CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185100_t0 (2526857)

Formula C₁₉H₁₆N₆O₃

MW 376.37

InChIKey HADMBUXJGCALMH-YKAMAPEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.66

logP 3.2075

PSA 132.09

MR 101.808

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.05117

PM7_Total_Energy_ev -4548.25108

PM7_Electronic_Energy_ev -33944.25691

PM7_Dipole_Debye 4.0152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.011

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 388.97

PM7_COSMO_Volue_cubic_ang 424.35

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 9.011

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.0985

PM7_Electronigativity_ev 5.0985

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.3220066773162937

OPENEYE_Name (~{E})-3-[4-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enehydroxamic acid

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(cc4)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1)Cn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C19H16N6O3/c20-19-22-17(15-2-1-9-28-15)14-10-21-25(18(14)23-19)11-13-5-3-12(4-6-13)7-8-16(26)24-27/h1-10,27H,11H2,(H,24,26)(H2,20,22,23)/f/h24H,20H2

InChI_3D 1S/C19H16N6O3/c20-19-22-17(15-2-1-9-28-15)14-10-21-25(18(14)23-19)11-13-5-3-12(4-6-13)7-8-16(26)24-27/h1-10,27H,11H2,(H,24,26)(H2,20,22,23)/b8-7+

AuxInfo 1/1/N:1,6,2,3,4,5,16,17,8,7,19,10,11,9,13,18,12,14,15,24,20,21,22,25,23,26,28,27/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d9;d6s12;s9;;s10;w16;s17;s11;d7;s12d15;d14s15;s14s19s20;s15;s18;d18;s8s13;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s19;s19;s24;s24;s25;s28;/rC:-.5015,2.5424,0;2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;3.0649,-5.6405,0;2.4437,-3.7284,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.3739,-6.5915,0;4.352,-6.7995,0;4.661,-7.7506,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;5.6391,-7.9585,0;3.9918,-8.4937,0;.8121,1.5913,0;5.9481,-8.9096,0;-.7955,2.9469,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;3.0393,-6.9631,0;4.6866,-6.428,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.9737,-7.587,0;6.4372,-9.0136,0;

Duplicates CHEMBL5185100_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.sdf

Formula	C₁₉H₁₆N₆O₃
MW	376.37
InChIKey	HADMBUXJGCALMH-YKAMAPEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.66
logP	3.2075
PSA	132.09
MR	101.808
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.05117
PM7_Total_Energy_ev	-4548.25108
PM7_Electronic_Energy_ev	-33944.25691
PM7_Dipole_Debye	4.0152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.011
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	388.97
PM7_COSMO_Volue_cubic_ang	424.35
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	9.011
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.0985
PM7_Electronigativity_ev	5.0985
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.3220066773162937
OPENEYE_Name	(~{E})-3-[4-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enehydroxamic acid
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(cc4)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1)Cn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C19H16N6O3/c20-19-22-17(15-2-1-9-28-15)14-10-21-25(18(14)23-19)11-13-5-3-12(4-6-13)7-8-16(26)24-27/h1-10,27H,11H2,(H,24,26)(H2,20,22,23)/f/h24H,20H2
InChI_3D	1S/C19H16N6O3/c20-19-22-17(15-2-1-9-28-15)14-10-21-25(18(14)23-19)11-13-5-3-12(4-6-13)7-8-16(26)24-27/h1-10,27H,11H2,(H,24,26)(H2,20,22,23)/b8-7+
AuxInfo	1/1/N:1,6,2,3,4,5,16,17,8,7,19,10,11,9,13,18,12,14,15,24,20,21,22,25,23,26,28,27/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d9;d6s12;s9;;s10;w16;s17;s11;d7;s12d15;d14s15;s14s19s20;s15;s18;d18;s8s13;s25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s17;s19;s19;s24;s24;s25;s28;/rC:-.5015,2.5424,0;2.0861,-5.4354,0;3.7362,-4.8993,0;1.7756,-4.4793,0;3.4257,-3.9433,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;3.0649,-5.6405,0;2.4437,-3.7284,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;3.3739,-6.5915,0;4.352,-6.7995,0;4.661,-7.7506,0;2.1348,-2.7774,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;5.6391,-7.9585,0;3.9918,-8.4937,0;.8121,1.5913,0;5.9481,-8.9096,0;-.7955,2.9469,0;1.7521,-5.8074,0;4.2252,-5.004,0;1.2862,-4.3768,0;3.7613,-3.5727,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;3.0393,-6.9631,0;4.6866,-6.428,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;5.9737,-7.587,0;6.4372,-9.0136,0;
Duplicates	CHEMBL5185100_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t0.sdf