CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193382_t0 (2535874)

Formula C₃₈H₃₂N₆O₆

MW 668.71

InChIKey PMMZPGMIWSGMKG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 88

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.67

logP 6.1224

PSA 151.4

MR 194.067

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.79146

PM7_Total_Energy_ev -7983.46218

PM7_Electronic_Energy_ev -95934.47472

PM7_Dipole_Debye 2.60398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 506.77

PM7_COSMO_Volue_cubic_ang 791.89

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.007

PM7_Global_Hardness_ev 3.5035

PM7_Global_Softness_ev 0.2854288568574283

PM7_Chemical_Potential_ev -4.7365

PM7_Electronigativity_ev 4.7365

PM7_Back_Donation_Energy_ev -0.875875

PM7_Electrophilicity_ev 3.2017171756814613

OPENEYE_Name (3~{Z})-1-[[1-[2-[4-[(~{E})-3-(2-ethoxyphenyl)prop-2-enoyl]-3-hydroxy-phenoxy]ethyl]triazol-4-yl]methyl]-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2Cc5cn(nn5)CCOc6ccc(c(c6)O)C(=O)C=Cc7ccccc7OCC

Canonical_SMILES CCOc1ccccc1/C=C/C(=O)c1ccc(cc1O)OCCn1nnc(c1)CN1c2ccccc2/C(=C2/Nc3c(/C2=NO)cccc3)/C1=O

InChI 1/C38H32N6O6/c1-2-49-34-14-8-3-9-24(34)15-18-32(45)29-17-16-26(21-33(29)46)50-20-19-43-22-25(40-42-43)23-44-31-13-7-5-11-28(31)35(38(44)47)37-36(41-48)27-10-4-6-12-30(27)39-37/h3-18,21-22,39,46,48H,2,19-20,23H2,1H3

InChI_3D 1S/C38H32N6O6/c1-2-49-34-14-8-3-9-24(34)15-18-32(45)29-17-16-26(21-33(29)46)50-20-19-43-22-25(40-42-43)23-44-31-13-7-5-11-28(31)35(38(44)47)37-36(41-48)27-10-4-6-12-30(27)39-37/h3-18,21-22,39,46,48H,2,19-20,23H2,1H3/b18-15+,37-35-,41-36+

AuxInfo 1/0/N:34,37,3,2,1,5,4,6,9,8,7,12,11,13,31,14,10,32,36,38,15,16,35,19,26,23,18,17,20,22,21,33,25,24,27,28,29,30,43,39,41,40,42,44,46,47,45,48,50,49/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;s4;s5;s6;d10;;;d7;d8;d9;s10;d11s17;d12s18;s14d15;d13s19;s15d20;d16;s17;s18;w27s28;s27;s19;w31;s20s32;;s26;;s34;s36;s26;d39;w28;s16s36s40;s22s29;s21s30s35;d30;d33;s25;s41;s23s38;s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s47;s48;/rC:;4.4955,-4.2335,0;9.3241,11.5344,0;0,1.0058,0;3.5389,-4.5442,0;9.6372,10.5846,0;.868,-.4978,0;4.7008,-3.2542,0;8.3462,11.7438,0;4.6904,8.9749,0;.868,1.5138,0;2.7876,-3.8756,0;8.9656,9.8367,0;4.0201,8.2327,0;2.7291,9.392,0;2.7251,4.0287,0;1.736,-.0012,0;3.9604,-2.582,0;7.6747,10.9958,0;4.3784,9.9305,0;1.736,1.0058,0;3.0027,-2.8931,0;3.0411,8.4364,0;7.981,10.0385,0;3.3962,10.1439,0;3.3118,3.219,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;6.6968,11.2052,0;6.0266,10.4631,0;5.0487,10.6726,0;7.9336,7.3932,0;3.0028,2.268,0;2.9975,5.791,0;7.6232,8.3438,0;2.6858,6.7412,0;4.2639,3.5298,0;4.265,4.5313,0;4.7697,-.9873,0;3.3093,4.8409,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;4.7412,11.6241,0;3.0859,11.0945,0;5.6832,-1.3941,0;2.3741,7.6914,0;7.3129,9.2944,0;-.4327,-.2506,0;4.8676,-4.5676,0;9.6581,11.9064,0;-.4337,1.2545,0;3.4364,-5.0336,0;10.1266,10.4821,0;.8677,-.9978,0;5.1765,-3.1,0;8.1917,12.2193,0;5.1795,8.8709,0;.868,2.0138,0;2.3121,-4.03,0;9.1222,9.3618,0;4.1753,7.7574,0;2.2396,9.4938,0;2.2251,4.0279,0;6.5431,11.681,0;6.1803,9.9874,0;8.4089,7.5483,0;7.4583,7.238,0;8.0888,6.9178,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4726,5.9469,0;2.5224,5.6352,0;7.1479,8.1886,0;8.0985,8.499,0;2.2107,6.5854,0;3.1609,6.8971,0;1.9109,-2.0782,0;3.4199,11.4665,0;6.0877,-1.1003,0;

Duplicates CHEMBL5193382_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.sdf

