CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195249_t1 (2537944)

Formula C₁₉H₁₆N₄O₅

MW 380.36

InChIKey JHULEMNPGFIBJY-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 0

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.84

logP 1.7579

PSA 158.14

MR 102.05

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.13056

PM7_Total_Energy_ev -4770.41976

PM7_Electronic_Energy_ev -36069.03851

PM7_Dipole_Debye 6.5076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 375.32

PM7_COSMO_Volue_cubic_ang 418.75

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 7.876

PM7_Global_Hardness_ev 3.938

PM7_Global_Softness_ev 0.25393600812595224

PM7_Chemical_Potential_ev -5.054

PM7_Electronigativity_ev 5.054

PM7_Back_Donation_Energy_ev -0.9845

PM7_Electrophilicity_ev 3.243133062468258

OPENEYE_Name ~{N}-[(~{Z})-1-carbamoyl-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-2-hydroxy-vinyl]-3-methyl-benzamide

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

Canonical_SMILES Cc1cccc(c1)C(=O)N/C(=C(/c1ccc2c(c1)c(=O)[nH][nH]c2=O)O)/C(=O)N

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/h2-8,24H,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/h2-8,24H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/b15-14-

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:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;w15s17;s13;s14s20;s17;s16s19;d13;d14;s15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;s22;s22;s23;s26;/rC:-5.8452,-3.3865,0;.8679,.5078,0;-4.9777,-2.889,0;;-5.8453,-4.3917,0;.8679,-1.5035,0;-4.1103,-4.3917,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-4.1102,-3.3865,0;-4.9778,-4.8994,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5143,-1.8829,0;-3.2449,-2.8853,0;-.6461,-3.3816,0;-4.9778,-5.8994,0;-1.5129,-2.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6447,-4.3816,0;-2.3782,-3.3841,0;2.5985,1.5067,0;2.6037,-2.5046,0;-2.381,-1.3841,0;-3.2463,-1.8853,0;.2192,-2.8804,0;-6.2779,-3.1358,0;.8679,1.0078,0;-4.9777,-2.389,0;-.4337,.2487,0;-6.279,-4.6404,0;.8677,-2.0035,0;-3.6765,-4.6405,0;-5.4778,-5.8994,0;-4.4778,-5.8994,0;-4.9778,-6.3994,0;3.9064,.2523,0;3.9078,-1.2536,0;-.2114,-4.631,0;-1.0774,-4.6322,0;-2.3775,-3.8841,0;-2.3817,-.8841,0;

Duplicates CHEMBL5195249_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.sdf

Formula	C₁₉H₁₆N₄O₅
MW	380.36
InChIKey	JHULEMNPGFIBJY-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	0
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.84
logP	1.7579
PSA	158.14
MR	102.05
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.13056
PM7_Total_Energy_ev	-4770.41976
PM7_Electronic_Energy_ev	-36069.03851
PM7_Dipole_Debye	6.5076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	375.32
PM7_COSMO_Volue_cubic_ang	418.75
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	7.876
PM7_Global_Hardness_ev	3.938
PM7_Global_Softness_ev	0.25393600812595224
PM7_Chemical_Potential_ev	-5.054
PM7_Electronigativity_ev	5.054
PM7_Back_Donation_Energy_ev	-0.9845
PM7_Electrophilicity_ev	3.243133062468258
OPENEYE_Name	~{N}-[(~{Z})-1-carbamoyl-2-(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-2-hydroxy-vinyl]-3-methyl-benzamide
SMILES	c1cc(cc(c1)C)C(=O)NC(=C(c2ccc3c(c2)c(=O)[nH][nH]c3=O)O)C(=O)N
Canonical_SMILES	Cc1cccc(c1)C(=O)N/C(=C(/c1ccc2c(c1)c(=O)[nH][nH]c2=O)O)/C(=O)N
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/h2-8,24H,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/h2-8,24H,1H3,(H2,20,25)(H,21,26)(H,22,27)(H,23,28)/b15-14-
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:44nCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;w15s17;s13;s14s20;s17;s16s19;d13;d14;s15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s20;s21;s22;s22;s23;s26;/rC:-5.8452,-3.3865,0;.8679,.5078,0;-4.9777,-2.889,0;;-5.8453,-4.3917,0;.8679,-1.5035,0;-4.1103,-4.3917,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-4.1102,-3.3865,0;-4.9778,-4.8994,0;2.6012,.5067,0;2.6038,-1.5046,0;-1.5143,-1.8829,0;-3.2449,-2.8853,0;-.6461,-3.3816,0;-4.9778,-5.8994,0;-1.5129,-2.8829,0;3.4735,.0022,0;3.4748,-1.0035,0;-.6447,-4.3816,0;-2.3782,-3.3841,0;2.5985,1.5067,0;2.6037,-2.5046,0;-2.381,-1.3841,0;-3.2463,-1.8853,0;.2192,-2.8804,0;-6.2779,-3.1358,0;.8679,1.0078,0;-4.9777,-2.389,0;-.4337,.2487,0;-6.279,-4.6404,0;.8677,-2.0035,0;-3.6765,-4.6405,0;-5.4778,-5.8994,0;-4.4778,-5.8994,0;-4.9778,-6.3994,0;3.9064,.2523,0;3.9078,-1.2536,0;-.2114,-4.631,0;-1.0774,-4.6322,0;-2.3775,-3.8841,0;-2.3817,-.8841,0;
Duplicates	CHEMBL5195249_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195249_t1.sdf