CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100188_m2 (209)

Formula C₂₇H₃₁N₄O₄

MW 475.57

InChIKey UUVPDWUBKWQFOU-YHYRGNKBNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 3.5456

PSA 121.36

MR 136.07

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.27608

PM7_Total_Energy_ev -5661.63546

PM7_Electronic_Energy_ev -55879.1195

PM7_Dipole_Debye 19.8585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.235

PM7_LUMO_Energy_ev 1.479

PM7_COSMO_Area_square_ang 457.6

PM7_COSMO_Volue_cubic_ang 602.02

PM7_Electron_Affinity_ev -1.479

PM7_Ionization_Energy_ev 5.235

PM7_Energy_Gap_ev 6.714

PM7_Global_Hardness_ev 3.357

PM7_Global_Softness_ev 0.2978850163836759

PM7_Chemical_Potential_ev -1.878

PM7_Electronigativity_ev 1.878

PM7_Back_Donation_Energy_ev -0.83925

PM7_Electrophilicity_ev 0.5253029490616622

OPENEYE_Name (3~{R},5~{S},6~{E})-9,9-bis(2,4-dimethylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate

SMILES c1cc(cc(c1C(=C(c2nnnn2C)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3C)C)C)C

Canonical_SMILES O[C@H](C[C@@H](/C=C/C(=C(c1ccc(cc1C)C)c1ccc(cc1C)C)c1nnnn1C)O)CC(=O)O

InChI 1/C27H32N4O4/c1-16-6-9-22(18(3)12-16)26(23-10-7-17(2)13-19(23)4)24(27-28-29-30-31(27)5)11-8-20(32)14-21(33)15-25(34)35/h6-13,20-21,32-33H,14-15H2,1-5H3,(H,34,35)/p-1/fC27H31N4O4/q-1

InChI_3D 1S/C27H32N4O4/c1-16-6-9-22(18(3)12-16)26(23-10-7-17(2)13-19(23)4)24(27-28-29-30-31(27)5)11-8-20(32)14-21(33)15-25(34)35/h6-13,20-21,32-33H,14-15H2,1-5H3,(H,34,35)/b11-8+/t20-,21-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,3,4,15,1,2,14,5,6,25,24,9,10,11,12,26,27,7,8,17,18,16,13,28,29,30,31,34,35,32,33/E:(1,2)(3,4)(6,7)(9,10)(12,13)(16,17)(18,19)(22,23)(34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;;w14;s7s8;s13s14d16;;s9;s10;s11;s12;;s18;;s15s25;s24s25;d13;s28;d29;s13s23s30;s18;d18;s26;s27;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s34;s35;/rC:-1.0858,-2.1484,0;-4.8167,-.2645,0;-.8774,-3.1265,0;-5.768,.0441,0;-2.5734,-3.4929,0;-5.2373,1.6961,0;-2.0428,-1.841,0;-4.072,.4107,0;-1.6164,-3.8003,0;-5.9821,1.0209,0;-2.7915,-2.5117,0;-4.2785,1.3944,0;;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.1718,7.0778,0;-1.4037,-4.7774,0;-6.9346,1.3253,0;-3.7436,-2.2059,0;-3.5377,2.066,0;.8058,1.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;-1.3384,3.1656,0;-1.7551,5.1217,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.4289,7.7473,0;-3.123,7.3865,0;-.3604,3.374,0;-2.7331,4.9134,0;-.7149,-1.8131,0;-4.7118,-.7534,0;-.4014,-3.2794,0;-6.1384,-.2917,0;-2.9428,-3.8298,0;-5.3444,2.1845,0;-2.3485,1.6724,0;-.6545,2.0333,0;-1.8923,-4.8837,0;-.9151,-4.6711,0;-1.2974,-5.266,0;-6.7824,1.8016,0;-7.0868,.8491,0;-7.4109,1.4776,0;-3.5907,-1.7299,0;-3.8965,-2.6819,0;-4.2196,-2.053,0;-3.2018,1.6956,0;-3.8735,2.4364,0;-3.1672,2.4018,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-2.4525,5.9956,0;-1.4744,6.204,0;-1.0577,4.2478,0;-2.0358,4.0395,0;-1.8274,3.0615,0;-1.2661,5.2259,0;-.2061,3.8496,0;-3.0679,5.2848,0;

Duplicates CHEMBL100188_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.sdf

