CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105871 (6123)

Formula C₂₀H₂₀N₆O₄

MW 408.42

InChIKey PMIIVEPMDAQGST-SSDIBJKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP 1.939

PSA 149.1

MR 114.54

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.92667

PM7_Total_Energy_ev -5025.00804

PM7_Electronic_Energy_ev -39568.84246

PM7_Dipole_Debye 3.26649

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.997

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 414.21

PM7_COSMO_Volue_cubic_ang 456.76

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.997

PM7_Energy_Gap_ev 8.379

PM7_Global_Hardness_ev 4.1895

PM7_Global_Softness_ev 0.23869196801527628

PM7_Chemical_Potential_ev -4.8075

PM7_Electronigativity_ev 4.8075

PM7_Back_Donation_Energy_ev -1.047375

PM7_Electrophilicity_ev 2.7583310955961333

OPENEYE_Name 2-[(2~{S})-7-[(5-methyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid

SMILES c1cc2c(cc1C(=O)NCc3nc4c([nH]3)ccc(n4)C)CNC(=O)C(N2)CC(=O)O

Canonical_SMILES OC(=O)C[C@@H]1Nc2ccc(cc2CNC1=O)C(=O)NCc1nc2c([nH]1)ccc(n2)C

InChI 1/C20H20N6O4/c1-10-2-4-14-18(23-10)26-16(25-14)9-22-19(29)11-3-5-13-12(6-11)8-21-20(30)15(24-13)7-17(27)28/h2-6,15,24H,7-9H2,1H3,(H,21,30)(H,22,29)(H,27,28)(H,23,25,26)/f/h21-22,25,27H

InChI_3D 1S/C20H20N6O4/c1-10-2-4-14-18(23-10)26-16(25-14)9-22-19(29)11-3-5-13-12(6-11)8-21-20(30)15(24-13)7-17(27)28/h2-6,15,24H,7-9H2,1H3,(H,21,30)(H,22,29)(H,27,28)(H,23,25,26)/t15-/m0/s1

AuxInfo 1/1/N:18,4,1,2,3,5,20,16,19,10,6,7,9,8,17,12,15,11,14,13,25,26,21,24,23,22,29,30,28,27/E:(27,28)/F:18,4,1,2,3,5,20,16,19,10,6,7,9,8,17,12,15,11,14,13,25,26,21,24,23,22,30,29,28,27/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s5;s2;s3d7;s4;d8;;;s6;;s7;s13;s10;s12;s15s17;d10s11;s11d12;s8s12;s9s17;s13s16;s14s19;d13;d14;d15;s15;s1;s2;s3;s4;s5;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s30;/rC:-.2322,.9784,0;-4.2073,-4.164,0;.5003,1.6662,0;-5.1874,-4.3897,0;.9648,-.2906,0;;1.6906,.4013,0;-3.9239,-3.1991,0;1.4584,1.3796,0;-5.8771,-3.6576,0;-4.6146,-2.4662,0;-3.1413,-1.7698,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-6.8506,-3.8863,0;-2.4135,-1.084,0;4.6553,2.9585,0;-5.5869,-2.7,0;-4.131,-1.5827,0;-3.0135,-2.7686,0;2.0794,2.1743,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;-3.8644,-4.5279,0;.3855,2.1528,0;-5.3325,-4.8681,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-6.965,-3.3995,0;-6.7363,-4.373,0;-7.3374,-4.0006,0;-2.7564,-.7201,0;-2.0706,-1.448,0;4.8773,2.5105,0;4.4333,3.4065,0;-2.575,-3.0087,0;1.8587,2.6229,0;3.9003,.114,0;-1.8006,.0883,0;6.0628,4.6225,0;

