CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185319 (2527091)

Formula C₂₀H₂₉N₇O₄

MW 431.49

InChIKey ARNWAZWTNBJSJI-COFVRBSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.02

logP 2.0022

PSA 148.49

MR 118.297

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.56753

PM7_Total_Energy_ev -5331.04902

PM7_Electronic_Energy_ev -44516.25127

PM7_Dipole_Debye 4.1551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 461.88

PM7_COSMO_Volue_cubic_ang 516.76

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -4.362

PM7_Electronigativity_ev 4.362

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 2.509501978369823

OPENEYE_Name 8-[5-(2-aminopyrimidin-5-yl)-3-morpholino-2-oxo-pyrazin-1-yl]octanehydroxamic acid

SMILES c1c(cnc(n1)N)c2cn(c(=O)c(n2)N3CCOCC3)CCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCCn1cc(nc(c1=O)N1CCOCC1)c1cnc(nc1)N

InChI 1/C20H29N7O4/c21-20-22-12-15(13-23-20)16-14-27(7-5-3-1-2-4-6-17(28)25-30)19(29)18(24-16)26-8-10-31-11-9-26/h12-14,30H,1-11H2,(H,25,28)(H2,21,22,23)/f/h25H,21H2

InChI_3D 1S/C20H29N7O4/c21-20-22-12-15(13-23-20)16-14-27(7-5-3-1-2-4-6-17(28)25-30)19(29)18(24-16)26-8-10-31-11-9-26/h12-14,30H,1-11H2,(H,25,28)(H2,21,22,23)

AuxInfo 1/1/N:17,16,18,15,19,14,20,10,11,12,13,1,2,5,3,6,9,7,8,4,26,21,22,23,27,25,24,29,28,31,30/E:(8,9)(10,11)(12,13)(22,23)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3d5;;s7;;;;s10;s11;s9;s14;s15;s16;s17;s18;s19;s1d4;d2s4;s6d7;s5s8s20;s7s10s11;s4;s9;d8;d9;s12s13;s27;s1;s2;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s31;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8653,-1.5063,0;-.8653,-.5012,0;-2.6001,-.5012,0;-2.6001,-1.5063,0;-1.7327,-10.0138,0;-4.3308,-.5013,0;-3.4612,1,0;-5.2006,.0025,0;-4.331,1.5038,0;-1.7327,-9.0138,0;-1.7327,-8.0138,0;-1.7327,-7.0138,0;-1.7327,-6.0138,0;-1.7327,-5.0138,0;-1.7327,-4.0138,0;-1.7327,-3.0138,0;.8674,1.5126,0;1.7348,0,0;-1.7327,-.0036,0;-1.7327,-2.0138,0;-3.4655,0,0;3.2529,1.8757,0;-.8667,-10.5138,0;-3.4676,-2.0038,0;-2.5988,-10.5138,0;-5.2051,1.0076,0;-.8667,-11.5138,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.755,0;-4.0092,-.8842,0;-4.6523,-.8842,0;-3.2891,1.4695,0;-2.9691,.9116,0;-5.3713,-.4675,0;-5.6932,.088,0;-4.6504,1.8886,0;-4.0083,1.8858,0;-2.2327,-9.0138,0;-1.2327,-9.0138,0;-2.2327,-8.0138,0;-1.2327,-8.0138,0;-2.2327,-7.0138,0;-1.2327,-7.0138,0;-2.2327,-6.0138,0;-1.2327,-6.0138,0;-2.2327,-5.0138,0;-1.2327,-5.0138,0;-2.2327,-4.0138,0;-1.2327,-4.0138,0;-2.2327,-3.0138,0;-1.2327,-3.0138,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4337,-10.2638,0;-.4337,-11.7638,0;

