CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192036 (2534393)

Formula C₁₃H₁₁N₃S₂

MW 273.37

InChIKey KMIIKQQSDSXFMN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.6218

PSA 89.27

MR 78.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.09136

PM7_Total_Energy_ev -2656.21846

PM7_Electronic_Energy_ev -17762.14694

PM7_Dipole_Debye 1.00184

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -2.214

PM7_COSMO_Area_square_ang 272.75

PM7_COSMO_Volue_cubic_ang 309

PM7_Electron_Affinity_ev 2.214

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 6.073

PM7_Global_Hardness_ev 3.0365

PM7_Global_Softness_ev 0.32932652725177014

PM7_Chemical_Potential_ev -5.2505

PM7_Electronigativity_ev 5.2505

PM7_Back_Donation_Energy_ev -0.759125

PM7_Electrophilicity_ev 4.5393957269883085

OPENEYE_Name 2,10-bis(methylsulfanyl)pyrido[3,4-g]quinazoline

SMILES c1cncc2c1c(c3c(c2)cnc(n3)SC)SC

Canonical_SMILES CSc1c2nc(SC)ncc2cc2c1ccnc2

InChI 1/C13H11N3S2/c1-17-12-10-3-4-14-6-8(10)5-9-7-15-13(18-2)16-11(9)12/h3-7H,1-2H3

InChI_3D 1S/C13H11N3S2/c1-17-12-10-3-4-14-6-8(10)5-9-7-15-13(18-2)16-11(9)12/h3-7H,1-2H3

AuxInfo 1/0/N:12,13,1,3,2,4,5,7,8,6,9,10,11,14,15,16,17,18/rA:29nCCCCCCCCCCCCCNNNSSHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;;s3d4;s5d11;d9s11;s10s12;s11s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;-3.4842,2.0016,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-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;-3.7331,1.5679,0;-3.2354,2.4353,0;-3.9179,2.2504,0;-5.5858,1.4961,0;-6.5858,1.4932,0;-6.0872,1.9947,0;

Duplicates CHEMBL5192036

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.sdf

Formula	C₁₃H₁₁N₃S₂
MW	273.37
InChIKey	KMIIKQQSDSXFMN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.6218
PSA	89.27
MR	78.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.09136
PM7_Total_Energy_ev	-2656.21846
PM7_Electronic_Energy_ev	-17762.14694
PM7_Dipole_Debye	1.00184
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-2.214
PM7_COSMO_Area_square_ang	272.75
PM7_COSMO_Volue_cubic_ang	309
PM7_Electron_Affinity_ev	2.214
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	6.073
PM7_Global_Hardness_ev	3.0365
PM7_Global_Softness_ev	0.32932652725177014
PM7_Chemical_Potential_ev	-5.2505
PM7_Electronigativity_ev	5.2505
PM7_Back_Donation_Energy_ev	-0.759125
PM7_Electrophilicity_ev	4.5393957269883085
OPENEYE_Name	2,10-bis(methylsulfanyl)pyrido[3,4-g]quinazoline
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SC)SC
Canonical_SMILES	CSc1c2nc(SC)ncc2cc2c1ccnc2
InChI	1/C13H11N3S2/c1-17-12-10-3-4-14-6-8(10)5-9-7-15-13(18-2)16-11(9)12/h3-7H,1-2H3
InChI_3D	1S/C13H11N3S2/c1-17-12-10-3-4-14-6-8(10)5-9-7-15-13(18-2)16-11(9)12/h3-7H,1-2H3
AuxInfo	1/0/N:12,13,1,3,2,4,5,7,8,6,9,10,11,14,15,16,17,18/rA:29nCCCCCCCCCCCCCNNNSSHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;;s3d4;s5d11;d9s11;s10s12;s11s13;s1;s2;s3;s4;s5;s12;s12;s12;s13;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;-3.4842,2.0016,0;-6.0858,1.4947,0;.0004,-1.0081,0;-5.2154,-1.0084,0;-4.3475,.505,0;-2.6169,1.5039,0;-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;-3.7331,1.5679,0;-3.2354,2.4353,0;-3.9179,2.2504,0;-5.5858,1.4961,0;-6.5858,1.4932,0;-6.0872,1.9947,0;
Duplicates	CHEMBL5192036
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192036.sdf