Duplicates CHEMBL105871

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.sdf

Formula	C₂₀H₂₀N₆O₄
MW	408.42
InChIKey	PMIIVEPMDAQGST-SSDIBJKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	1.939
PSA	149.1
MR	114.54
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.92667
PM7_Total_Energy_ev	-5025.00804
PM7_Electronic_Energy_ev	-39568.84246
PM7_Dipole_Debye	3.26649
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.997
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	414.21
PM7_COSMO_Volue_cubic_ang	456.76
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.997
PM7_Energy_Gap_ev	8.379
PM7_Global_Hardness_ev	4.1895
PM7_Global_Softness_ev	0.23869196801527628
PM7_Chemical_Potential_ev	-4.8075
PM7_Electronigativity_ev	4.8075
PM7_Back_Donation_Energy_ev	-1.047375
PM7_Electrophilicity_ev	2.7583310955961333
OPENEYE_Name	2-[(2~{S})-7-[(5-methyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methylcarbamoyl]-3-oxo-1,2,4,5-tetrahydro-1,4-benzodiazepin-2-yl]acetic acid
SMILES	c1cc2c(cc1C(=O)NCc3nc4c([nH]3)ccc(n4)C)CNC(=O)C(N2)CC(=O)O
Canonical_SMILES	OC(=O)C[C@@H]1Nc2ccc(cc2CNC1=O)C(=O)NCc1nc2c([nH]1)ccc(n2)C
InChI	1/C20H20N6O4/c1-10-2-4-14-18(23-10)26-16(25-14)9-22-19(29)11-3-5-13-12(6-11)8-21-20(30)15(24-13)7-17(27)28/h2-6,15,24H,7-9H2,1H3,(H,21,30)(H,22,29)(H,27,28)(H,23,25,26)/f/h21-22,25,27H
InChI_3D	1S/C20H20N6O4/c1-10-2-4-14-18(23-10)26-16(25-14)9-22-19(29)11-3-5-13-12(6-11)8-21-20(30)15(24-13)7-17(27)28/h2-6,15,24H,7-9H2,1H3,(H,21,30)(H,22,29)(H,27,28)(H,23,25,26)/t15-/m0/s1
AuxInfo	1/1/N:18,4,1,2,3,5,20,16,19,10,6,7,9,8,17,12,15,11,14,13,25,26,21,24,23,22,29,30,28,27/E:(27,28)/F:18,4,1,2,3,5,20,16,19,10,6,7,9,8,17,12,15,11,14,13,25,26,21,24,23,22,30,29,28,27/rA:50cCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s5;s2;s3d7;s4;d8;;;s6;;s7;s13;s10;s12;s15s17;d10s11;s11d12;s8s12;s9s17;s13s16;s14s19;d13;d14;d15;s15;s1;s2;s3;s4;s5;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;s25;s26;s30;/rC:-.2322,.9784,0;-4.2073,-4.164,0;.5003,1.6662,0;-5.1874,-4.3897,0;.9648,-.2906,0;;1.6906,.4013,0;-3.9239,-3.1991,0;1.4584,1.3796,0;-5.8771,-3.6576,0;-4.6146,-2.4662,0;-3.1413,-1.7698,0;3.7246,1.4039,0;-.7278,-.6857,0;5.5513,3.4025,0;2.6022,-.0243,0;3.0873,2.1814,0;-6.8506,-3.8863,0;-2.4135,-1.084,0;4.6553,2.9585,0;-5.5869,-2.7,0;-4.131,-1.5827,0;-3.0135,-2.7686,0;2.0794,2.1743,0;3.5069,.4226,0;-1.6856,-.3983,0;4.6973,1.6359,0;-.4979,-1.6589,0;6.3839,2.8486,0;5.6148,4.4005,0;-.711,1.1223,0;-3.8644,-4.5279,0;.3855,2.1528,0;-5.3325,-4.8681,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;2.9716,2.6678,0;-6.965,-3.3995,0;-6.7363,-4.373,0;-7.3374,-4.0006,0;-2.7564,-.7201,0;-2.0706,-1.448,0;4.8773,2.5105,0;4.4333,3.4065,0;-2.575,-3.0087,0;1.8587,2.6229,0;3.9003,.114,0;-1.8006,.0883,0;6.0628,4.6225,0;
Duplicates	CHEMBL105871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105871.sdf