Formula	C₂₇H₃₁N₄O₄
MW	475.57
InChIKey	UUVPDWUBKWQFOU-YHYRGNKBNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	3.5456
PSA	121.36
MR	136.07
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.27608
PM7_Total_Energy_ev	-5661.63546
PM7_Electronic_Energy_ev	-55879.1195
PM7_Dipole_Debye	19.8585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.235
PM7_LUMO_Energy_ev	1.479
PM7_COSMO_Area_square_ang	457.6
PM7_COSMO_Volue_cubic_ang	602.02
PM7_Electron_Affinity_ev	-1.479
PM7_Ionization_Energy_ev	5.235
PM7_Energy_Gap_ev	6.714
PM7_Global_Hardness_ev	3.357
PM7_Global_Softness_ev	0.2978850163836759
PM7_Chemical_Potential_ev	-1.878
PM7_Electronigativity_ev	1.878
PM7_Back_Donation_Energy_ev	-0.83925
PM7_Electrophilicity_ev	0.5253029490616622
OPENEYE_Name	(3~{R},5~{S},6~{E})-9,9-bis(2,4-dimethylphenyl)-3,5-dihydroxy-8-(1-methyltetrazol-5-yl)nona-6,8-dienoate
SMILES	c1cc(cc(c1C(=C(c2nnnn2C)C=CC(CC(CC(=O)[O-])O)O)c3ccc(cc3C)C)C)C
Canonical_SMILES	O[C@H](C[C@@H](/C=C/C(=C(c1ccc(cc1C)C)c1ccc(cc1C)C)c1nnnn1C)O)CC(=O)O
InChI	1/C27H32N4O4/c1-16-6-9-22(18(3)12-16)26(23-10-7-17(2)13-19(23)4)24(27-28-29-30-31(27)5)11-8-20(32)14-21(33)15-25(34)35/h6-13,20-21,32-33H,14-15H2,1-5H3,(H,34,35)/p-1/fC27H31N4O4/q-1
InChI_3D	1S/C27H32N4O4/c1-16-6-9-22(18(3)12-16)26(23-10-7-17(2)13-19(23)4)24(27-28-29-30-31(27)5)11-8-20(32)14-21(33)15-25(34)35/h6-13,20-21,32-33H,14-15H2,1-5H3,(H,34,35)/b11-8+/t20-,21-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,3,4,15,1,2,14,5,6,25,24,9,10,11,12,26,27,7,8,17,18,16,13,28,29,30,31,34,35,32,33/E:(1,2)(3,4)(6,7)(9,10)(12,13)(16,17)(18,19)(22,23)(34,35)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3d5;s4d6;s5d7;s6d8;;;w14;s7s8;s13s14d16;;s9;s10;s11;s12;;s18;;s15s25;s24s25;d13;s28;d29;s13s23s30;s18;d18;s26;s27;s1;s2;s3;s4;s5;s6;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s27;s34;s35;/rC:-1.0858,-2.1484,0;-4.8167,-.2645,0;-.8774,-3.1265,0;-5.768,.0441,0;-2.5734,-3.4929,0;-5.2373,1.6961,0;-2.0428,-1.841,0;-4.072,.4107,0;-1.6164,-3.8003,0;-5.9821,1.0209,0;-2.7915,-2.5117,0;-4.2785,1.3944,0;;-1.8729,1.5181,0;-1.1301,2.1876,0;-2.4074,-.1294,0;-1.6646,.5401,0;-2.1718,7.0778,0;-1.4037,-4.7774,0;-6.9346,1.3253,0;-3.7436,-2.2059,0;-3.5377,2.066,0;.8058,1.5909,0;-1.9634,6.0998,0;-1.5467,4.1437,0;-1.3384,3.1656,0;-1.7551,5.1217,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-1.4289,7.7473,0;-3.123,7.3865,0;-.3604,3.374,0;-2.7331,4.9134,0;-.7149,-1.8131,0;-4.7118,-.7534,0;-.4014,-3.2794,0;-6.1384,-.2917,0;-2.9428,-3.8298,0;-5.3444,2.1845,0;-2.3485,1.6724,0;-.6545,2.0333,0;-1.8923,-4.8837,0;-.9151,-4.6711,0;-1.2974,-5.266,0;-6.7824,1.8016,0;-7.0868,.8491,0;-7.4109,1.4776,0;-3.5907,-1.7299,0;-3.8965,-2.6819,0;-4.2196,-2.053,0;-3.2018,1.6956,0;-3.8735,2.4364,0;-3.1672,2.4018,0;.3058,1.5901,0;1.3058,1.5917,0;.805,2.0909,0;-2.4525,5.9956,0;-1.4744,6.204,0;-1.0577,4.2478,0;-2.0358,4.0395,0;-1.8274,3.0615,0;-1.2661,5.2259,0;-.2061,3.8496,0;-3.0679,5.2848,0;
Duplicates	CHEMBL100188_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100188_m2.sdf