Duplicates CHEMBL5185319

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.sdf

Formula	C₂₀H₂₉N₇O₄
MW	431.49
InChIKey	ARNWAZWTNBJSJI-COFVRBSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.02
logP	2.0022
PSA	148.49
MR	118.297
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.56753
PM7_Total_Energy_ev	-5331.04902
PM7_Electronic_Energy_ev	-44516.25127
PM7_Dipole_Debye	4.1551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	461.88
PM7_COSMO_Volue_cubic_ang	516.76
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-4.362
PM7_Electronigativity_ev	4.362
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	2.509501978369823
OPENEYE_Name	8-[5-(2-aminopyrimidin-5-yl)-3-morpholino-2-oxo-pyrazin-1-yl]octanehydroxamic acid
SMILES	c1c(cnc(n1)N)c2cn(c(=O)c(n2)N3CCOCC3)CCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCCn1cc(nc(c1=O)N1CCOCC1)c1cnc(nc1)N
InChI	1/C20H29N7O4/c21-20-22-12-15(13-23-20)16-14-27(7-5-3-1-2-4-6-17(28)25-30)19(29)18(24-16)26-8-10-31-11-9-26/h12-14,30H,1-11H2,(H,25,28)(H2,21,22,23)/f/h25H,21H2
InChI_3D	1S/C20H29N7O4/c21-20-22-12-15(13-23-20)16-14-27(7-5-3-1-2-4-6-17(28)25-30)19(29)18(24-16)26-8-10-31-11-9-26/h12-14,30H,1-11H2,(H,25,28)(H2,21,22,23)
AuxInfo	1/1/N:17,16,18,15,19,14,20,10,11,12,13,1,2,5,3,6,9,7,8,4,26,21,22,23,27,25,24,29,28,31,30/E:(8,9)(10,11)(12,13)(22,23)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3d5;;s7;;;;s10;s11;s9;s14;s15;s16;s17;s18;s19;s1d4;d2s4;s6d7;s5s8s20;s7s10s11;s4;s9;d8;d9;s12s13;s27;s1;s2;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;s26;s27;s31;/rC:0,1.0051,0;.8674,-.4976,0;;1.7348,1.0051,0;-.8653,-1.5063,0;-.8653,-.5012,0;-2.6001,-.5012,0;-2.6001,-1.5063,0;-1.7327,-10.0138,0;-4.3308,-.5013,0;-3.4612,1,0;-5.2006,.0025,0;-4.331,1.5038,0;-1.7327,-9.0138,0;-1.7327,-8.0138,0;-1.7327,-7.0138,0;-1.7327,-6.0138,0;-1.7327,-5.0138,0;-1.7327,-4.0138,0;-1.7327,-3.0138,0;.8674,1.5126,0;1.7348,0,0;-1.7327,-.0036,0;-1.7327,-2.0138,0;-3.4655,0,0;3.2529,1.8757,0;-.8667,-10.5138,0;-3.4676,-2.0038,0;-2.5988,-10.5138,0;-5.2051,1.0076,0;-.8667,-11.5138,0;-.4337,1.2538,0;.8674,-.9976,0;-.4316,-1.755,0;-4.0092,-.8842,0;-4.6523,-.8842,0;-3.2891,1.4695,0;-2.9691,.9116,0;-5.3713,-.4675,0;-5.6932,.088,0;-4.6504,1.8886,0;-4.0083,1.8858,0;-2.2327,-9.0138,0;-1.2327,-9.0138,0;-2.2327,-8.0138,0;-1.2327,-8.0138,0;-2.2327,-7.0138,0;-1.2327,-7.0138,0;-2.2327,-6.0138,0;-1.2327,-6.0138,0;-2.2327,-5.0138,0;-1.2327,-5.0138,0;-2.2327,-4.0138,0;-1.2327,-4.0138,0;-2.2327,-3.0138,0;-1.2327,-3.0138,0;3.2543,2.3757,0;3.6852,1.6245,0;-.4337,-10.2638,0;-.4337,-11.7638,0;
Duplicates	CHEMBL5185319
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185319.sdf