CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193612_t1 (2536118)

Formula C₂₃H₂₄N₇O₃

MW 446.49

InChIKey SRMLLPXYXKXNAG-ODYKZWLGNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.32

logP 4.4441

PSA 120.31

MR 128.639

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.56721

PM7_Total_Energy_ev -5336.89902

PM7_Electronic_Energy_ev -46978.34363

PM7_Dipole_Debye 20.04047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.23

PM7_LUMO_Energy_ev 1.508

PM7_COSMO_Area_square_ang 450.79

PM7_COSMO_Volue_cubic_ang 526.45

PM7_Electron_Affinity_ev -1.508

PM7_Ionization_Energy_ev 5.23

PM7_Energy_Gap_ev 6.738

PM7_Global_Hardness_ev 3.369

PM7_Global_Softness_ev 0.2968239833778569

PM7_Chemical_Potential_ev -1.861

PM7_Electronigativity_ev 1.861

PM7_Back_Donation_Energy_ev -0.84225

PM7_Electrophilicity_ev 0.5139983674680915

OPENEYE_Name 3-[5-[[(~{E})-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)azo]methyl]-2-furyl]benzoate

SMILES c1cc(cc(c1)C(=O)[O-])c2ccc(o2)CN=Nc3nc(nc(n3)N4CCCC4)N5CCCC5

Canonical_SMILES OC(=O)c1cccc(c1)c1ccc(o1)C/N=N/c1nc(nc(n1)N1CCCC1)N1CCCC1

InChI 1/C23H25N7O3/c31-20(32)17-7-5-6-16(14-17)19-9-8-18(33-19)15-24-28-21-25-22(29-10-1-2-11-29)27-23(26-21)30-12-3-4-13-30/h5-9,14H,1-4,10-13,15H2,(H,31,32)/p-1/fC23H24N7O3/q-1

InChI_3D 1S/C23H25N7O3/c31-20(32)17-7-5-6-16(14-17)19-9-8-18(33-19)15-24-28-21-25-22(29-10-1-2-11-29)27-23(26-21)30-12-3-4-13-30/h5-9,14H,1-4,10-13,15H2,(H,31,32)/b28-24+

AuxInfo 1/1/N:16,17,18,19,1,2,3,5,4,20,21,22,23,6,14,7,8,10,9,15,13,11,12,27,25,26,24,30,28,29,31,33,32/E:(1,2,3,4)(10,11,12,13)(22,23)(25,26)(29,30)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;;;s10;s8;;s16;;s18;s16;s17;s18;s19;d11s12;s11d13;d12s13;s14;s11s20s21;s12s22s23;s13w27;d15;s9s10;s15;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:8.5045,3.4272,0;7.5097,3.5285,0;8.9137,2.509,0;5.429,3.6947,0;4.4491,3.488,0;7.3289,1.8028,0;6.9198,2.721,0;8.3279,1.6922,0;5.9254,2.8266,0;4.3404,2.4923,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;8.735,.7788,0;-1.9547,1.7009,0;-2.4543,.8329,0;.3643,-4.0445,0;1.3658,-4.0461,0;-.9769,1.4918,0;-1.7848,.0879,0;.0593,-3.0923,0;1.6791,-3.0947,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;8.1474,-.0305,0;5.2574,2.0819,0;9.7295,.6745,0;8.7977,3.8322,0;7.3061,3.9852,0;9.4111,2.4584,0;5.6337,4.1509,0;4.0784,3.8236,0;7.0339,1.3991,0;3.7217,1.5611,0;3.2242,2.4286,0;-2.4116,1.904,0;-1.8001,2.1764,0;-2.7889,.4614,0;-2.8589,1.1265,0;.4154,-4.5419,0;-.1251,-4.1469,0;1.8546,-4.1516,0;1.3124,-4.5432,0;-.9251,1.9891,0;-.4769,1.4933,0;-1.5347,-.345,0;-2.1894,-.2059,0;-.3979,-3.2947,0;-.1907,-2.6592,0;1.9302,-2.6624,0;2.1352,-3.2996,0;

Duplicates CHEMBL5193612_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.sdf

