6,9,10,11,14,15,16,17,18,19,20/E:(18,19)/CRV:17.5/rA:30nCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s3d4;s5d11;d9s11;s10;s17;d17;s11s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;/rC:-.8739,.5065,0;-2.6116,-1.5073,0;;-.8732,-1.5097,0;-4.3475,-1.5062,0;-1.7419,-.0006,0;-1.7416,-1.0087,0;-3.4783,-1.0084,0;-3.4796,-.0028,0;-2.6142,.5039,0;-5.2154,-.0028,0;-6.0887,2.4947,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-3.4842,2.0016,0;-1.7522,2.0062,0;-6.0829,.4947,0;-.8748,1.0065,0;-2.6121,-2.0073,0;.4332,.2497,0;-.8737,-2.0097,0;-4.3477,-2.0062,0;-5.5887,2.4961,0;-6.5887,2.4932,0;-6.0901,2.9947,0;-6.5858,1.4932,0;-5.5858,1.4961,0;
Duplicates	CHEMBL5196946_t0;CHEMBL5196946_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196946_t0.sdf