Formula	C₃₈H₃₂N₆O₆
MW	668.71
InChIKey	PMMZPGMIWSGMKG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	88
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.67
logP	6.1224
PSA	151.4
MR	194.067
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.79146
PM7_Total_Energy_ev	-7983.46218
PM7_Electronic_Energy_ev	-95934.47472
PM7_Dipole_Debye	2.60398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	506.77
PM7_COSMO_Volue_cubic_ang	791.89
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.007
PM7_Global_Hardness_ev	3.5035
PM7_Global_Softness_ev	0.2854288568574283
PM7_Chemical_Potential_ev	-4.7365
PM7_Electronigativity_ev	4.7365
PM7_Back_Donation_Energy_ev	-0.875875
PM7_Electrophilicity_ev	3.2017171756814613
OPENEYE_Name	(3~{Z})-1-[[1-[2-[4-[(~{E})-3-(2-ethoxyphenyl)prop-2-enoyl]-3-hydroxy-phenoxy]ethyl]triazol-4-yl]methyl]-3-[(3~{E})-3-hydroxyiminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NO)c4ccccc4N3)C(=O)N2Cc5cn(nn5)CCOc6ccc(c(c6)O)C(=O)C=Cc7ccccc7OCC
Canonical_SMILES	CCOc1ccccc1/C=C/C(=O)c1ccc(cc1O)OCCn1nnc(c1)CN1c2ccccc2/C(=C2/Nc3c(/C2=NO)cccc3)/C1=O
InChI	1/C38H32N6O6/c1-2-49-34-14-8-3-9-24(34)15-18-32(45)29-17-16-26(21-33(29)46)50-20-19-43-22-25(40-42-43)23-44-31-13-7-5-11-28(31)35(38(44)47)37-36(41-48)27-10-4-6-12-30(27)39-37/h3-18,21-22,39,46,48H,2,19-20,23H2,1H3
InChI_3D	1S/C38H32N6O6/c1-2-49-34-14-8-3-9-24(34)15-18-32(45)29-17-16-26(21-33(29)46)50-20-19-43-22-25(40-42-43)23-44-31-13-7-5-11-28(31)35(38(44)47)37-36(41-48)27-10-4-6-12-30(27)39-37/h3-18,21-22,39,46,48H,2,19-20,23H2,1H3/b18-15+,37-35-,41-36+
AuxInfo	1/0/N:34,37,3,2,1,5,4,6,9,8,7,12,11,13,31,14,10,32,36,38,15,16,35,19,26,23,18,17,20,22,21,33,25,24,27,28,29,30,43,39,41,40,42,44,46,47,45,48,50,49/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;s4;s5;s6;d10;;;d7;d8;d9;s10;d11s17;d12s18;s14d15;d13s19;s15d20;d16;s17;s18;w27s28;s27;s19;w31;s20s32;;s26;;s34;s36;s26;d39;w28;s16s36s40;s22s29;s21s30s35;d30;d33;s25;s41;s23s38;s24s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s31;s32;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s43;s47;s48;/rC:;4.4955,-4.2335,0;9.3241,11.5344,0;0,1.0058,0;3.5389,-4.5442,0;9.6372,10.5846,0;.868,-.4978,0;4.7008,-3.2542,0;8.3462,11.7438,0;4.6904,8.9749,0;.868,1.5138,0;2.7876,-3.8756,0;8.9656,9.8367,0;4.0201,8.2327,0;2.7291,9.392,0;2.7251,4.0287,0;1.736,-.0012,0;3.9604,-2.582,0;7.6747,10.9958,0;4.3784,9.9305,0;1.736,1.0058,0;3.0027,-2.8931,0;3.0411,8.4364,0;7.981,10.0385,0;3.3962,10.1439,0;3.3118,3.219,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;6.6968,11.2052,0;6.0266,10.4631,0;5.0487,10.6726,0;7.9336,7.3932,0;3.0028,2.268,0;2.9975,5.791,0;7.6232,8.3438,0;2.6858,6.7412,0;4.2639,3.5298,0;4.265,4.5313,0;4.7697,-.9873,0;3.3093,4.8409,0;2.4109,-2.0783,0;2.6938,1.3169,0;4.2858,.5024,0;4.7412,11.6241,0;3.0859,11.0945,0;5.6832,-1.3941,0;2.3741,7.6914,0;7.3129,9.2944,0;-.4327,-.2506,0;4.8676,-4.5676,0;9.6581,11.9064,0;-.4337,1.2545,0;3.4364,-5.0336,0;10.1266,10.4821,0;.8677,-.9978,0;5.1765,-3.1,0;8.1917,12.2193,0;5.1795,8.8709,0;.868,2.0138,0;2.3121,-4.03,0;9.1222,9.3618,0;4.1753,7.7574,0;2.2396,9.4938,0;2.2251,4.0279,0;6.5431,11.681,0;6.1803,9.9874,0;8.4089,7.5483,0;7.4583,7.238,0;8.0888,6.9178,0;3.4783,2.1135,0;2.5273,2.4225,0;3.4726,5.9469,0;2.5224,5.6352,0;7.1479,8.1886,0;8.0985,8.499,0;2.2107,6.5854,0;3.1609,6.8971,0;1.9109,-2.0782,0;3.4199,11.4665,0;6.0877,-1.1003,0;
Duplicates	CHEMBL5193382_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193382_t0.sdf