CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190289 (2532485)

Formula C₂₀H₁₉N₅O₅

MW 409.4

InChIKey PUFUAFGCANGLMI-UHCZGITQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.3

logP 1.0206

PSA 167.01

MR 108.19

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.8995

PM7_Total_Energy_ev -5120.99415

PM7_Electronic_Energy_ev -40496.77266

PM7_Dipole_Debye 3.56262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.437

PM7_LUMO_Energy_ev -1.511

PM7_COSMO_Area_square_ang 405.84

PM7_COSMO_Volue_cubic_ang 457.75

PM7_Electron_Affinity_ev 1.511

PM7_Ionization_Energy_ev 9.437

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -5.474

PM7_Electronigativity_ev 5.474

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.7805546303305575

OPENEYE_Name ~{N}-[(2~{S})-3-amino-2-[(3-methylbenzoyl)amino]-3-oxo-propyl]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide

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

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

InChI 1/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/f/h22-25H,21H2

InChI_3D 1S/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/t15-/m0/s1

AuxInfo 1/1/N:18,1,5,3,4,2,7,6,19,12,11,10,8,9,20,17,15,16,13,14,23,24,25,21,22,30,28,29,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;;s17s19;s13;s14s21;s17;s15s19;s16s20;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s25;/rC:-2.959,-6.343,0;.8679,.5078,0;-3.4565,-5.4755,0;;-1.9538,-6.343,0;.8679,-1.5035,0;-1.9538,-4.608,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-2.959,-4.608,0;-1.4461,-5.4755,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-3.4602,-3.7427,0;-3.9639,-1.1453,0;-.4461,-5.4756,0;-2.5974,-1.5094,0;-3.4627,-2.0106,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.9639,-1.1467,0;-1.732,-1.0082,0;-2.9614,-2.8759,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8639,-2.5069,0;-4.4602,-3.7441,0;-3.4651,-.2786,0;-3.2097,-6.7756,0;.8679,1.0078,0;-3.9565,-5.4755,0;-.4337,.2487,0;-1.7051,-6.7768,0;.8677,-2.0035,0;-1.7051,-4.1743,0;-.4461,-4.9756,0;-.4461,-5.9756,0;.0539,-5.4756,0;-2.3467,-1.942,0;-2.848,-1.0767,0;-3.8953,-2.2612,0;3.9064,.2523,0;3.9078,-1.2536,0;-5.2133,-1.5801,0;-5.2145,-.7141,0;-1.7328,-.5082,0;-2.4614,-2.8752,0;

Duplicates CHEMBL5190289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.sdf

Formula	C₂₀H₁₉N₅O₅
MW	409.4
InChIKey	PUFUAFGCANGLMI-UHCZGITQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.3
logP	1.0206
PSA	167.01
MR	108.19
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.8995
PM7_Total_Energy_ev	-5120.99415
PM7_Electronic_Energy_ev	-40496.77266
PM7_Dipole_Debye	3.56262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.437
PM7_LUMO_Energy_ev	-1.511
PM7_COSMO_Area_square_ang	405.84
PM7_COSMO_Volue_cubic_ang	457.75
PM7_Electron_Affinity_ev	1.511
PM7_Ionization_Energy_ev	9.437
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-5.474
PM7_Electronigativity_ev	5.474
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.7805546303305575
OPENEYE_Name	~{N}-[(2~{S})-3-amino-2-[(3-methylbenzoyl)amino]-3-oxo-propyl]-1,4-dioxo-2,3-dihydrophthalazine-6-carboxamide
SMILES	c1cc(cc(c1)C)C(=O)NC(C(=O)N)CNC(=O)c2ccc3c(c2)c(=O)[nH][nH]c3=O
Canonical_SMILES	NC(=O)[C@@H](NC(=O)c1cccc(c1)C)CNC(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
InChI	1/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/f/h22-25H,21H2
InChI_3D	1S/C20H19N5O5/c1-10-3-2-4-11(7-10)18(28)23-15(16(21)26)9-22-17(27)12-5-6-13-14(8-12)20(30)25-24-19(13)29/h2-8,15H,9H2,1H3,(H2,21,26)(H,22,27)(H,23,28)(H,24,29)(H,25,30)/t15-/m0/s1
AuxInfo	1/1/N:18,1,5,3,4,2,7,6,19,12,11,10,8,9,20,17,15,16,13,14,23,24,25,21,22,30,28,29,26,27/F:m/rA:49cCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;;s17s19;s13;s14s21;s17;s15s19;s16s20;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s20;s21;s22;s23;s23;s24;s25;/rC:-2.959,-6.343,0;.8679,.5078,0;-3.4565,-5.4755,0;;-1.9538,-6.343,0;.8679,-1.5035,0;-1.9538,-4.608,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-2.959,-4.608,0;-1.4461,-5.4755,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-3.4602,-3.7427,0;-3.9639,-1.1453,0;-.4461,-5.4756,0;-2.5974,-1.5094,0;-3.4627,-2.0106,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.9639,-1.1467,0;-1.732,-1.0082,0;-2.9614,-2.8759,0;2.5985,1.5067,0;2.6037,-2.5046,0;-.8639,-2.5069,0;-4.4602,-3.7441,0;-3.4651,-.2786,0;-3.2097,-6.7756,0;.8679,1.0078,0;-3.9565,-5.4755,0;-.4337,.2487,0;-1.7051,-6.7768,0;.8677,-2.0035,0;-1.7051,-4.1743,0;-.4461,-4.9756,0;-.4461,-5.9756,0;.0539,-5.4756,0;-2.3467,-1.942,0;-2.848,-1.0767,0;-3.8953,-2.2612,0;3.9064,.2523,0;3.9078,-1.2536,0;-5.2133,-1.5801,0;-5.2145,-.7141,0;-1.7328,-.5082,0;-2.4614,-2.8752,0;
Duplicates	CHEMBL5190289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190289.sdf