CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08279 (7857)

Formula C₂₂H₂₇NO₃S

MW 385.52

InChIKey RZXQBIKGWSLVEK-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.05

logP 5.681

PSA 85.85

MR 112.27

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.1721

PM7_Total_Energy_ev -4316.59565

PM7_Electronic_Energy_ev -37861.99809

PM7_Dipole_Debye 4.66033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -1.372

PM7_COSMO_Area_square_ang 389.4

PM7_COSMO_Volue_cubic_ang 480.93

PM7_Electron_Affinity_ev 1.372

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 7.456

PM7_Global_Hardness_ev 3.728

PM7_Global_Softness_ev 0.26824034334763946

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -0.932

PM7_Electrophilicity_ev 3.4884656652360513

OPENEYE_Name 3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-phenyl-thiophene-2-carboxylic acid

SMILES c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)C3CCC(CC3)C)C(C)C

Canonical_SMILES CC(N(c1cc(sc1C(=O)O)c1ccccc1)C(=O)[C@@H]1CC[C@H](CC1)C)C

InChI 1/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-

AuxInfo 1/1/N:20,21,19,1,2,3,4,5,15,16,13,14,6,22,18,7,17,8,9,10,12,11,23,25,24,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(25,26)/F:20,21,19,1,2,3,4,5,15,16,13,14,6,22,18,7,17,8,9,10,12,11,23,25,26,24,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s10;;;;s13;s14;s12s13s14;s15s16;s18;;;s20s21;s8s12s22;d11;d12;s11;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.6206,-2.3301,0;-1.0891,-2.264,0;.1563,-3.472,0;-1.789,-2.9856,0;-.5436,-4.1936,0;-.1201,-2.5109,0;-1.5197,-3.954,0;-1.6422,-5.6997,0;4.0177,-1.2104,0;3.1264,-2.3083,0;3.0231,-1.3137,0;2.0284,-1.417,0;3.007,.5893,0;2.2074,-3.1398,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;-.8839,-1.8081,0;-1.5028,-1.9831,0;.4497,-3.8769,0;.6057,-3.2529,0;-2.0812,-2.5799,0;-2.2397,-3.202,0;-.7461,-4.6507,0;-.1291,-4.4732,0;-.0836,-2.0122,0;-2.0172,-4.0042,0;-2.1409,-5.6647,0;-1.1434,-5.7347,0;-1.6772,-6.1985,0;4.0694,-1.7077,0;4.515,-1.1587,0;3.966,-.713,0;3.6237,-2.2567,0;2.6291,-2.36,0;3.1781,-2.8057,0;2.9714,-.8164,0;2.103,2.5724,0;

Duplicates DB08279

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.sdf

Formula	C₂₂H₂₇NO₃S
MW	385.52
InChIKey	RZXQBIKGWSLVEK-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.05
logP	5.681
PSA	85.85
MR	112.27
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.1721
PM7_Total_Energy_ev	-4316.59565
PM7_Electronic_Energy_ev	-37861.99809
PM7_Dipole_Debye	4.66033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-1.372
PM7_COSMO_Area_square_ang	389.4
PM7_COSMO_Volue_cubic_ang	480.93
PM7_Electron_Affinity_ev	1.372
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	7.456
PM7_Global_Hardness_ev	3.728
PM7_Global_Softness_ev	0.26824034334763946
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-0.932
PM7_Electrophilicity_ev	3.4884656652360513
OPENEYE_Name	3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-phenyl-thiophene-2-carboxylic acid
SMILES	c1ccc(cc1)c2cc(c(s2)C(=O)O)N(C(=O)C3CCC(CC3)C)C(C)C
Canonical_SMILES	CC(N(c1cc(sc1C(=O)O)c1ccccc1)C(=O)[C@@H]1CC[C@H](CC1)C)C
InChI	1/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
AuxInfo	1/1/N:20,21,19,1,2,3,4,5,15,16,13,14,6,22,18,7,17,8,9,10,12,11,23,25,24,26,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)(25,26)/F:20,21,19,1,2,3,4,5,15,16,13,14,6,22,18,7,17,8,9,10,12,11,23,25,26,24,27/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:54nCCCCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6s7;d8;s10;;;;s13;s14;s12s13s14;s15s16;s18;;;s20s21;s8s12s22;d11;d12;s11;s9s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s26;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;1.6206,-2.3301,0;-1.0891,-2.264,0;.1563,-3.472,0;-1.789,-2.9856,0;-.5436,-4.1936,0;-.1201,-2.5109,0;-1.5197,-3.954,0;-1.6422,-5.6997,0;4.0177,-1.2104,0;3.1264,-2.3083,0;3.0231,-1.3137,0;2.0284,-1.417,0;3.007,.5893,0;2.2074,-3.1398,0;2.4741,2.2373,0;.5008,1.5426,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;-.8839,-1.8081,0;-1.5028,-1.9831,0;.4497,-3.8769,0;.6057,-3.2529,0;-2.0812,-2.5799,0;-2.2397,-3.202,0;-.7461,-4.6507,0;-.1291,-4.4732,0;-.0836,-2.0122,0;-2.0172,-4.0042,0;-2.1409,-5.6647,0;-1.1434,-5.7347,0;-1.6772,-6.1985,0;4.0694,-1.7077,0;4.515,-1.1587,0;3.966,-.713,0;3.6237,-2.2567,0;2.6291,-2.36,0;3.1781,-2.8057,0;2.9714,-.8164,0;2.103,2.5724,0;
Duplicates	DB08279
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08279.sdf