CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101600_m2_s0 (1704)

Formula C₂₇H₄₂NO₆

MW 476.63

InChIKey XAFSODPXPFYGDP-AKBJEGGFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 77

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.94

logP 4.8335

PSA 116.09

MR 134.274

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.00836

PM7_Total_Energy_ev -5845.71656

PM7_Electronic_Energy_ev -57874.55212

PM7_Dipole_Debye 35.4886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.127

PM7_LUMO_Energy_ev 1.661

PM7_COSMO_Area_square_ang 500.34

PM7_COSMO_Volue_cubic_ang 615.41

PM7_Electron_Affinity_ev -1.661

PM7_Ionization_Energy_ev 5.127

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -1.733

PM7_Electronigativity_ev 1.733

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 0.4424409251620507

OPENEYE_Name (3~{R},5~{S})-6-[2-[(~{R})-cyclohexyl-(2,2-dimethylbutanoylamino)methyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate

SMILES c1c(cc(c(c1C)OCC(CC(CC(=O)[O-])O)O)C(C2CCCCC2)NC(=O)C(C)(C)CC)C

Canonical_SMILES CCC(C(=O)N[C@@H](c1cc(C)cc(c1OC[C@H](C[C@H](CC(=O)O)O)O)C)C1CCCCC1)(C)C

InChI 1/C27H43NO6/c1-6-27(4,5)26(33)28-24(19-10-8-7-9-11-19)22-13-17(2)12-18(3)25(22)34-16-21(30)14-20(29)15-23(31)32/h12-13,19-21,24,29-30H,6-11,14-16H2,1-5H3,(H,28,33)(H,31,32)/p-1/fC27H42NO6/h28H/q-1

InChI_3D 1S/C27H43NO6/c1-6-27(4,5)26(33)28-24(19-10-8-7-9-11-19)22-13-17(2)12-18(3)25(22)34-16-21(30)14-20(29)15-23(31)32/h12-13,19-21,24,29-30H,6-11,14-16H2,1-5H3,(H,28,33)(H,31,32)/t20-,21+,24-/m1/s1

AuxInfo 1/1/N:17,15,16,18,19,21,9,10,11,12,13,1,2,22,20,23,3,4,14,25,26,5,8,24,6,7,27,28,32,33,29,31,30,34/E:(4,5)(8,9)(10,11)(31,32)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s9;s9;s10;s11;s12s13;s3;s4;;;;s8;s17;;;s5s14;s20s22;s22s23;s7s18s19s21;s7s24;s8;d7;d8;s25;s26;s6s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.8831,1.5028,0;-5.1962,6.7604,0;4.5932,5.1322,0;3.6077,4.9624,0;5.2375,4.3674,0;3.263,4.0182,0;4.8927,3.4232,0;3.9037,3.2438,0;0,-1,0;-1.735,2.0001,0;5.3754,-1.0997,0;5.248,1.1327,0;3.513,.1378,0;-4.3301,6.2604,0;4.8779,-.2322,0;-2.5981,5.2604,0;-.866,4.2604,0;2.3856,2.3732,0;-3.4641,5.7604,0;-1.7321,4.7604,0;4.3805,.6353,0;2.8831,1.5057,0;-6.0622,6.2604,0;4.3856,2.3673,0;-5.1962,7.7604,0;-2.9641,6.6264,0;-1.2321,5.6264,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;5.0262,5.3822,0;4.4231,5.6024,0;3.6091,5.4624,0;3.1155,5.0502,0;5.6705,4.1174,0;5.5585,4.7507,0;2.8307,4.2694,0;2.9397,3.6367,0;4.8942,2.9232,0;5.3852,3.3368,0;4.0752,2.7741,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.8091,-.851,0;4.9416,-1.3484,0;5.6241,-1.5335,0;4.9993,1.5665,0;5.4967,.699,0;5.6817,1.3814,0;3.7617,-.2959,0;3.2643,.5716,0;3.0793,-.1109,0;-4.0801,6.6934,0;-4.5801,5.8274,0;4.4442,-.4809,0;5.3117,.0165,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-.616,4.6934,0;-1.116,3.8274,0;2.1369,2.807,0;-3.7141,5.3274,0;-1.9821,4.3274,0;2.6318,1.0735,0;-3.2141,7.0594,0;-1.4821,6.0594,0;

Duplicates CHEMBL101600_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.sdf

