CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188527_t1 (102833)

Formula C₁₈H₁₈N₄O₂S

MW 354.43

InChIKey STFFILSSNNGGPS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 4.5682

PSA 108.2

MR 98.229

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.93331

PM7_Total_Energy_ev -3963.79433

PM7_Electronic_Energy_ev -29919.1714

PM7_Dipole_Debye 2.88682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 362.44

PM7_COSMO_Volue_cubic_ang 400.9

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 7.508

PM7_Global_Hardness_ev 3.754

PM7_Global_Softness_ev 0.2663825253063399

PM7_Chemical_Potential_ev -5.036

PM7_Electronigativity_ev 5.036

PM7_Back_Donation_Energy_ev -0.9385

PM7_Electrophilicity_ev 3.3779030367607885

OPENEYE_Name 2-methoxy-4-[[(~{E})-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylazo]methyl]phenol

SMILES c1cc(c(cc1CN=Nc2c3c4c(sc3ncn2)CCCC4)OC)O

Canonical_SMILES COc1cc(C/N=N/c2ncnc3c2c2CCCCc2s3)ccc1O

InChI 1/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-8,10,23H,2-5,9H2,1H3

InChI_3D 1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-8,10,23H,2-5,9H2,1H3/b22-21+

AuxInfo 1/0/N:18,16,17,14,15,1,2,3,13,4,6,7,8,9,10,5,11,12,19,20,21,22,23,24,25/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s5;s2;s3d8;d7;d5;s5;s6;s7;s10;s14;s15s16;;d4s11;s4d12;s13;s11w21;s8;s9s18;s10s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:4.1638,-4.4549,0;4.4739,-5.4057,0;2.5127,-4.9881,0;;1.9631,-.4291,0;3.1867,-4.2424,0;2.9631,-.4326,0;3.7999,-6.1515,0;2.8158,-5.9465,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;2.8808,-3.2903,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4526,-7.64,0;.3065,-.9587,0;.6786,.7423,0;2.5749,-2.3382,0;1.5975,-2.1271,0;4.1099,-7.1022,0;2.1453,-6.6884,0;2.4666,1.122,0;4.4991,-4.084,0;4.9629,-5.5099,0;2.0241,-4.8818,0;-.4884,.107,0;3.3568,-3.1374,0;2.4048,-3.4432,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.9284,-7.4864,0;1.9768,-7.7936,0;2.6062,-8.1158,0;4.5991,-7.2056,0;

Duplicates ChEBI188527_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.sdf

Formula	C₁₈H₁₈N₄O₂S
MW	354.43
InChIKey	STFFILSSNNGGPS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	4.5682
PSA	108.2
MR	98.229
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.93331
PM7_Total_Energy_ev	-3963.79433
PM7_Electronic_Energy_ev	-29919.1714
PM7_Dipole_Debye	2.88682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	362.44
PM7_COSMO_Volue_cubic_ang	400.9
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	7.508
PM7_Global_Hardness_ev	3.754
PM7_Global_Softness_ev	0.2663825253063399
PM7_Chemical_Potential_ev	-5.036
PM7_Electronigativity_ev	5.036
PM7_Back_Donation_Energy_ev	-0.9385
PM7_Electrophilicity_ev	3.3779030367607885
OPENEYE_Name	2-methoxy-4-[[(~{E})-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylazo]methyl]phenol
SMILES	c1cc(c(cc1CN=Nc2c3c4c(sc3ncn2)CCCC4)OC)O
Canonical_SMILES	COc1cc(C/N=N/c2ncnc3c2c2CCCCc2s3)ccc1O
InChI	1/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-8,10,23H,2-5,9H2,1H3
InChI_3D	1S/C18H18N4O2S/c1-24-14-8-11(6-7-13(14)23)9-21-22-17-16-12-4-2-3-5-15(12)25-18(16)20-10-19-17/h6-8,10,23H,2-5,9H2,1H3/b22-21+
AuxInfo	1/0/N:18,16,17,14,15,1,2,3,13,4,6,7,8,9,10,5,11,12,19,20,21,22,23,24,25/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s5;s2;s3d8;d7;d5;s5;s6;s7;s10;s14;s15s16;;d4s11;s4d12;s13;s11w21;s8;s9s18;s10s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s23;/rC:4.1638,-4.4549,0;4.4739,-5.4057,0;2.5127,-4.9881,0;;1.9631,-.4291,0;3.1867,-4.2424,0;2.9631,-.4326,0;3.7999,-6.1515,0;2.8158,-5.9465,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;2.8808,-3.2903,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;2.4526,-7.64,0;.3065,-.9587,0;.6786,.7423,0;2.5749,-2.3382,0;1.5975,-2.1271,0;4.1099,-7.1022,0;2.1453,-6.6884,0;2.4666,1.122,0;4.4991,-4.084,0;4.9629,-5.5099,0;2.0241,-4.8818,0;-.4884,.107,0;3.3568,-3.1374,0;2.4048,-3.4432,0;3.8138,-1.6516,0;3.2047,-1.4474,0;4.0871,1.1995,0;4.6979,.9966,0;5.1174,-1.0602,0;4.6355,-1.4861,0;5.2548,.3654,0;5.3829,-.2643,0;2.9284,-7.4864,0;1.9768,-7.7936,0;2.6062,-8.1158,0;4.5991,-7.2056,0;
Duplicates	ChEBI188527_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t1.sdf