Formula	C₂₃H₂₄N₇O₃
MW	446.49
InChIKey	SRMLLPXYXKXNAG-ODYKZWLGNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.32
logP	4.4441
PSA	120.31
MR	128.639
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.56721
PM7_Total_Energy_ev	-5336.89902
PM7_Electronic_Energy_ev	-46978.34363
PM7_Dipole_Debye	20.04047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.23
PM7_LUMO_Energy_ev	1.508
PM7_COSMO_Area_square_ang	450.79
PM7_COSMO_Volue_cubic_ang	526.45
PM7_Electron_Affinity_ev	-1.508
PM7_Ionization_Energy_ev	5.23
PM7_Energy_Gap_ev	6.738
PM7_Global_Hardness_ev	3.369
PM7_Global_Softness_ev	0.2968239833778569
PM7_Chemical_Potential_ev	-1.861
PM7_Electronigativity_ev	1.861
PM7_Back_Donation_Energy_ev	-0.84225
PM7_Electrophilicity_ev	0.5139983674680915
OPENEYE_Name	3-[5-[[(~{E})-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)azo]methyl]-2-furyl]benzoate
SMILES	c1cc(cc(c1)C(=O)[O-])c2ccc(o2)CN=Nc3nc(nc(n3)N4CCCC4)N5CCCC5
Canonical_SMILES	OC(=O)c1cccc(c1)c1ccc(o1)C/N=N/c1nc(nc(n1)N1CCCC1)N1CCCC1
InChI	1/C23H25N7O3/c31-20(32)17-7-5-6-16(14-17)19-9-8-18(33-19)15-24-28-21-25-22(29-10-1-2-11-29)27-23(26-21)30-12-3-4-13-30/h5-9,14H,1-4,10-13,15H2,(H,31,32)/p-1/fC23H24N7O3/q-1
InChI_3D	1S/C23H25N7O3/c31-20(32)17-7-5-6-16(14-17)19-9-8-18(33-19)15-24-28-21-25-22(29-10-1-2-11-29)27-23(26-21)30-12-3-4-13-30/h5-9,14H,1-4,10-13,15H2,(H,31,32)/b28-24+
AuxInfo	1/1/N:16,17,18,19,1,2,3,5,4,20,21,22,23,6,14,7,8,10,9,15,13,11,12,27,25,26,24,30,28,29,31,33,32/E:(1,2,3,4)(10,11,12,13)(22,23)(25,26)(29,30)(31,32)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;;;s10;s8;;s16;;s18;s16;s17;s18;s19;d11s12;s11d13;d12s13;s14;s11s20s21;s12s22s23;s13w27;d15;s9s10;s15;s1;s2;s3;s4;s5;s6;s14;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:8.5045,3.4272,0;7.5097,3.5285,0;8.9137,2.509,0;5.429,3.6947,0;4.4491,3.488,0;7.3289,1.8028,0;6.9198,2.721,0;8.3279,1.6922,0;5.9254,2.8266,0;4.3404,2.4923,0;;.8675,-1.5027,0;1.735,0,0;3.4729,1.9949,0;8.735,.7788,0;-1.9547,1.7009,0;-2.4543,.8329,0;.3643,-4.0445,0;1.3658,-4.0461,0;-.9769,1.4918,0;-1.7848,.0879,0;.0593,-3.0923,0;1.6791,-3.0947,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;2.6054,1.4974,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;8.1474,-.0305,0;5.2574,2.0819,0;9.7295,.6745,0;8.7977,3.8322,0;7.3061,3.9852,0;9.4111,2.4584,0;5.6337,4.1509,0;4.0784,3.8236,0;7.0339,1.3991,0;3.7217,1.5611,0;3.2242,2.4286,0;-2.4116,1.904,0;-1.8001,2.1764,0;-2.7889,.4614,0;-2.8589,1.1265,0;.4154,-4.5419,0;-.1251,-4.1469,0;1.8546,-4.1516,0;1.3124,-4.5432,0;-.9251,1.9891,0;-.4769,1.4933,0;-1.5347,-.345,0;-2.1894,-.2059,0;-.3979,-3.2947,0;-.1907,-2.6592,0;1.9302,-2.6624,0;2.1352,-3.2996,0;
Duplicates	CHEMBL5193612_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t1.sdf