CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16776_s0_t0 (13110)

Formula C₁₈H₂₄N₂OS

MW 316.46

InChIKey XRZYELWZLNAXGE-MMRXBHCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 4.90098

PSA 106.67

MR 97.9787

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.64345

PM7_Total_Energy_ev -3378.67788

PM7_Electronic_Energy_ev -26977.1971

PM7_Dipole_Debye 4.12888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 352.41

PM7_COSMO_Volue_cubic_ang 418.47

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.3606489000123596

OPENEYE_Name (~{E})-2-cyano-3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)prop-2-enimidothioic acid

SMILES C(#N)C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=N)S

Canonical_SMILES N#C/C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)/C(=N)S

InChI 1/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/f/h20,22H

InChI_3D 1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+

AuxInfo 1/1/N:11,12,13,14,15,16,8,2,3,1,4,9,5,6,7,10,17,18,19,20,21,22/E:(1,2,3,4,5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;;;;s5s11s12s13;s6s14s15s16;t1;w10;s7;s10;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;2.5981,-.5,0;0,-3,0;0,3.7604,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;0,-3.5,0;-.433,4.0104,0;1.7321,-3.5,0;

Duplicates DB16776_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.sdf

Formula	C₁₈H₂₄N₂OS
MW	316.46
InChIKey	XRZYELWZLNAXGE-MMRXBHCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	4.90098
PSA	106.67
MR	97.9787
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.64345
PM7_Total_Energy_ev	-3378.67788
PM7_Electronic_Energy_ev	-26977.1971
PM7_Dipole_Debye	4.12888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	352.41
PM7_COSMO_Volue_cubic_ang	418.47
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.3606489000123596
OPENEYE_Name	(~{E})-2-cyano-3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)prop-2-enimidothioic acid
SMILES	C(#N)C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C(=N)S
Canonical_SMILES	N#C/C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)/C(=N)S
InChI	1/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/f/h20,22H
InChI_3D	1S/C18H24N2OS/c1-17(2,3)13-8-11(7-12(10-19)16(20)22)9-14(15(13)21)18(4,5)6/h7-9,21H,1-6H3,(H2,20,22)/b12-7+
AuxInfo	1/1/N:11,12,13,14,15,16,8,2,3,1,4,9,5,6,7,10,17,18,19,20,21,22/E:(1,2,3,4,5,6)(8,9)(13,14)(17,18)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2s3;s2;d3;d5s6;s4;s1w8;s9;;;;;;;s5s11s12s13;s6s14s15s16;t1;w10;s7;s10;s2;s3;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;s21;s22;/rC:1.7321,-1,0;-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-1.735,2.0001,0;1.735,2.0001,0;2.5981,-.5,0;0,-3,0;0,3.7604,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-.433,-1.25,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;0,-3.5,0;-.433,4.0104,0;1.7321,-3.5,0;
Duplicates	DB16776_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16776_s0_t0.sdf