CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187652 (2529574)

Formula C₂₁H₂₁N₅O₅

MW 423.43

InChIKey NGCSCKDPDCHBDX-JCFSPWJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.9719

PSA 153.02

MR 113.092

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.16058

PM7_Total_Energy_ev -5270.67938

PM7_Electronic_Energy_ev -42952.16101

PM7_Dipole_Debye 3.01613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.41

PM7_LUMO_Energy_ev -1.475

PM7_COSMO_Area_square_ang 425.57

PM7_COSMO_Volue_cubic_ang 478.64

PM7_Electron_Affinity_ev 1.475

PM7_Ionization_Energy_ev 9.41

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -5.4425

PM7_Electronigativity_ev 5.4425

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 3.7329308443604283

OPENEYE_Name ~{N}-[(2~{S})-3-(methylamino)-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)NC)CNC(=O)c2ccc3c(c2)c(=O)[nH][nH]c3=O

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

InChI 1/C21H21N5O5/c1-11-4-3-5-12(8-11)18(28)24-16(21(31)22-2)10-23-17(27)13-6-7-14-15(9-13)20(30)26-25-19(14)29/h3-9,16H,10H2,1-2H3,(H,22,31)(H,23,27)(H,24,28)(H,25,29)(H,26,30)/f/h22-26H

InChI_3D 1S/C21H21N5O5/c1-11-4-3-5-12(8-11)18(28)24-16(21(31)22-2)10-23-17(27)13-6-7-14-15(9-13)20(30)26-25-19(14)29/h3-9,16H,10H2,1-2H3,(H,22,31)(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t16-/m0/s1

AuxInfo 1/1/N:18,19,1,5,3,4,2,7,6,20,12,11,10,8,9,21,15,16,13,14,17,26,24,25,22,23,29,30,27,28,31/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;;;s17s20;s13;s14s22;s15s20;s16s21;s17s19;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:-.5921,-6.9736,0;.8679,.5078,0;-1.0896,-6.1061,0;;.4131,-6.9736,0;.8679,-1.5035,0;.4131,-5.2386,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.5921,-5.2386,0;.9208,-6.1061,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-1.0933,-4.3733,0;-3.4598,-4.0106,0;1.9208,-6.1062,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;-2.5945,-3.5094,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8639,-2.5069,0;-2.0933,-4.3747,0;-4.3266,-3.5118,0;2.5985,1.5067,0;2.6037,-2.5046,0;-1.732,-1.0082,0;-.5945,-3.5065,0;-3.4584,-5.0106,0;-.8428,-7.4062,0;.8679,1.0078,0;-1.5896,-6.1061,0;-.4337,.2487,0;.6618,-7.4074,0;.8677,-2.0035,0;.6619,-4.8049,0;1.9208,-5.6062,0;1.9208,-6.6062,0;2.4208,-6.1062,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;-5.6245,-4.2637,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-2.8451,-3.0767,0;3.9064,.2523,0;3.9078,-1.2536,0;-.4305,-2.7563,0;-2.3427,-4.8081,0;-4.3273,-3.0118,0;

Duplicates CHEMBL5187652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.sdf

Formula	C₂₁H₂₁N₅O₅
MW	423.43
InChIKey	NGCSCKDPDCHBDX-JCFSPWJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.9719
PSA	153.02
MR	113.092
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.16058
PM7_Total_Energy_ev	-5270.67938
PM7_Electronic_Energy_ev	-42952.16101
PM7_Dipole_Debye	3.01613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.41
PM7_LUMO_Energy_ev	-1.475
PM7_COSMO_Area_square_ang	425.57
PM7_COSMO_Volue_cubic_ang	478.64
PM7_Electron_Affinity_ev	1.475
PM7_Ionization_Energy_ev	9.41
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-5.4425
PM7_Electronigativity_ev	5.4425
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	3.7329308443604283
OPENEYE_Name	~{N}-[(2~{S})-3-(methylamino)-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)NC)CNC(=O)c2ccc3c(c2)c(=O)[nH][nH]c3=O
Canonical_SMILES	CNC(=O)[C@@H](NC(=O)c1cccc(c1)C)CNC(=O)c1ccc2c(c1)c(=O)[nH][nH]c2=O
InChI	1/C21H21N5O5/c1-11-4-3-5-12(8-11)18(28)24-16(21(31)22-2)10-23-17(27)13-6-7-14-15(9-13)20(30)26-25-19(14)29/h3-9,16H,10H2,1-2H3,(H,22,31)(H,23,27)(H,24,28)(H,25,29)(H,26,30)/f/h22-26H
InChI_3D	1S/C21H21N5O5/c1-11-4-3-5-12(8-11)18(28)24-16(21(31)22-2)10-23-17(27)13-6-7-14-15(9-13)20(30)26-25-19(14)29/h3-9,16H,10H2,1-2H3,(H,22,31)(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t16-/m0/s1
AuxInfo	1/1/N:18,19,1,5,3,4,2,7,6,20,12,11,10,8,9,21,15,16,13,14,17,26,24,25,22,23,29,30,27,28,31/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;s2;s6d8;s4d6;s3d7;d5s7;s8;s9;s10;s11;;s12;;;s17s20;s13;s14s22;s15s20;s16s21;s17s19;d13;d14;d15;d16;d17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s25;s26;/rC:-.5921,-6.9736,0;.8679,.5078,0;-1.0896,-6.1061,0;;.4131,-6.9736,0;.8679,-1.5035,0;.4131,-5.2386,0;1.7358,0,0;1.7371,-1.0057,0;0,-1.0057,0;-.5921,-5.2386,0;.9208,-6.1061,0;2.6012,.5067,0;2.6038,-1.5046,0;-.8653,-1.5069,0;-1.0933,-4.3733,0;-3.4598,-4.0106,0;1.9208,-6.1062,0;-5.1919,-4.0131,0;-1.7292,-3.0082,0;-2.5945,-3.5094,0;3.4735,.0022,0;3.4748,-1.0035,0;-.8639,-2.5069,0;-2.0933,-4.3747,0;-4.3266,-3.5118,0;2.5985,1.5067,0;2.6037,-2.5046,0;-1.732,-1.0082,0;-.5945,-3.5065,0;-3.4584,-5.0106,0;-.8428,-7.4062,0;.8679,1.0078,0;-1.5896,-6.1061,0;-.4337,.2487,0;.6618,-7.4074,0;.8677,-2.0035,0;.6619,-4.8049,0;1.9208,-5.6062,0;1.9208,-6.6062,0;2.4208,-6.1062,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;-5.6245,-4.2637,0;-1.4786,-3.4408,0;-1.9798,-2.5755,0;-2.8451,-3.0767,0;3.9064,.2523,0;3.9078,-1.2536,0;-.4305,-2.7563,0;-2.3427,-4.8081,0;-4.3273,-3.0118,0;
Duplicates	CHEMBL5187652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187652.sdf