CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190098 (2532272)

Formula C₁₈H₁₆N₆O₄

MW 380.36

InChIKey DYWCVSFKVGGQAG-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.8386

PSA 141.32

MR 98.4301

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.62987

PM7_Total_Energy_ev -4720.76817

PM7_Electronic_Energy_ev -35407.1638

PM7_Dipole_Debye 4.87659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 381.69

PM7_COSMO_Volue_cubic_ang 418.99

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.308597553966024

OPENEYE_Name 4-[2-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]benzenecarbohydroxamic acid

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)CCOc4ccc(cc4)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc(cc1)OCCn1ncc2c1nc(N)nc2c1ccco1

InChI 1/C18H16N6O4/c19-18-21-15(14-2-1-8-28-14)13-10-20-24(16(13)22-18)7-9-27-12-5-3-11(4-6-12)17(25)23-26/h1-6,8,10,26H,7,9H2,(H,23,25)(H2,19,21,22)/f/h23H,19H2

InChI_3D 1S/C18H16N6O4/c19-18-21-15(14-2-1-8-28-14)13-10-20-24(16(13)22-18)7-9-27-12-5-3-11(4-6-12)17(25)23-26/h1-6,8,10,26H,7,9H2,(H,23,25)(H2,19,21,22)

AuxInfo 1/1/N:1,6,2,3,4,5,17,8,18,7,10,11,9,13,12,14,16,15,23,19,20,21,24,22,25,27,28,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d9;d6s12;s9;;s10;;s17;d7;s12d15;d14s15;s14s17s19;s15;s16;d16;s8s13;s24;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s23;s23;s24;s27;/rC:-.5015,2.5424,0;.4265,-5.9664,0;1.7158,-7.1274,0;1.0992,-5.2194,0;2.3885,-6.3804,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;.7383,-6.9166,0;2.0835,-5.4226,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;.0691,-7.6597,0;2.1348,-2.7774,0;2.4437,-3.7284,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3781,-8.6108,0;-.909,-7.4517,0;.8121,1.5913,0;-.2911,-9.3539,0;2.7527,-4.6795,0;-.7955,2.9469,0;-.0627,-5.8631,0;1.8696,-7.6031,0;.9433,-4.7443,0;2.8772,-6.4858,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.8671,-8.7147,0;-.1366,-9.8294,0;

Duplicates CHEMBL5190098

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.sdf

Formula	C₁₈H₁₆N₆O₄
MW	380.36
InChIKey	DYWCVSFKVGGQAG-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.8386
PSA	141.32
MR	98.4301
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.62987
PM7_Total_Energy_ev	-4720.76817
PM7_Electronic_Energy_ev	-35407.1638
PM7_Dipole_Debye	4.87659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	381.69
PM7_COSMO_Volue_cubic_ang	418.99
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.308597553966024
OPENEYE_Name	4-[2-[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]benzenecarbohydroxamic acid
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)CCOc4ccc(cc4)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc(cc1)OCCn1ncc2c1nc(N)nc2c1ccco1
InChI	1/C18H16N6O4/c19-18-21-15(14-2-1-8-28-14)13-10-20-24(16(13)22-18)7-9-27-12-5-3-11(4-6-12)17(25)23-26/h1-6,8,10,26H,7,9H2,(H,23,25)(H2,19,21,22)/f/h23H,19H2
InChI_3D	1S/C18H16N6O4/c19-18-21-15(14-2-1-8-28-14)13-10-20-24(16(13)22-18)7-9-27-12-5-3-11(4-6-12)17(25)23-26/h1-6,8,10,26H,7,9H2,(H,23,25)(H2,19,21,22)
AuxInfo	1/1/N:1,6,2,3,4,5,17,8,18,7,10,11,9,13,12,14,16,15,23,19,20,21,24,22,25,27,28,26/E:(3,4)(5,6)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;;d1;s7;s2d3;s4d5;d9;d6s12;s9;;s10;;s17;d7;s12d15;d14s15;s14s17s19;s15;s16;d16;s8s13;s24;s11s18;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s23;s23;s24;s27;/rC:-.5015,2.5424,0;.4265,-5.9664,0;1.7158,-7.1274,0;1.0992,-5.2194,0;2.3885,-6.3804,0;-.8097,1.5895,0;1.8258,-.1969,0;.4984,2.5412,0;.868,-.5079,0;.7383,-6.9166,0;2.0835,-5.4226,0;;0,1,0;.868,-1.515,0;-.868,-1.5137,0;.0691,-7.6597,0;2.1348,-2.7774,0;2.4437,-3.7284,0;2.4178,-1.0115,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;.3781,-8.6108,0;-.909,-7.4517,0;.8121,1.5913,0;-.2911,-9.3539,0;2.7527,-4.6795,0;-.7955,2.9469,0;-.0627,-5.8631,0;1.8696,-7.6031,0;.9433,-4.7443,0;2.8772,-6.4858,0;-1.2852,1.4349,0;1.9803,.2786,0;.7915,2.9463,0;1.6592,-2.9319,0;2.6103,-2.6229,0;2.9193,-3.574,0;1.9682,-3.8829,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;.8671,-8.7147,0;-.1366,-9.8294,0;
Duplicates	CHEMBL5190098
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190098.sdf