CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198391_t0 (2541313)

Formula C₁₅H₁₄N₄O₂S

MW 314.36

InChIKey DSJVWZMZNMIHAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 5

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 1.7

logP 4.393

PSA 113.63

MR 88.2225

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.09842

PM7_Total_Energy_ev -3539.4704

PM7_Electronic_Energy_ev -24919.61098

PM7_Dipole_Debye 3.39758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -2.657

PM7_COSMO_Area_square_ang 321.07

PM7_COSMO_Volue_cubic_ang 356.37

PM7_Electron_Affinity_ev 2.657

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 6.263

PM7_Global_Hardness_ev 3.1315

PM7_Global_Softness_ev 0.3193357815743254

PM7_Chemical_Potential_ev -5.7885

PM7_Electronigativity_ev 5.7885

PM7_Back_Donation_Energy_ev -0.782875

PM7_Electrophilicity_ev 5.349949265527703

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

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

Canonical_SMILES CCCCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1

InChI 1/C15H14N4O2S/c1-2-3-6-22-15-17-9-11-7-10-8-16-5-4-12(10)14(19(20)21)13(11)18-15/h4-5,7-9H,2-3,6H2,1H3

InChI_3D 1S/C15H15N4O2S/c1-2-3-6-22-15-17-9-11-7-10-8-16-5-4-12(10)14(19(20)21)13(11)18-15/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)

AuxInfo 1/0/N:12,13,14,1,3,15,2,4,5,7,8,6,9,10,11,16,17,18,19,20,21,22/E:(20,21)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s14;s3d4;s5d11;d9s11;s10;s19;d19;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;/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;-6.0944,4.4947,0;-6.0915,3.4947,0;-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;-5.5944,4.4961,0;-6.5944,4.4932,0;-6.0959,4.9947,0;-6.5915,3.4932,0;-5.5915,3.4961,0;-6.5887,2.4932,0;-5.5887,2.4961,0;-6.5858,1.4932,0;-5.5858,1.4961,0;

Duplicates CHEMBL5198391_t0;CHEMBL5198391_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.sdf

Formula	C₁₅H₁₄N₄O₂S
MW	314.36
InChIKey	DSJVWZMZNMIHAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	5
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	1.7
logP	4.393
PSA	113.63
MR	88.2225
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.09842
PM7_Total_Energy_ev	-3539.4704
PM7_Electronic_Energy_ev	-24919.61098
PM7_Dipole_Debye	3.39758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-2.657
PM7_COSMO_Area_square_ang	321.07
PM7_COSMO_Volue_cubic_ang	356.37
PM7_Electron_Affinity_ev	2.657
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	6.263
PM7_Global_Hardness_ev	3.1315
PM7_Global_Softness_ev	0.3193357815743254
PM7_Chemical_Potential_ev	-5.7885
PM7_Electronigativity_ev	5.7885
PM7_Back_Donation_Energy_ev	-0.782875
PM7_Electrophilicity_ev	5.349949265527703
OPENEYE_Name	2-butylsulfanyl-10-nitro-pyrido[3,4-g]quinazoline
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1
InChI	1/C15H14N4O2S/c1-2-3-6-22-15-17-9-11-7-10-8-16-5-4-12(10)14(19(20)21)13(11)18-15/h4-5,7-9H,2-3,6H2,1H3
InChI_3D	1S/C15H15N4O2S/c1-2-3-6-22-15-17-9-11-7-10-8-16-5-4-12(10)14(19(20)21)13(11)18-15/h4-5,7-9H,2-3,6H2,1H3,(H,20,21)
AuxInfo	1/0/N:12,13,14,1,3,15,2,4,5,7,8,6,9,10,11,16,17,18,19,20,21,22/E:(20,21)/CRV:19.5/rA:36nCCCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s14;s3d4;s5d11;d9s11;s10;s19;d19;s11s15;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;/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;-6.0944,4.4947,0;-6.0915,3.4947,0;-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;-5.5944,4.4961,0;-6.5944,4.4932,0;-6.0959,4.9947,0;-6.5915,3.4932,0;-5.5915,3.4961,0;-6.5887,2.4932,0;-5.5887,2.4961,0;-6.5858,1.4932,0;-5.5858,1.4961,0;
Duplicates	CHEMBL5198391_t0;CHEMBL5198391_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198391_t0.sdf