CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11954 (9679)

Formula C₂₅H₃₅NO₄S

MW 445.62

InChIKey WPMJNLCLKAKMLA-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.37

logP 5.3067

PSA 106.08

MR 127.206

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.65301

PM7_Total_Energy_ev -5088.2461

PM7_Electronic_Energy_ev -47880.84543

PM7_Dipole_Debye 4.39358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.845

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 465.59

PM7_COSMO_Volue_cubic_ang 568.9

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 8.845

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.1075

PM7_Electronigativity_ev 5.1075

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.4898403010033445

OPENEYE_Name 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid

SMILES C(#CC(C)(C)C)c1cc(c(s1)C(=O)O)N(C(=O)C2CCC(CC2)C)C3CCC(CC3)O

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

InChI 1/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-

AuxInfo 1/1/N:21,22,23,24,11,12,9,10,13,14,15,16,1,2,3,18,17,19,20,4,5,6,8,7,25,26,30,28,27,29,31/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(29,30)/F:21,22,23,24,11,12,9,10,13,14,15,16,1,2,3,18,17,19,20,4,5,6,8,7,25,26,30,28,29,27,31/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;d5;s6;;;;s9;s10;;;s13;s14;s8s9s10;s11s12;s13s14;s15s16;s18;;;;s2s22s23s24;s5s8s19;d7;d8;s7;s20;s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;-.3065,.9518,0;1.0015,0,0;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;4.6667,-.7954,0;3.6962,-2.2336,0;5.4999,-1.3577,0;4.5294,-2.7959,0;-.1201,-2.5109,0;-1.5197,-3.954,0;3.769,-1.2362,0;5.4355,-2.3608,0;-3.2609,-4.1297,0;-3.4687,.9265,0;-4.1112,2.1863,0;-2.8514,2.8289,0;-3.1601,1.8777,0;2.0284,-1.417,0;3.007,.5893,0;2.2074,-3.1398,0;2.4741,2.2373,0;7.1756,-2.1749,0;.5008,1.5426,0;-.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;4.3721,-.3914,0;5.0138,-.4355,0;3.4922,-2.6901,0;3.2113,-2.1116,0;5.7025,-.9006,0;5.9855,-1.4769,0;4.8216,-3.2016,0;4.1812,-3.1548,0;-.0836,-2.0122,0;-1.5547,-4.4528,0;3.6309,-.7557,0;5.5722,-2.8417,0;-3.3111,-3.6323,0;-3.2107,-4.6272,0;-3.7584,-4.1799,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-4.5868,2.3406,0;-3.327,2.9832,0;-2.3758,2.6745,0;-2.6971,3.3045,0;2.9498,2.3912,0;7.4702,-2.5789,0;

Duplicates DB11954

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.sdf

Formula	C₂₅H₃₅NO₄S
MW	445.62
InChIKey	WPMJNLCLKAKMLA-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.37
logP	5.3067
PSA	106.08
MR	127.206
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.65301
PM7_Total_Energy_ev	-5088.2461
PM7_Electronic_Energy_ev	-47880.84543
PM7_Dipole_Debye	4.39358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.845
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	465.59
PM7_COSMO_Volue_cubic_ang	568.9
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	8.845
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.1075
PM7_Electronigativity_ev	5.1075
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.4898403010033445
OPENEYE_Name	5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
SMILES	C(#CC(C)(C)C)c1cc(c(s1)C(=O)O)N(C(=O)C2CCC(CC2)C)C3CCC(CC3)O
Canonical_SMILES	O[C@@H]1CC[C@H](CC1)N(c1cc(sc1C(=O)O)C#CC(C)(C)C)C(=O)[C@@H]1CC[C@H](CC1)C
InChI	1/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19-
AuxInfo	1/1/N:21,22,23,24,11,12,9,10,13,14,15,16,1,2,3,18,17,19,20,4,5,6,8,7,25,26,30,28,27,29,31/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)(29,30)/F:21,22,23,24,11,12,9,10,13,14,15,16,1,2,3,18,17,19,20,4,5,6,8,7,25,26,30,28,29,27,31/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1d3;s3;d5;s6;;;;s9;s10;;;s13;s14;s8s9s10;s11s12;s13s14;s15s16;s18;;;;s2s22s23s24;s5s8s19;d7;d8;s7;s20;s4s6;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s29;s30;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;-.3065,.9518,0;1.0015,0,0;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;4.6667,-.7954,0;3.6962,-2.2336,0;5.4999,-1.3577,0;4.5294,-2.7959,0;-.1201,-2.5109,0;-1.5197,-3.954,0;3.769,-1.2362,0;5.4355,-2.3608,0;-3.2609,-4.1297,0;-3.4687,.9265,0;-4.1112,2.1863,0;-2.8514,2.8289,0;-3.1601,1.8777,0;2.0284,-1.417,0;3.007,.5893,0;2.2074,-3.1398,0;2.4741,2.2373,0;7.1756,-2.1749,0;.5008,1.5426,0;-.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;4.3721,-.3914,0;5.0138,-.4355,0;3.4922,-2.6901,0;3.2113,-2.1116,0;5.7025,-.9006,0;5.9855,-1.4769,0;4.8216,-3.2016,0;4.1812,-3.1548,0;-.0836,-2.0122,0;-1.5547,-4.4528,0;3.6309,-.7557,0;5.5722,-2.8417,0;-3.3111,-3.6323,0;-3.2107,-4.6272,0;-3.7584,-4.1799,0;-2.9931,.7722,0;-3.9443,1.0808,0;-3.623,.4509,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-4.5868,2.3406,0;-3.327,2.9832,0;-2.3758,2.6745,0;-2.6971,3.3045,0;2.9498,2.3912,0;7.4702,-2.5789,0;
Duplicates	DB11954
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11954.sdf