CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198375_t0 (2541300)

Formula C₁₄H₁₂N₄O₂S

MW 300.33

InChIKey DUZXXKXHOMCSKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 4

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 1.21

logP 4.0029

PSA 113.63

MR 83.4155

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.90179

PM7_Total_Energy_ev -3389.51839

PM7_Electronic_Energy_ev -23271.2952

PM7_Dipole_Debye 3.39614

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -2.663

PM7_COSMO_Area_square_ang 301.86

PM7_COSMO_Volue_cubic_ang 333.84

PM7_Electron_Affinity_ev 2.663

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 6.281

PM7_Global_Hardness_ev 3.1405

PM7_Global_Softness_ev 0.31842063365706097

PM7_Chemical_Potential_ev -5.8035

PM7_Electronigativity_ev 5.8035

PM7_Back_Donation_Energy_ev -0.785125

PM7_Electrophilicity_ev 5.362300947301385

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

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

Canonical_SMILES CCCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1

InChI 1/C14H12N4O2S/c1-2-5-21-14-16-8-10-6-9-7-15-4-3-11(9)13(18(19)20)12(10)17-14/h3-4,6-8H,2,5H2,1H3

InChI_3D 1S/C14H13N4O2S/c1-2-5-21-14-16-8-10-6-9-7-15-4-3-11(9)13(18(19)20)12(10)17-14/h3-4,6-8H,2,5H2,1H3,(H,19,20)

AuxInfo 1/0/N:12,13,1,3,14,2,4,5,7,8,6,9,10,11,15,16,17,18,19,20,21/E:(19,20)/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s3d4;s5d11;d9s11;s10;s18;d18;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;/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;-8.6766,-1.0128,0;-7.812,-.5103,0;-6.9474,-.0078,0;.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;-8.4253,-1.4451,0;-8.9278,-.5805,0;-9.1089,-1.2641,0;-8.0633,-.078,0;-7.5608,-.9426,0;-7.1987,.4245,0;-6.6962,-.4401,0;

Duplicates CHEMBL5198375_t0;CHEMBL5198375_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.sdf

Formula	C₁₄H₁₂N₄O₂S
MW	300.33
InChIKey	DUZXXKXHOMCSKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	4
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	1.21
logP	4.0029
PSA	113.63
MR	83.4155
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.90179
PM7_Total_Energy_ev	-3389.51839
PM7_Electronic_Energy_ev	-23271.2952
PM7_Dipole_Debye	3.39614
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-2.663
PM7_COSMO_Area_square_ang	301.86
PM7_COSMO_Volue_cubic_ang	333.84
PM7_Electron_Affinity_ev	2.663
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	6.281
PM7_Global_Hardness_ev	3.1405
PM7_Global_Softness_ev	0.31842063365706097
PM7_Chemical_Potential_ev	-5.8035
PM7_Electronigativity_ev	5.8035
PM7_Back_Donation_Energy_ev	-0.785125
PM7_Electrophilicity_ev	5.362300947301385
OPENEYE_Name	10-nitro-2-propylsulfanyl-pyrido[3,4-g]quinazoline
SMILES	c1cncc2c1c(c3c(c2)cnc(n3)SCCC)[N+](=O)[O-]
Canonical_SMILES	CCCSc1ncc2c(n1)c([N](=O)O)c1c(c2)cncc1
InChI	1/C14H12N4O2S/c1-2-5-21-14-16-8-10-6-9-7-15-4-3-11(9)13(18(19)20)12(10)17-14/h3-4,6-8H,2,5H2,1H3
InChI_3D	1S/C14H13N4O2S/c1-2-5-21-14-16-8-10-6-9-7-15-4-3-11(9)13(18(19)20)12(10)17-14/h3-4,6-8H,2,5H2,1H3,(H,19,20)
AuxInfo	1/0/N:12,13,1,3,14,2,4,5,7,8,6,9,10,11,15,16,17,18,19,20,21/E:(19,20)/CRV:18.5/rA:33nCCCCCCCCCCCCCCNNNN+O-OSHHHHHHHHHHHH/rB:;d1;;;s1;d2s4s6;s2d5;s8;d6s9;;;s12;s13;s3d4;s5d11;d9s11;s10;s18;d18;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;/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;-8.6766,-1.0128,0;-7.812,-.5103,0;-6.9474,-.0078,0;.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;-8.4253,-1.4451,0;-8.9278,-.5805,0;-9.1089,-1.2641,0;-8.0633,-.078,0;-7.5608,-.9426,0;-7.1987,.4245,0;-6.6962,-.4401,0;
Duplicates	CHEMBL5198375_t0;CHEMBL5198375_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198375_t0.sdf