CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195249_t0 (2537943)

Formula C₁₉H₁₆N₄O₅

MW 380.36

InChIKey LHWBWMHNRNWQRA-ZLNIHXTNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.14

logP 1.0826

PSA 154.98

MR 100.582

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.33129

PM7_Total_Energy_ev -4770.66129

PM7_Electronic_Energy_ev -35906.28081

PM7_Dipole_Debye 3.34939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.399

PM7_LUMO_Energy_ev -1.587

PM7_COSMO_Area_square_ang 376.89

PM7_COSMO_Volue_cubic_ang 417.45

PM7_Electron_Affinity_ev 1.587

PM7_Ionization_Energy_ev 9.399

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -5.493

PM7_Electronigativity_ev 5.493

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.862397465437788

OPENEYE_Name ~{N}-[(1~{S})-1-carbamoyl-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-2-oxo-ethyl]-3-methyl-benzamide

SMILES c1cc(cc(c1)C)C(=O)NC(C(=O)c2ccc3c(c2)c(=O)[nH][nH]c3=O)C(=O)N

Canonical_SMILES NC(=O)[C@H](C(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O)NC(=O)c1cccc(c1)C

InChI 1/C19H16N4O5/c1-9-3-2-4-11(7-9)17(26)21-14(16(20)25)15(24)10-5-6-12-13(8-10)19(28)23-22-18(12)27/h2-8,14H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/f/h21-23H,20H2

InChI_3D 1S/C19H16N4O5/c1-9-3-2-4-11(7-9)17(26)21-14(16(20)25)15(24)10-5-6-12-13(8-10)19(28)23-22-18(12)27/h2-8,14H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/t14-/m0/s1

AuxInfo 1/1/N:18,1,5,3,4,2,7,6,12,10,11,8,9,19,15,17,16,13,14,22,23,20,21,26,28,27,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;s15s17;s13;s14s20;s17;s16s19;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s20;s21;s22;s22;s23;/rC:-2.2234,-5.3419,0;.8679,.5078,0;-1.7284,-4.473,0;;-3.2286,-5.3448,0;.8679,-1.5035,0;-3.2336,-3.6098,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-2.2284,-3.6069,0;-3.7388,-4.4788,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-1.7296,-2.7402,0;-2.5988,-.5094,0;-4.7388,-4.4817,0;-1.732,-1.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.6002,.4906,0;-2.2308,-1.8749,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8639,-2.5069,0;-.7296,-2.7388,0;-3.4641,-1.0106,0;-1.9715,-5.7739,0;.8679,1.0078,0;-1.2284,-4.4716,0;-.4337,.2487,0;-3.476,-5.7793,0;.8677,-2.0035,0;-3.4835,-3.1768,0;-4.7373,-4.9817,0;-4.7402,-3.9817,0;-5.2388,-4.4831,0;-1.4827,-.5748,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.1675,.7412,0;-3.0336,.74,0;-2.7308,-1.8756,0;

Duplicates CHEMBL5195249_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.sdf

Formula	C₁₉H₁₆N₄O₅
MW	380.36
InChIKey	LHWBWMHNRNWQRA-ZLNIHXTNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.14
logP	1.0826
PSA	154.98
MR	100.582
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.33129
PM7_Total_Energy_ev	-4770.66129
PM7_Electronic_Energy_ev	-35906.28081
PM7_Dipole_Debye	3.34939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.399
PM7_LUMO_Energy_ev	-1.587
PM7_COSMO_Area_square_ang	376.89
PM7_COSMO_Volue_cubic_ang	417.45
PM7_Electron_Affinity_ev	1.587
PM7_Ionization_Energy_ev	9.399
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-5.493
PM7_Electronigativity_ev	5.493
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.862397465437788
OPENEYE_Name	~{N}-[(1~{S})-1-carbamoyl-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-2-oxo-ethyl]-3-methyl-benzamide
SMILES	c1cc(cc(c1)C)C(=O)NC(C(=O)c2ccc3c(c2)c(=O)[nH][nH]c3=O)C(=O)N
Canonical_SMILES	NC(=O)[C@H](C(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O)NC(=O)c1cccc(c1)C
InChI	1/C19H16N4O5/c1-9-3-2-4-11(7-9)17(26)21-14(16(20)25)15(24)10-5-6-12-13(8-10)19(28)23-22-18(12)27/h2-8,14H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/f/h21-23H,20H2
InChI_3D	1S/C19H16N4O5/c1-9-3-2-4-11(7-9)17(26)21-14(16(20)25)15(24)10-5-6-12-13(8-10)19(28)23-22-18(12)27/h2-8,14H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/t14-/m0/s1
AuxInfo	1/1/N:18,1,5,3,4,2,7,6,12,10,11,8,9,19,15,17,16,13,14,22,23,20,21,26,28,27,24,25/F:m/rA:44cCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;s15s17;s13;s14s20;s17;s16s19;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s20;s21;s22;s22;s23;/rC:-2.2234,-5.3419,0;.8679,.5078,0;-1.7284,-4.473,0;;-3.2286,-5.3448,0;.8679,-1.5035,0;-3.2336,-3.6098,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-2.2284,-3.6069,0;-3.7388,-4.4788,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-1.7296,-2.7402,0;-2.5988,-.5094,0;-4.7388,-4.4817,0;-1.732,-1.0082,0;3.4735,.0022,0;3.4748,-1.0035,0;-2.6002,.4906,0;-2.2308,-1.8749,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8639,-2.5069,0;-.7296,-2.7388,0;-3.4641,-1.0106,0;-1.9715,-5.7739,0;.8679,1.0078,0;-1.2284,-4.4716,0;-.4337,.2487,0;-3.476,-5.7793,0;.8677,-2.0035,0;-3.4835,-3.1768,0;-4.7373,-4.9817,0;-4.7402,-3.9817,0;-5.2388,-4.4831,0;-1.4827,-.5748,0;3.9064,.2523,0;3.9078,-1.2536,0;-2.1675,.7412,0;-3.0336,.74,0;-2.7308,-1.8756,0;
Duplicates	CHEMBL5195249_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t0.sdf