CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196029_p0 (2538790)

Formula C₂₇H₃₆N₂O₄S

MW 484.65

InChIKey SUSMEFOATAFQQR-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 72

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.24

logP 5.7651

PSA 115.9

MR 138.023

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.22489

PM7_Total_Energy_ev -5533.26603

PM7_Electronic_Energy_ev -52965.37397

PM7_Dipole_Debye 6.20909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.705

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 507.95

PM7_COSMO_Volue_cubic_ang 622.93

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.705

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.5905

PM7_Electronigativity_ev 4.5905

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.560783843723417

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

SMILES c1cscc1c2cc(c(c(c2)C)CNC3CC(=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)NCc1c(C)cc(cc1C)c1ccsc1)C(=O)O)CC

InChI 1/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/t24-,25+,26+/m0/s1

AuxInfo 1/1/N:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)(31,32)/F:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,32,30,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;s2;d3;d8s9;;d11;s12;;s12;s11;s15;s16s17;s8;s9;s14;;;s10;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s4s5;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;s32;/rC:;2.5827,-.7035,0;1.1778,-1.7216,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.768,-2.4376,0;3.7678,-7.586,0;2.7994,-7.3363,0;2.1011,-8.052,0;6.3583,-4.8161,0;2.5259,-6.3744,0;4.4698,-6.8665,0;3.2279,-5.6549,0;4.2034,-5.8973,0;4.1669,-1.4112,0;1.3571,-3.4474,0;7.3535,-4.7187,0;6.7978,-10.1192,0;4.0075,-9.6569,0;3.3548,-3.2473,0;6.2158,-9.3061,0;4.8206,-9.0749,0;5.6338,-8.4929,0;5.9451,-5.7268,0;3.9416,-4.0571,0;2.3718,-9.0147,0;5.7763,-4.003,0;1.1321,-7.8051,0;5.0518,-7.6797,0;.5008,1.5426,0;-.2944,-.4041,0;2.7859,-.2467,0;.6804,-1.7726,0;-.7821,1.1061,0;1.789,1.1056,0;3.9024,-8.0675,0;2.2337,-5.9686,0;2.0759,-6.5921,0;4.9211,-6.6514,0;2.8143,-5.374,0;4.2399,-5.3987,0;4.1137,-.914,0;4.22,-1.9084,0;4.6641,-1.3581,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.1519,-3.9033,0;7.3048,-4.2211,0;7.4023,-5.2163,0;7.8511,-4.67,0;6.3913,-10.4102,0;7.2044,-9.8282,0;7.0889,-10.5258,0;4.2985,-10.0635,0;3.7165,-9.2503,0;3.6009,-9.9479,0;3.7597,-2.9539,0;2.95,-3.5407,0;6.6224,-9.015,0;5.8092,-9.5971,0;5.1116,-9.4815,0;4.5296,-8.6683,0;6.0404,-8.2019,0;6.2361,-6.1334,0;4.439,-4.0054,0;.7829,-8.163,0;

Duplicates CHEMBL5196029_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.sdf

Formula	C₂₇H₃₆N₂O₄S
MW	484.65
InChIKey	SUSMEFOATAFQQR-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	72
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.24
logP	5.7651
PSA	115.9
MR	138.023
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.22489
PM7_Total_Energy_ev	-5533.26603
PM7_Electronic_Energy_ev	-52965.37397
PM7_Dipole_Debye	6.20909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.705
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	507.95
PM7_COSMO_Volue_cubic_ang	622.93
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.705
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.5905
PM7_Electronigativity_ev	4.5905
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.560783843723417
OPENEYE_Name	(3~{R},4~{R},5~{S})-4-acetamido-5-[[2,6-dimethyl-4-(3-thienyl)phenyl]methylamino]-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid
SMILES	c1cscc1c2cc(c(c(c2)C)CNC3CC(=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)NCc1c(C)cc(cc1C)c1ccsc1)C(=O)O)CC
InChI	1/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C27H36N2O4S/c1-6-22(7-2)33-25-13-21(27(31)32)12-24(26(25)29-18(5)30)28-14-23-16(3)10-20(11-17(23)4)19-8-9-34-15-19/h8-11,13,15,22,24-26,28H,6-7,12,14H2,1-5H3,(H,29,30)(H,31,32)/t24-,25+,26+/m0/s1
AuxInfo	1/1/N:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,30,32,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)(31,32)/F:22,23,19,20,21,25,26,1,4,2,3,15,11,24,5,8,9,14,6,7,12,27,10,17,16,18,13,29,28,31,32,30,33,34/E:(1,2)(3,4)(6,7)(10,11)(16,17)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;s1d5;d2s3s6;s2;d3;d8s9;;d11;s12;;s12;s11;s15;s16s17;s8;s9;s14;;;s10;s22;s23;s25s26;s14s18;s17s24;d13;d14;s13;s16s27;s4s5;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;s32;/rC:;2.5827,-.7035,0;1.1778,-1.7216,0;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;3.1725,-1.5174,0;1.7677,-2.5356,0;2.768,-2.4376,0;3.7678,-7.586,0;2.7994,-7.3363,0;2.1011,-8.052,0;6.3583,-4.8161,0;2.5259,-6.3744,0;4.4698,-6.8665,0;3.2279,-5.6549,0;4.2034,-5.8973,0;4.1669,-1.4112,0;1.3571,-3.4474,0;7.3535,-4.7187,0;6.7978,-10.1192,0;4.0075,-9.6569,0;3.3548,-3.2473,0;6.2158,-9.3061,0;4.8206,-9.0749,0;5.6338,-8.4929,0;5.9451,-5.7268,0;3.9416,-4.0571,0;2.3718,-9.0147,0;5.7763,-4.003,0;1.1321,-7.8051,0;5.0518,-7.6797,0;.5008,1.5426,0;-.2944,-.4041,0;2.7859,-.2467,0;.6804,-1.7726,0;-.7821,1.1061,0;1.789,1.1056,0;3.9024,-8.0675,0;2.2337,-5.9686,0;2.0759,-6.5921,0;4.9211,-6.6514,0;2.8143,-5.374,0;4.2399,-5.3987,0;4.1137,-.914,0;4.22,-1.9084,0;4.6641,-1.3581,0;1.8131,-3.6527,0;.9012,-3.2421,0;1.1519,-3.9033,0;7.3048,-4.2211,0;7.4023,-5.2163,0;7.8511,-4.67,0;6.3913,-10.4102,0;7.2044,-9.8282,0;7.0889,-10.5258,0;4.2985,-10.0635,0;3.7165,-9.2503,0;3.6009,-9.9479,0;3.7597,-2.9539,0;2.95,-3.5407,0;6.6224,-9.015,0;5.8092,-9.5971,0;5.1116,-9.4815,0;4.5296,-8.6683,0;6.0404,-8.2019,0;6.2361,-6.1334,0;4.439,-4.0054,0;.7829,-8.163,0;
Duplicates	CHEMBL5196029_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196029_p0.sdf