CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192262_p7 (2534633)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey BZILWINTBSFXNQ-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.348

PSA 120.48

MR 139.281

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.86083

PM7_Total_Energy_ev -5531.78594

PM7_Electronic_Energy_ev -53202.85301

PM7_Dipole_Debye 21.10676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.723

PM7_LUMO_Energy_ev -1.345

PM7_COSMO_Area_square_ang 503.61

PM7_COSMO_Volue_cubic_ang 609.96

PM7_Electron_Affinity_ev 1.345

PM7_Ionization_Energy_ev 7.723

PM7_Energy_Gap_ev 6.378

PM7_Global_Hardness_ev 3.189

PM7_Global_Softness_ev 0.31357792411414237

PM7_Chemical_Potential_ev -4.534

PM7_Electronigativity_ev 4.534

PM7_Back_Donation_Energy_ev -0.79725

PM7_Electrophilicity_ev 3.2231351520852933

OPENEYE_Name (3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(2-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate

SMILES c1cc(sc1)c2cc(c(c(c2)C)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])C

Canonical_SMILES CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(C)cc(cc1C)c1cccs1)C(=O)O)CC

InChI 1/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/f/h28-29H

InChI_3D 1S/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/p+1/t23-,24+,26+/m0/s1

AuxInfo 1/1/N:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2s6;;d11;s12;;s12;s11;s15;s16s17;s7;s8;s14;;;s9;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s5s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:;1.0015,0,0;2.4712,2.238,0;3.0051,.5871,0;-.3065,.9518,0;2.2648,1.2595,0;3.4277,2.5473,0;3.9615,.8964,0;4.1777,1.8781,0;1.3133,.9518,0;10.3215,2.519,0;10.177,3.5085,0;10.9634,4.1262,0;7.2901,.2401,0;9.2499,3.8835,0;9.531,1.8981,0;8.4594,3.2626,0;8.5959,2.2668,0;3.6341,3.5257,0;4.7017,.2241,0;7.0866,-.7389,0;12.9145,1.5595,0;10.2513,-1.4251,0;5.8428,2.4165,0;12.2487,.8134,0;10.9171,-.6789,0;11.5829,.0672,0;8.2398,.5534,0;6.7943,2.7242,0;11.8916,3.7539,0;6.544,.9059,0;10.8217,5.1161,0;10.8368,.733,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.0996,2.5725,0;2.8997,.0984,0;-.7821,1.1061,0;10.7859,2.3336,0;8.8778,4.2175,0;9.5146,4.3077,0;9.2688,1.4724,0;8.2244,3.704,0;8.0962,2.284,0;3.1448,3.6289,0;4.1233,3.4225,0;3.7373,4.015,0;5.0379,.5942,0;4.3656,-.146,0;5.0718,-.1121,0;6.5971,-.6372,0;7.5761,-.8407,0;6.9848,-1.2285,0;13.2875,1.2267,0;12.5414,1.8924,0;13.2473,1.9326,0;9.8783,-1.0922,0;10.6244,-1.7579,0;9.9185,-1.7981,0;5.6889,2.8922,0;5.9966,1.9408,0;11.8756,1.1463,0;12.6218,.4805,0;11.2902,-1.0118,0;10.544,-.346,0;11.956,-.2656,0;8.6128,.2205,0;6.9481,2.2484,0;6.6404,3.1999,0;

Duplicates CHEMBL5192262_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	BZILWINTBSFXNQ-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.348
PSA	120.48
MR	139.281
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.86083
PM7_Total_Energy_ev	-5531.78594
PM7_Electronic_Energy_ev	-53202.85301
PM7_Dipole_Debye	21.10676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.723
PM7_LUMO_Energy_ev	-1.345
PM7_COSMO_Area_square_ang	503.61
PM7_COSMO_Volue_cubic_ang	609.96
PM7_Electron_Affinity_ev	1.345
PM7_Ionization_Energy_ev	7.723
PM7_Energy_Gap_ev	6.378
PM7_Global_Hardness_ev	3.189
PM7_Global_Softness_ev	0.31357792411414237
PM7_Chemical_Potential_ev	-4.534
PM7_Electronigativity_ev	4.534
PM7_Back_Donation_Energy_ev	-0.79725
PM7_Electrophilicity_ev	3.2231351520852933
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(2-thienyl)phenyl]methylammonio]-3-(1-ethylpropoxy)cyclohexene-1-carboxylate
SMILES	c1cc(sc1)c2cc(c(c(c2)C)C[NH2+]C3CC(=CC(C3NC(=O)C)OC(CC)CC)C(=O)[O-])C
Canonical_SMILES	CCC(O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)[NH2+]Cc1c(C)cc(cc1C)c1cccs1)C(=O)O)CC
InChI	1/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/f/h28-29H
InChI_3D	1S/C27H36N2O4S/c1-6-21(7-2)33-24-14-20(27(31)32)13-23(26(24)29-18(5)30)28-15-22-16(3)11-19(12-17(22)4)25-9-8-10-34-25/h8-12,14,21,23-24,26,28H,6-7,13,15H2,1-5H3,(H,29,30)(H,31,32)/p+1/t23-,24+,26+/m0/s1
AuxInfo	1/1/N:22,23,19,20,21,25,26,1,2,5,3,4,15,11,24,7,8,14,6,12,27,9,17,16,10,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(11,12)(16,17)(31,32)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;d3s4;s3;d4;d7s8;d2s6;;d11;s12;;s12;s11;s15;s16s17;s7;s8;s14;;;s9;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s5s10;s1;s2;s3;s4;s5;s11;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;/rC:;1.0015,0,0;2.4712,2.238,0;3.0051,.5871,0;-.3065,.9518,0;2.2648,1.2595,0;3.4277,2.5473,0;3.9615,.8964,0;4.1777,1.8781,0;1.3133,.9518,0;10.3215,2.519,0;10.177,3.5085,0;10.9634,4.1262,0;7.2901,.2401,0;9.2499,3.8835,0;9.531,1.8981,0;8.4594,3.2626,0;8.5959,2.2668,0;3.6341,3.5257,0;4.7017,.2241,0;7.0866,-.7389,0;12.9145,1.5595,0;10.2513,-1.4251,0;5.8428,2.4165,0;12.2487,.8134,0;10.9171,-.6789,0;11.5829,.0672,0;8.2398,.5534,0;6.7943,2.7242,0;11.8916,3.7539,0;6.544,.9059,0;10.8217,5.1161,0;10.8368,.733,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;2.0996,2.5725,0;2.8997,.0984,0;-.7821,1.1061,0;10.7859,2.3336,0;8.8778,4.2175,0;9.5146,4.3077,0;9.2688,1.4724,0;8.2244,3.704,0;8.0962,2.284,0;3.1448,3.6289,0;4.1233,3.4225,0;3.7373,4.015,0;5.0379,.5942,0;4.3656,-.146,0;5.0718,-.1121,0;6.5971,-.6372,0;7.5761,-.8407,0;6.9848,-1.2285,0;13.2875,1.2267,0;12.5414,1.8924,0;13.2473,1.9326,0;9.8783,-1.0922,0;10.6244,-1.7579,0;9.9185,-1.7981,0;5.6889,2.8922,0;5.9966,1.9408,0;11.8756,1.1463,0;12.6218,.4805,0;11.2902,-1.0118,0;10.544,-.346,0;11.956,-.2656,0;8.6128,.2205,0;6.9481,2.2484,0;6.6404,3.1999,0;
Duplicates	CHEMBL5192262_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192262_p7.sdf