CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193612_t0 (2536117)

Formula C₂₃H₂₅N₇O₃

MW 447.5

InChIKey JUHLHZLQAOJQGK-PVANZQSZNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.26

logP 3.6792

PSA 119.98

MR 131.25

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.01197

PM7_Total_Energy_ev -5349.23578

PM7_Electronic_Energy_ev -46476.66256

PM7_Dipole_Debye 3.94937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.396

PM7_LUMO_Energy_ev -0.9

PM7_COSMO_Area_square_ang 463.31

PM7_COSMO_Volue_cubic_ang 530.54

PM7_Electron_Affinity_ev 0.9

PM7_Ionization_Energy_ev 8.396

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 2.8820576307363925

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

SMILES c1cc(cc(c1)C(=O)O)c2ccc(o2)C=NNc3nc(nc(n3)N4CCCC4)N5CCCC5

Canonical_SMILES OC(=O)c1cccc(c1)c1ccc(o1)/C=N/Nc1nc(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/h5-9,14-15H,1-4,10-13H2,(H,31,32)(H,25,26,27,28)/f/h28,31H

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/h5-9,14-15H,1-4,10-13H2,(H,31,32)(H,25,26,27,28)/b24-15+

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:16,17,18,19,1,2,3,5,4,20,21,22,23,6,14,7,8,10,9,15,13,11,12,27,25,26,24,30,28,29,33,31,32/E:(1,2,3,4)(10,11,12,13)(22,23)(25,26)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;;;s10;s8;;s16;;s18;s16;s17;s18;s19;d11s12;s11d13;d12s13;w14;s11s20s21;s12s22s23;s13s27;d15;s9s10;s15;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s33;/rC:8.0907,-3.149,0;7.6811,-2.2368,0;7.5002,-3.9624,0;6.7847,-.3518,0;6.1157,.3935,0;6.0962,-2.9431,0;6.6868,-2.1297,0;6.4999,-3.8636,0;6.2811,-1.2156,0;5.1991,-.0102,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;5.9123,-4.6728,0;-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;3.467,-.0051,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.9178,-4.5686,0;5.3022,-1.0095,0;6.3194,-5.5862,0;8.5881,-3.2004,0;7.9748,-1.8322,0;7.705,-4.4185,0;7.2821,-.3009,0;6.221,.8823,0;5.5991,-2.8895,0;4.336,.9923,0;-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;2.604,.9974,0;6.0256,-5.9908,0;

Duplicates CHEMBL5193612_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.sdf

Formula	C₂₃H₂₅N₇O₃
MW	447.5
InChIKey	JUHLHZLQAOJQGK-PVANZQSZNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.26
logP	3.6792
PSA	119.98
MR	131.25
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.01197
PM7_Total_Energy_ev	-5349.23578
PM7_Electronic_Energy_ev	-46476.66256
PM7_Dipole_Debye	3.94937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.396
PM7_LUMO_Energy_ev	-0.9
PM7_COSMO_Area_square_ang	463.31
PM7_COSMO_Volue_cubic_ang	530.54
PM7_Electron_Affinity_ev	0.9
PM7_Ionization_Energy_ev	8.396
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	2.8820576307363925
OPENEYE_Name	3-[5-[(~{E})-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazono]methyl]-2-furyl]benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccc(o2)C=NNc3nc(nc(n3)N4CCCC4)N5CCCC5
Canonical_SMILES	OC(=O)c1cccc(c1)c1ccc(o1)/C=N/Nc1nc(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/h5-9,14-15H,1-4,10-13H2,(H,31,32)(H,25,26,27,28)/f/h28,31H
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/h5-9,14-15H,1-4,10-13H2,(H,31,32)(H,25,26,27,28)/b24-15+
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:16,17,18,19,1,2,3,5,4,20,21,22,23,6,14,7,8,10,9,15,13,11,12,27,25,26,24,30,28,29,33,31,32/E:(1,2,3,4)(10,11,12,13)(22,23)(25,26)(29,30)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s4;;s2d6;d3s6;d4s7;d5;;;;s10;s8;;s16;;s18;s16;s17;s18;s19;d11s12;s11d13;d12s13;w14;s11s20s21;s12s22s23;s13s27;d15;s9s10;s15;s1;s2;s3;s4;s5;s6;s14;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s30;s33;/rC:8.0907,-3.149,0;7.6811,-2.2368,0;7.5002,-3.9624,0;6.7847,-.3518,0;6.1157,.3935,0;6.0962,-2.9431,0;6.6868,-2.1297,0;6.4999,-3.8636,0;6.2811,-1.2156,0;5.1991,-.0102,0;;.8675,-1.5027,0;1.735,0,0;4.3345,.4923,0;5.9123,-4.6728,0;-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;3.467,-.0051,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;4.9178,-4.5686,0;5.3022,-1.0095,0;6.3194,-5.5862,0;8.5881,-3.2004,0;7.9748,-1.8322,0;7.705,-4.4185,0;7.2821,-.3009,0;6.221,.8823,0;5.5991,-2.8895,0;4.336,.9923,0;-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;2.604,.9974,0;6.0256,-5.9908,0;
Duplicates	CHEMBL5193612_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193612_t0.sdf