CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197542_t1 (2540418)

Formula C₃₉H₃₄N₆O₆

MW 682.73

InChIKey XMZZZYCGLBENJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 51

Number_Rings 7

Number_Bonds 91

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 12

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 7.06

logP 8.0024

PSA 156.85

MR 196.055

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.1656

PM7_Total_Energy_ev -8132.18277

PM7_Electronic_Energy_ev -99601.92344

PM7_Dipole_Debye 10.09819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.184

PM7_LUMO_Energy_ev -0.665

PM7_COSMO_Area_square_ang 525.29

PM7_COSMO_Volue_cubic_ang 823.05

PM7_Electron_Affinity_ev 0.665

PM7_Ionization_Energy_ev 8.184

PM7_Energy_Gap_ev 7.519

PM7_Global_Hardness_ev 3.7595

PM7_Global_Softness_ev 0.26599281819390874

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -0.939875

PM7_Electrophilicity_ev 2.6035643370129007

OPENEYE_Name (~{E})-1-[2-hydroxy-4-[2-[4-[[2-hydroxy-3-(3-nitroso-1~{H}-indol-2-yl)indol-1-yl]methyl]triazol-1-yl]ethoxy]phenyl]-3-(2-propoxyphenyl)prop-2-en-1-one

SMILES c1ccc2c(c1)c(c(n2Cc3cn(nn3)CCOc4ccc(c(c4)O)C(=O)C=Cc5ccccc5OCCC)O)c6c(c7ccccc7[nH]6)N=O

Canonical_SMILES CCCOc1ccccc1/C=C/C(=O)c1ccc(cc1O)OCCn1nnc(c1)Cn1c2ccccc2c(c1O)c1[nH]c2c(c1N=O)cccc2

InChI 1/C39H34N6O6/c1-2-20-51-35-14-8-3-9-25(35)15-18-33(46)30-17-16-27(22-34(30)47)50-21-19-44-23-26(41-43-44)24-45-32-13-7-5-11-29(32)36(39(45)48)38-37(42-49)28-10-4-6-12-31(28)40-38/h3-18,22-23,40,47-48H,2,19-21,24H2,1H3

InChI_3D 1S/C39H34N6O6/c1-2-20-51-35-14-8-3-9-25(35)15-18-33(46)30-17-16-27(22-34(30)47)50-21-19-44-23-26(41-43-44)24-45-32-13-7-5-11-29(32)36(39(45)48)38-37(42-49)28-10-4-6-12-31(28)40-38/h3-18,22-23,40,47-48H,2,19-21,24H2,1H3/b18-15+

AuxInfo 1/0/N:34,36,3,2,1,5,4,6,9,8,7,12,11,13,31,14,10,32,37,38,39,15,16,35,19,26,23,18,17,20,22,21,33,25,24,27,28,29,30,44,40,42,41,43,45,47,48,46,49,50,51/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;s4;s5;s6;d10;;;d7;d8;d9;s10;d11s17;d12s18;s14d15;d13s19;s15d20;d16;s17;s18;s27d28;d27;s19;w31;s20s32;;s26;s34;;s36;s37;s26;d40;s28;s16s37s41;s22s29;s21s30s35;s30;d33;s25;d42;s23s39;s24s38;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;s39;s39;s44;s46;s48;/rC:;4.4955,-4.2335,0;2.1296,13.9244,0;0,1.0058,0;3.5389,-4.5442,0;2.789,14.6763,0;.868,-.4978,0;4.7008,-3.2542,0;2.4456,12.9756,0;3.3945,10.1351,0;.868,1.5138,0;2.7876,-3.8756,0;3.7743,14.4773,0;2.7307,9.3871,0;4.0252,8.2317,0;2.7251,4.0287,0;1.736,-.0012,0;3.9604,-2.582,0;3.4309,12.7767,0;4.3786,9.9303,0;1.736,1.0058,0;3.0027,-2.8931,0;3.0411,8.4364,0;4.1003,13.5265,0;4.699,8.9776,0;3.3118,3.219,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;3.7468,11.8279,0;4.7264,11.6271,0;5.0423,10.6783,0;7.065,15.5784,0;3.0028,2.268,0;6.4035,14.8285,0;2.9975,5.791,0;5.742,14.0785,0;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;6.022,10.4775,0;5.678,8.7739,0;5.6832,-1.3941,0;2.3741,7.6914,0;5.0805,13.3286,0;-.4327,-.2506,0;4.8676,-4.5676,0;1.6395,14.0234,0;-.4337,1.2545,0;3.4364,-5.0336,0;2.6289,15.15,0;.8677,-.9978,0;5.1765,-3.1,0;2.1143,12.6011,0;3.2373,10.6097,0;.868,2.0138,0;2.3121,-4.03,0;4.1039,14.8533,0;2.2412,9.4889,0;4.1804,7.7564,0;2.2251,4.0279,0;3.4149,11.4539,0;5.0583,12.0011,0;7.44,15.2477,0;6.69,15.9092,0;7.3958,15.9534,0;3.4783,2.1135,0;2.5273,2.4225,0;6.0285,15.1592,0;6.7785,14.4977,0;3.4726,5.9469,0;2.5224,5.6352,0;5.367,14.4093,0;6.117,13.7478,0;2.2107,6.5854,0;3.1609,6.8971,0;1.9109,-2.0782,0;4.5358,.9354,0;6.011,9.1469,0;

Duplicates CHEMBL5197542_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.sdf