Formula	C₂₇H₄₂NO₆
MW	476.63
InChIKey	XAFSODPXPFYGDP-AKBJEGGFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	77
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.94
logP	4.8335
PSA	116.09
MR	134.274
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.00836
PM7_Total_Energy_ev	-5845.71656
PM7_Electronic_Energy_ev	-57874.55212
PM7_Dipole_Debye	35.4886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.127
PM7_LUMO_Energy_ev	1.661
PM7_COSMO_Area_square_ang	500.34
PM7_COSMO_Volue_cubic_ang	615.41
PM7_Electron_Affinity_ev	-1.661
PM7_Ionization_Energy_ev	5.127
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-1.733
PM7_Electronigativity_ev	1.733
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	0.4424409251620507
OPENEYE_Name	(3~{R},5~{S})-6-[2-[(~{R})-cyclohexyl-(2,2-dimethylbutanoylamino)methyl]-4,6-dimethyl-phenoxy]-3,5-dihydroxy-hexanoate
SMILES	c1c(cc(c(c1C)OCC(CC(CC(=O)[O-])O)O)C(C2CCCCC2)NC(=O)C(C)(C)CC)C
Canonical_SMILES	CCC(C(=O)N[C@@H](c1cc(C)cc(c1OC[C@H](C[C@H](CC(=O)O)O)O)C)C1CCCCC1)(C)C
InChI	1/C27H43NO6/c1-6-27(4,5)26(33)28-24(19-10-8-7-9-11-19)22-13-17(2)12-18(3)25(22)34-16-21(30)14-20(29)15-23(31)32/h12-13,19-21,24,29-30H,6-11,14-16H2,1-5H3,(H,28,33)(H,31,32)/p-1/fC27H42NO6/h28H/q-1
InChI_3D	1S/C27H43NO6/c1-6-27(4,5)26(33)28-24(19-10-8-7-9-11-19)22-13-17(2)12-18(3)25(22)34-16-21(30)14-20(29)15-23(31)32/h12-13,19-21,24,29-30H,6-11,14-16H2,1-5H3,(H,28,33)(H,31,32)/t20-,21+,24-/m1/s1
AuxInfo	1/1/N:17,15,16,18,19,21,9,10,11,12,13,1,2,22,20,23,3,4,14,25,26,5,8,24,6,7,27,28,32,33,29,31,30,34/E:(4,5)(8,9)(10,11)(31,32)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;s9;s9;s10;s11;s12s13;s3;s4;;;;s8;s17;;;s5s14;s20s22;s22s23;s7s18s19s21;s7s24;s8;d7;d8;s25;s26;s6s23;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s32;s33;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.8831,1.5028,0;-5.1962,6.7604,0;4.5932,5.1322,0;3.6077,4.9624,0;5.2375,4.3674,0;3.263,4.0182,0;4.8927,3.4232,0;3.9037,3.2438,0;0,-1,0;-1.735,2.0001,0;5.3754,-1.0997,0;5.248,1.1327,0;3.513,.1378,0;-4.3301,6.2604,0;4.8779,-.2322,0;-2.5981,5.2604,0;-.866,4.2604,0;2.3856,2.3732,0;-3.4641,5.7604,0;-1.7321,4.7604,0;4.3805,.6353,0;2.8831,1.5057,0;-6.0622,6.2604,0;4.3856,2.3673,0;-5.1962,7.7604,0;-2.9641,6.6264,0;-1.2321,5.6264,0;0,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;5.0262,5.3822,0;4.4231,5.6024,0;3.6091,5.4624,0;3.1155,5.0502,0;5.6705,4.1174,0;5.5585,4.7507,0;2.8307,4.2694,0;2.9397,3.6367,0;4.8942,2.9232,0;5.3852,3.3368,0;4.0752,2.7741,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;5.8091,-.851,0;4.9416,-1.3484,0;5.6241,-1.5335,0;4.9993,1.5665,0;5.4967,.699,0;5.6817,1.3814,0;3.7617,-.2959,0;3.2643,.5716,0;3.0793,-.1109,0;-4.0801,6.6934,0;-4.5801,5.8274,0;4.4442,-.4809,0;5.3117,.0165,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-.616,4.6934,0;-1.116,3.8274,0;2.1369,2.807,0;-3.7141,5.3274,0;-1.9821,4.3274,0;2.6318,1.0735,0;-3.2141,7.0594,0;-1.4821,6.0594,0;
Duplicates	CHEMBL101600_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101600_m2_s0.sdf