CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188527_t0 (102832)

Formula C₁₈H₁₈N₄O₂S

MW 354.43

InChIKey VFNUTEMVQGLDAG-QWOVJGMINA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.8033

PSA 107.87

MR 100.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.86224

PM7_Total_Energy_ev -3964.1257

PM7_Electronic_Energy_ev -29534.53262

PM7_Dipole_Debye 6.64766

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.364

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 367.14

PM7_COSMO_Volue_cubic_ang 398.84

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.364

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.651

PM7_Electronigativity_ev 4.651

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.9129815513062214

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

SMILES c1cc(c(cc1C=NNc2c3c4c(sc3ncn2)CCCC4)OC)O

Canonical_SMILES COc1cc(/C=N/Nc2ncnc3c2c2CCCCc2s3)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/h6-10,23H,2-5H2,1H3,(H,19,20,22)/f/h22H

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/h6-10,23H,2-5H2,1H3,(H,19,20,22)/b21-9+

AuxInfo 1/1/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/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s5;s2;s3d8;d7;d5;s5;s6;s7;s10;s14;s15s16;;d4s11;s4d12;w13;s11s21;s8;s9s18;s10s12;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;s23;/rC:.8647,-5.5135,0;.1963,-6.2574,0;-.4227,-4.3502,0;;1.9631,-.4291,0;.5602,-4.561,0;2.9631,-.4326,0;-.7866,-6.0466,0;-1.101,-5.0919,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;1.2317,-3.8201,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-2.7493,-5.6241,0;.3065,-.9587,0;.6786,.7423,0;.9259,-2.868,0;1.5975,-2.1271,0;-1.4549,-6.7905,0;-2.0788,-4.8822,0;2.4666,1.122,0;1.3535,-5.6184,0;.3506,-6.733,0;-.5749,-3.8739,0;-.4884,.107,0;1.7205,-3.9256,0;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;-2.3784,-5.9593,0;-3.1203,-5.2888,0;-3.0846,-5.995,0;2.0862,-2.2326,0;-1.2999,-7.2658,0;

Duplicates ChEBI188527_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.sdf

Formula	C₁₈H₁₈N₄O₂S
MW	354.43
InChIKey	VFNUTEMVQGLDAG-QWOVJGMINA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.8033
PSA	107.87
MR	100.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.86224
PM7_Total_Energy_ev	-3964.1257
PM7_Electronic_Energy_ev	-29534.53262
PM7_Dipole_Debye	6.64766
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.364
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	367.14
PM7_COSMO_Volue_cubic_ang	398.84
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.364
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.651
PM7_Electronigativity_ev	4.651
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.9129815513062214
OPENEYE_Name	2-methoxy-4-[(~{E})-(5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-ylhydrazono)methyl]phenol
SMILES	c1cc(c(cc1C=NNc2c3c4c(sc3ncn2)CCCC4)OC)O
Canonical_SMILES	COc1cc(/C=N/Nc2ncnc3c2c2CCCCc2s3)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/h6-10,23H,2-5H2,1H3,(H,19,20,22)/f/h22H
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/h6-10,23H,2-5H2,1H3,(H,19,20,22)/b21-9+
AuxInfo	1/1/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/F:m/rA:43nCCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;s5;s2;s3d8;d7;d5;s5;s6;s7;s10;s14;s15s16;;d4s11;s4d12;w13;s11s21;s8;s9s18;s10s12;s1;s2;s3;s4;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s22;s23;/rC:.8647,-5.5135,0;.1963,-6.2574,0;-.4227,-4.3502,0;;1.9631,-.4291,0;.5602,-4.561,0;2.9631,-.4326,0;-.7866,-6.0466,0;-1.101,-5.0919,0;3.2835,.528,0;1.2916,-1.175,0;1.6566,.5296,0;1.2317,-3.8201,0;3.631,-1.1862,0;4.2719,.7349,0;4.6229,-.9863,0;4.9434,-.0258,0;-2.7493,-5.6241,0;.3065,-.9587,0;.6786,.7423,0;.9259,-2.868,0;1.5975,-2.1271,0;-1.4549,-6.7905,0;-2.0788,-4.8822,0;2.4666,1.122,0;1.3535,-5.6184,0;.3506,-6.733,0;-.5749,-3.8739,0;-.4884,.107,0;1.7205,-3.9256,0;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;-2.3784,-5.9593,0;-3.1203,-5.2888,0;-3.0846,-5.995,0;2.0862,-2.2326,0;-1.2999,-7.2658,0;
Duplicates	ChEBI188527_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188527_t0.sdf