Formula	C₃₉H₃₄N₆O₆
MW	682.73
InChIKey	XMZZZYCGLBENJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	51
Number_Rings	7
Number_Bonds	91
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	12
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	7.06
logP	8.0024
PSA	156.85
MR	196.055
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.1656
PM7_Total_Energy_ev	-8132.18277
PM7_Electronic_Energy_ev	-99601.92344
PM7_Dipole_Debye	10.09819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.184
PM7_LUMO_Energy_ev	-0.665
PM7_COSMO_Area_square_ang	525.29
PM7_COSMO_Volue_cubic_ang	823.05
PM7_Electron_Affinity_ev	0.665
PM7_Ionization_Energy_ev	8.184
PM7_Energy_Gap_ev	7.519
PM7_Global_Hardness_ev	3.7595
PM7_Global_Softness_ev	0.26599281819390874
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-0.939875
PM7_Electrophilicity_ev	2.6035643370129007
OPENEYE_Name	(~{E})-1-[2-hydroxy-4-[2-[4-[[2-hydroxy-3-(3-nitroso-1~{H}-indol-2-yl)indol-1-yl]methyl]triazol-1-yl]ethoxy]phenyl]-3-(2-propoxyphenyl)prop-2-en-1-one
SMILES	c1ccc2c(c1)c(c(n2Cc3cn(nn3)CCOc4ccc(c(c4)O)C(=O)C=Cc5ccccc5OCCC)O)c6c(c7ccccc7[nH]6)N=O
Canonical_SMILES	CCCOc1ccccc1/C=C/C(=O)c1ccc(cc1O)OCCn1nnc(c1)Cn1c2ccccc2c(c1O)c1[nH]c2c(c1N=O)cccc2
InChI	1/C39H34N6O6/c1-2-20-51-35-14-8-3-9-25(35)15-18-33(46)30-17-16-27(22-34(30)47)50-21-19-44-23-26(41-43-44)24-45-32-13-7-5-11-29(32)36(39(45)48)38-37(42-49)28-10-4-6-12-31(28)40-38/h3-18,22-23,40,47-48H,2,19-21,24H2,1H3
InChI_3D	1S/C39H34N6O6/c1-2-20-51-35-14-8-3-9-25(35)15-18-33(46)30-17-16-27(22-34(30)47)50-21-19-44-23-26(41-43-44)24-45-32-13-7-5-11-29(32)36(39(45)48)38-37(42-49)28-10-4-6-12-31(28)40-38/h3-18,22-23,40,47-48H,2,19-21,24H2,1H3/b18-15+
AuxInfo	1/0/N:34,36,3,2,1,5,4,6,9,8,7,12,11,13,31,14,10,32,37,38,39,15,16,35,19,26,23,18,17,20,22,21,33,25,24,27,28,29,30,44,40,42,41,43,45,47,48,46,49,50,51/rA:85nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;s4;s5;s6;d10;;;d7;d8;d9;s10;d11s17;d12s18;s14d15;d13s19;s15d20;d16;s17;s18;s27d28;d27;s19;w31;s20s32;;s26;s34;;s36;s37;s26;d40;s28;s16s37s41;s22s29;s21s30s35;s30;d33;s25;d42;s23s39;s24s38;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;s39;s39;s44;s46;s48;/rC:;4.4955,-4.2335,0;2.1296,13.9244,0;0,1.0058,0;3.5389,-4.5442,0;2.789,14.6763,0;.868,-.4978,0;4.7008,-3.2542,0;2.4456,12.9756,0;3.3945,10.1351,0;.868,1.5138,0;2.7876,-3.8756,0;3.7743,14.4773,0;2.7307,9.3871,0;4.0252,8.2317,0;2.7251,4.0287,0;1.736,-.0012,0;3.9604,-2.582,0;3.4309,12.7767,0;4.3786,9.9303,0;1.736,1.0058,0;3.0027,-2.8931,0;3.0411,8.4364,0;4.1003,13.5265,0;4.699,8.9776,0;3.3118,3.219,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;3.7468,11.8279,0;4.7264,11.6271,0;5.0423,10.6783,0;7.065,15.5784,0;3.0028,2.268,0;6.4035,14.8285,0;2.9975,5.791,0;5.742,14.0785,0;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;6.022,10.4775,0;5.678,8.7739,0;5.6832,-1.3941,0;2.3741,7.6914,0;5.0805,13.3286,0;-.4327,-.2506,0;4.8676,-4.5676,0;1.6395,14.0234,0;-.4337,1.2545,0;3.4364,-5.0336,0;2.6289,15.15,0;.8677,-.9978,0;5.1765,-3.1,0;2.1143,12.6011,0;3.2373,10.6097,0;.868,2.0138,0;2.3121,-4.03,0;4.1039,14.8533,0;2.2412,9.4889,0;4.1804,7.7564,0;2.2251,4.0279,0;3.4149,11.4539,0;5.0583,12.0011,0;7.44,15.2477,0;6.69,15.9092,0;7.3958,15.9534,0;3.4783,2.1135,0;2.5273,2.4225,0;6.0285,15.1592,0;6.7785,14.4977,0;3.4726,5.9469,0;2.5224,5.6352,0;5.367,14.4093,0;6.117,13.7478,0;2.2107,6.5854,0;3.1609,6.8971,0;1.9109,-2.0782,0;4.5358,.9354,0;6.011,9.1469,0;
Duplicates	CHEMBL5197542_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197542_t1.sdf