CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183459 (98270)

Formula C₁₈H₂₀N₄OS

MW 340.44

InChIKey QWNJWSWNAFNPIN-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.518

PSA 95.15

MR 98.6669

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.2044

PM7_Total_Energy_ev -3697.09587

PM7_Electronic_Energy_ev -27622.823

PM7_Dipole_Debye 1.31711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.37

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 366.61

PM7_COSMO_Volue_cubic_ang 401.98

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.37

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 2.899148952598362

OPENEYE_Name ~{N}'-(6-~{tert}-butylthieno[3,2-d]pyrimidin-4-yl)-4-methyl-benzohydrazide

SMILES c1cc(ccc1C(=O)NNc2c3c(cc(s3)C(C)(C)C)ncn2)C

Canonical_SMILES Cc1ccc(cc1)C(=O)NNc1ncnc2c1sc(c2)C(C)(C)C

InChI 1/C18H20N4OS/c1-11-5-7-12(8-6-11)17(23)22-21-16-15-13(19-10-20-16)9-14(24-15)18(2,3)4/h5-10H,1-4H3,(H,22,23)(H,19,20,21)/f/h21-22H

InChI_3D 1S/C18H20N4OS/c1-11-5-7-12(8-6-11)17(23)22-21-16-15-13(19-10-20-16)9-14(24-15)18(2,3)4/h5-10H,1-4H3,(H,22,23)(H,19,20,21)

AuxInfo 1/1/N:14,15,16,17,3,4,1,2,5,6,8,7,9,11,10,12,13,18,19,20,21,22,23,24/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;d9;d5;s10;s7;s8;;;;s11s15s16s17;d6s9;s6d12;s12;s13s21;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:3.4646,4.0113,0;2.5971,5.5138,0;4.3352,4.5139,0;3.4677,6.0164,0;2.6938,-.3125,0;;2.6001,4.5138,0;4.3411,5.519,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;1.734,4.0138,0;5.2071,6.019,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;1.734,3.0138,0;.868,4.5138,0;2.6938,1.3169,0;3.4639,3.5113,0;2.1638,5.7632,0;4.7675,4.2626,0;3.4662,6.5164,0;2.8483,-.788,0;-.4327,-.2506,0;5.4571,5.586,0;4.9571,6.452,0;5.6401,6.269,0;4.7857,1.5024,0;3.7857,1.5023,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.435,2.7638,0;2.167,2.7638,0;

Duplicates ChEBI183459

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.sdf

Formula	C₁₈H₂₀N₄OS
MW	340.44
InChIKey	QWNJWSWNAFNPIN-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.518
PSA	95.15
MR	98.6669
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.2044
PM7_Total_Energy_ev	-3697.09587
PM7_Electronic_Energy_ev	-27622.823
PM7_Dipole_Debye	1.31711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.37
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	366.61
PM7_COSMO_Volue_cubic_ang	401.98
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.37
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	2.899148952598362
OPENEYE_Name	~{N}'-(6-~{tert}-butylthieno[3,2-d]pyrimidin-4-yl)-4-methyl-benzohydrazide
SMILES	c1cc(ccc1C(=O)NNc2c3c(cc(s3)C(C)(C)C)ncn2)C
Canonical_SMILES	Cc1ccc(cc1)C(=O)NNc1ncnc2c1sc(c2)C(C)(C)C
InChI	1/C18H20N4OS/c1-11-5-7-12(8-6-11)17(23)22-21-16-15-13(19-10-20-16)9-14(24-15)18(2,3)4/h5-10H,1-4H3,(H,22,23)(H,19,20,21)/f/h21-22H
InChI_3D	1S/C18H20N4OS/c1-11-5-7-12(8-6-11)17(23)22-21-16-15-13(19-10-20-16)9-14(24-15)18(2,3)4/h5-10H,1-4H3,(H,22,23)(H,19,20,21)
AuxInfo	1/1/N:14,15,16,17,3,4,1,2,5,6,8,7,9,11,10,12,13,18,19,20,21,22,23,24/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;s5;d9;d5;s10;s7;s8;;;;s11s15s16s17;d6s9;s6d12;s12;s13s21;d13;s10s11;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s21;s22;/rC:3.4646,4.0113,0;2.5971,5.5138,0;4.3352,4.5139,0;3.4677,6.0164,0;2.6938,-.3125,0;;2.6001,4.5138,0;4.3411,5.519,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;.868,1.5138,0;1.734,4.0138,0;5.2071,6.019,0;4.2857,1.5024,0;4.2859,-.4976,0;5.2858,.5024,0;4.2858,.5024,0;.868,-.4978,0;0,1.0058,0;.868,2.5138,0;1.734,3.0138,0;.868,4.5138,0;2.6938,1.3169,0;3.4639,3.5113,0;2.1638,5.7632,0;4.7675,4.2626,0;3.4662,6.5164,0;2.8483,-.788,0;-.4327,-.2506,0;5.4571,5.586,0;4.9571,6.452,0;5.6401,6.269,0;4.7857,1.5024,0;3.7857,1.5023,0;4.2857,2.0024,0;4.7859,-.4976,0;3.7859,-.4977,0;4.2859,-.9976,0;5.2858,1.0024,0;5.2858,.0024,0;5.7858,.5024,0;.435,2.7638,0;2.167,2.7638,0;
Duplicates	ChEBI183459
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183459.sdf