CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190637_t0 (104568)

Formula C₁₈H₁₈N₂OS

MW 310.41

InChIKey YOFGMZUBEHPWII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.82088

PSA 81.13

MR 91.4992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.95395

PM7_Total_Energy_ev -3297.16567

PM7_Electronic_Energy_ev -23190.74814

PM7_Dipole_Debye 4.85211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.839

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 350.94

PM7_COSMO_Volue_cubic_ang 390.44

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.839

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 2.9976822653884962

OPENEYE_Name (~{E})-3-(4-~{tert}-butylanilino)-2-(thiophene-3-carbonyl)prop-2-enenitrile

SMILES C(#N)C(=CNc1ccc(cc1)C(C)(C)C)C(=O)c2ccsc2

Canonical_SMILES N#C/C(=CNc1ccc(cc1)C(C)(C)C)/C(=O)c1cscc1

InChI 1/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,20H,1-3H3

InChI_3D 1S/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,20H,1-3H3/b14-11+

AuxInfo 1/0/N:15,16,17,2,3,4,5,6,7,1,12,8,9,13,10,11,14,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s6d8;s2d3;s4d5;;s1w12;s9s13;;;;s10s15s16s17;t1;s11s12;d14;s7s8;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:.1858,-1.8261,0;3.5365,-4.9713,0;2.1316,-5.9894,0;2.9466,-4.1573,0;1.5417,-5.1754,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.126,-5.8832,0;1.9462,-4.2553,0;1.7673,-2.5325,0;1.1805,-1.7228,0;1.5883,-.8097,0;4.5225,-6.1061,0;2.9031,-7.2797,0;4.2996,-7.5026,0;3.7128,-6.6929,0;-.8088,-1.9294,0;1.3594,-3.4456,0;2.583,-.7064,0;.5008,1.5426,0;4.0339,-4.9203,0;1.9283,-6.4462,0;3.1519,-3.7014,0;1.0446,-5.2286,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.2646,-2.4808,0;4.2291,-5.7012,0;4.8159,-6.5109,0;4.9274,-5.8127,0;3.1965,-7.6846,0;2.6096,-6.8748,0;2.4982,-7.5731,0;4.7044,-7.2092,0;3.8947,-7.796,0;4.593,-7.9075,0;.8621,-3.4972,0;

Duplicates ChEBI190637_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.sdf

Formula	C₁₈H₁₈N₂OS
MW	310.41
InChIKey	YOFGMZUBEHPWII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.82088
PSA	81.13
MR	91.4992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.95395
PM7_Total_Energy_ev	-3297.16567
PM7_Electronic_Energy_ev	-23190.74814
PM7_Dipole_Debye	4.85211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.839
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	350.94
PM7_COSMO_Volue_cubic_ang	390.44
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.839
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	2.9976822653884962
OPENEYE_Name	(~{E})-3-(4-~{tert}-butylanilino)-2-(thiophene-3-carbonyl)prop-2-enenitrile
SMILES	C(#N)C(=CNc1ccc(cc1)C(C)(C)C)C(=O)c2ccsc2
Canonical_SMILES	N#C/C(=CNc1ccc(cc1)C(C)(C)C)/C(=O)c1cscc1
InChI	1/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,20H,1-3H3
InChI_3D	1S/C18H18N2OS/c1-18(2,3)15-4-6-16(7-5-15)20-11-14(10-19)17(21)13-8-9-22-12-13/h4-9,11-12,20H,1-3H3/b14-11+
AuxInfo	1/0/N:15,16,17,2,3,4,5,6,7,1,12,8,9,13,10,11,14,18,19,20,21,22/E:(1,2,3)(4,5)(6,7)/rA:40nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;s6d8;s2d3;s4d5;;s1w12;s9s13;;;;s10s15s16s17;t1;s11s12;d14;s7s8;s2;s3;s4;s5;s6;s7;s8;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s20;/rC:.1858,-1.8261,0;3.5365,-4.9713,0;2.1316,-5.9894,0;2.9466,-4.1573,0;1.5417,-5.1754,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.126,-5.8832,0;1.9462,-4.2553,0;1.7673,-2.5325,0;1.1805,-1.7228,0;1.5883,-.8097,0;4.5225,-6.1061,0;2.9031,-7.2797,0;4.2996,-7.5026,0;3.7128,-6.6929,0;-.8088,-1.9294,0;1.3594,-3.4456,0;2.583,-.7064,0;.5008,1.5426,0;4.0339,-4.9203,0;1.9283,-6.4462,0;3.1519,-3.7014,0;1.0446,-5.2286,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.2646,-2.4808,0;4.2291,-5.7012,0;4.8159,-6.5109,0;4.9274,-5.8127,0;3.1965,-7.6846,0;2.6096,-6.8748,0;2.4982,-7.5731,0;4.7044,-7.2092,0;3.8947,-7.796,0;4.593,-7.9075,0;.8621,-3.4972,0;
Duplicates	ChEBI190637_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190637_t0.sdf