CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12181 (9921)

Formula C₂₃H₃₅NO₂S

MW 389.6

InChIKey YZQLWPMZQVHJED-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 10

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 1

XLogP3 0

XLogP 7.25

logP 6.7496

PSA 71.47

MR 117.6

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.09836

PM7_Total_Energy_ev -4252.81046

PM7_Electronic_Energy_ev -40872.54689

PM7_Dipole_Debye 4.09998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.793

PM7_COSMO_Area_square_ang 391.38

PM7_COSMO_Volue_cubic_ang 516.77

PM7_Electron_Affinity_ev 0.793

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.832

PM7_Electronigativity_ev 4.832

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.8903471156226788

OPENEYE_Name ~{S}-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate

SMILES c1ccc(c(c1)NC(=O)C2(CCCCC2)CC(CC)CC)SC(=O)C(C)C

Canonical_SMILES CCC(CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C)CC

InChI 1/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)/f/h24H

InChI_3D 1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)

AuxInfo 1/1/N:15,16,17,18,20,21,9,1,2,10,11,3,4,12,13,19,22,23,5,6,8,7,14,24,26,25,27/E:(1,2)(3,4)(5,6)(10,11)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s7s12s13;;;;;s14;s15;s16;s8s17s18;s19s20s21;s5s7;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;-.866,3.5104,0;5.4577,4.6297,0;4.4722,4.4599,0;6.102,3.8648,0;4.1275,3.5156,0;5.7573,2.9206,0;4.7683,2.7412,0;7.5901,.8439,0;6.3973,-1.7207,0;-1.866,4.5104,0;.134,4.5104,0;5.3684,1.0973,0;6.6507,.5009,0;6.0543,-.7814,0;-.866,4.5104,0;5.7114,.158,0;2.3856,2.3732,0;3.2472,.8707,0;-1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8908,4.8797,0;5.2876,5.0999,0;4.4737,4.9599,0;3.98,4.5476,0;6.535,3.6148,0;6.423,4.2482,0;3.6952,3.7669,0;3.8042,3.1342,0;5.7588,2.4206,0;6.2498,2.8343,0;7.7616,.3742,0;7.4186,1.3135,0;8.0598,1.0153,0;5.9276,-1.8922,0;6.8669,-1.5493,0;6.5687,-2.1904,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;5.8381,1.2688,0;4.8988,.9259,0;6.4793,.9706,0;6.8222,.0312,0;6.524,-.6099,0;5.5846,-.9529,0;-.866,5.0104,0;5.2417,-.0135,0;2.3871,2.8732,0;

Duplicates DB12181

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.sdf

Formula	C₂₃H₃₅NO₂S
MW	389.6
InChIKey	YZQLWPMZQVHJED-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	10
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	1
XLogP3	0
XLogP	7.25
logP	6.7496
PSA	71.47
MR	117.6
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.09836
PM7_Total_Energy_ev	-4252.81046
PM7_Electronic_Energy_ev	-40872.54689
PM7_Dipole_Debye	4.09998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.793
PM7_COSMO_Area_square_ang	391.38
PM7_COSMO_Volue_cubic_ang	516.77
PM7_Electron_Affinity_ev	0.793
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.832
PM7_Electronigativity_ev	4.832
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.8903471156226788
OPENEYE_Name	~{S}-[2-[[1-(2-ethylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-methylpropanethioate
SMILES	c1ccc(c(c1)NC(=O)C2(CCCCC2)CC(CC)CC)SC(=O)C(C)C
Canonical_SMILES	CCC(CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C)CC
InChI	1/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)/f/h24H
InChI_3D	1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
AuxInfo	1/1/N:15,16,17,18,20,21,9,1,2,10,11,3,4,12,13,19,22,23,5,6,8,7,14,24,26,25,27/E:(1,2)(3,4)(5,6)(10,11)(14,15)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s9;s10;s11;s7s12s13;;;;;s14;s15;s16;s8s17s18;s19s20s21;s5s7;d7;d8;s6s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.2502,1.8707,0;-.866,3.5104,0;5.4577,4.6297,0;4.4722,4.4599,0;6.102,3.8648,0;4.1275,3.5156,0;5.7573,2.9206,0;4.7683,2.7412,0;7.5901,.8439,0;6.3973,-1.7207,0;-1.866,4.5104,0;.134,4.5104,0;5.3684,1.0973,0;6.6507,.5009,0;6.0543,-.7814,0;-.866,4.5104,0;5.7114,.158,0;2.3856,2.3732,0;3.2472,.8707,0;-1.7321,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;5.8908,4.8797,0;5.2876,5.0999,0;4.4737,4.9599,0;3.98,4.5476,0;6.535,3.6148,0;6.423,4.2482,0;3.6952,3.7669,0;3.8042,3.1342,0;5.7588,2.4206,0;6.2498,2.8343,0;7.7616,.3742,0;7.4186,1.3135,0;8.0598,1.0153,0;5.9276,-1.8922,0;6.8669,-1.5493,0;6.5687,-2.1904,0;-1.866,4.0104,0;-1.866,5.0104,0;-2.366,4.5104,0;.134,5.0104,0;.134,4.0104,0;.634,4.5104,0;5.8381,1.2688,0;4.8988,.9259,0;6.4793,.9706,0;6.8222,.0312,0;6.524,-.6099,0;5.5846,-.9529,0;-.866,5.0104,0;5.2417,-.0135,0;2.3871,2.8732,0;
Duplicates	DB12181
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12181.sdf