CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185100_t1 (2526858)

Formula C₁₉H₁₆N₆O₃

MW 376.37

InChIKey BKLSKRMJMIMXCR-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 3.5236

PSA 129.26

MR 102.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.14064

PM7_Total_Energy_ev -4547.57741

PM7_Electronic_Energy_ev -34203.31417

PM7_Dipole_Debye 2.96893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -1.81

PM7_COSMO_Area_square_ang 389.39

PM7_COSMO_Volue_cubic_ang 430.65

PM7_Electron_Affinity_ev 1.81

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 7.16

PM7_Global_Hardness_ev 3.58

PM7_Global_Softness_ev 0.27932960893854747

PM7_Chemical_Potential_ev -5.39

PM7_Electronigativity_ev 5.39

PM7_Back_Donation_Energy_ev -0.895

PM7_Electrophilicity_ev 4.057555865921787

OPENEYE_Name 3-[4-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-~{N}-oxo-propanamide

SMILES c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(cc4)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1ccc(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/h1-6,9-10H,7-8,11H2,(H2,20,22,23)/f/h20H2

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/h1-6,9-10H,7-8,11H2,(H2,20,22,23)

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;s16;s17;s11;d7;s12d15;d14s15;s14s19s20;s15;s18;d18;s8s13;d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s19;s19;s24;s24;/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;3.6828,-7.5426,0;3.9918,-8.4937,0;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;4.97,-8.7016,0;3.3226,-9.2368,0;.8121,1.5913,0;5.2789,-9.6527,0;-.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;3.8494,-6.4371,0;2.8983,-6.746,0;4.1584,-7.3881,0;3.2073,-7.6971,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;

Duplicates CHEMBL5185100_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.sdf

Formula	C₁₉H₁₆N₆O₃
MW	376.37
InChIKey	BKLSKRMJMIMXCR-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	3.5236
PSA	129.26
MR	102.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.14064
PM7_Total_Energy_ev	-4547.57741
PM7_Electronic_Energy_ev	-34203.31417
PM7_Dipole_Debye	2.96893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-1.81
PM7_COSMO_Area_square_ang	389.39
PM7_COSMO_Volue_cubic_ang	430.65
PM7_Electron_Affinity_ev	1.81
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	7.16
PM7_Global_Hardness_ev	3.58
PM7_Global_Softness_ev	0.27932960893854747
PM7_Chemical_Potential_ev	-5.39
PM7_Electronigativity_ev	5.39
PM7_Back_Donation_Energy_ev	-0.895
PM7_Electrophilicity_ev	4.057555865921787
OPENEYE_Name	3-[4-[[6-amino-4-(2-furyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-~{N}-oxo-propanamide
SMILES	c1cc(oc1)c2c3cnn(c3nc(n2)N)Cc4ccc(cc4)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1ccc(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/h1-6,9-10H,7-8,11H2,(H2,20,22,23)/f/h20H2
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/h1-6,9-10H,7-8,11H2,(H2,20,22,23)
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;s16;s17;s11;d7;s12d15;d14s15;s14s19s20;s15;s18;d18;s8s13;d25;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s19;s19;s24;s24;/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;3.6828,-7.5426,0;3.9918,-8.4937,0;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;4.97,-8.7016,0;3.3226,-9.2368,0;.8121,1.5913,0;5.2789,-9.6527,0;-.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;3.8494,-6.4371,0;2.8983,-6.746,0;4.1584,-7.3881,0;3.2073,-7.6971,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-2.1667,-1.7655,0;-1.7326,-2.5149,0;
Duplicates	CHEMBL5185100_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185100_t1.sdf