CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187051 (2528932)

Formula C₁₉H₂₇N₇O₄

MW 417.47

InChIKey OJWWHZSNGMHNCV-YKAMAPEWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 11

Unbranched_Chain 6

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 -0.51

logP 1.6121

PSA 148.49

MR 113.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.6736

PM7_Total_Energy_ev -5181.09636

PM7_Electronic_Energy_ev -42928.89249

PM7_Dipole_Debye 4.42972

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev -0.608

PM7_COSMO_Area_square_ang 442.92

PM7_COSMO_Volue_cubic_ang 492.08

PM7_Electron_Affinity_ev 0.608

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 7.579

PM7_Global_Hardness_ev 3.7895

PM7_Global_Softness_ev 0.2638870563398865

PM7_Chemical_Potential_ev -4.3975

PM7_Electronigativity_ev 4.3975

PM7_Back_Donation_Energy_ev -0.947375

PM7_Electrophilicity_ev 2.5515247723974137

OPENEYE_Name 7-[5-(2-aminopyrimidin-5-yl)-3-morpholino-2-oxo-pyrazin-1-yl]heptanehydroxamic acid

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

Canonical_SMILES ONC(=O)CCCCCCn1cc(nc(c1=O)N1CCOCC1)c1cnc(nc1)N

InChI 1/C19H27N7O4/c20-19-21-11-14(12-22-19)15-13-26(6-4-2-1-3-5-16(27)24-29)18(28)17(23-15)25-7-9-30-10-8-25/h11-13,29H,1-10H2,(H,24,27)(H2,20,21,22)/f/h24H,20H2

InChI_3D 1S/C19H27N7O4/c20-19-21-11-14(12-22-19)15-13-26(6-4-2-1-3-5-16(27)24-29)18(28)17(23-15)25-7-9-30-10-8-25/h11-13,29H,1-10H2,(H,24,27)(H2,20,21,22)

AuxInfo 1/1/N:16,17,15,18,14,19,10,11,12,13,1,2,5,3,6,9,7,8,4,25,20,21,22,26,24,23,28,27,30,29/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3d5;;s7;;;;s10;s11;s9;s14;s15;s16;s17;s18;s1d4;d2s4;s6d7;s5s8s19;s7s10s11;s4;s9;d8;d9;s12s13;s26;s1;s2;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;s26;s30;/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,-9.0138,0;-4.3308,-.5013,0;-3.4612,1,0;-5.2006,.0025,0;-4.331,1.5038,0;-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,-9.5138,0;-3.4676,-2.0038,0;-2.5988,-9.5138,0;-5.2051,1.0076,0;-.8667,-10.5138,0;-.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,-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,-9.2638,0;-.4337,-10.7638,0;

Duplicates CHEMBL5187051

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.sdf

Formula	C₁₉H₂₇N₇O₄
MW	417.47
InChIKey	OJWWHZSNGMHNCV-YKAMAPEWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	11
Unbranched_Chain	6
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	-0.51
logP	1.6121
PSA	148.49
MR	113.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.6736
PM7_Total_Energy_ev	-5181.09636
PM7_Electronic_Energy_ev	-42928.89249
PM7_Dipole_Debye	4.42972
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	-0.608
PM7_COSMO_Area_square_ang	442.92
PM7_COSMO_Volue_cubic_ang	492.08
PM7_Electron_Affinity_ev	0.608
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	7.579
PM7_Global_Hardness_ev	3.7895
PM7_Global_Softness_ev	0.2638870563398865
PM7_Chemical_Potential_ev	-4.3975
PM7_Electronigativity_ev	4.3975
PM7_Back_Donation_Energy_ev	-0.947375
PM7_Electrophilicity_ev	2.5515247723974137
OPENEYE_Name	7-[5-(2-aminopyrimidin-5-yl)-3-morpholino-2-oxo-pyrazin-1-yl]heptanehydroxamic acid
SMILES	c1c(cnc(n1)N)c2cn(c(=O)c(n2)N3CCOCC3)CCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCn1cc(nc(c1=O)N1CCOCC1)c1cnc(nc1)N
InChI	1/C19H27N7O4/c20-19-21-11-14(12-22-19)15-13-26(6-4-2-1-3-5-16(27)24-29)18(28)17(23-15)25-7-9-30-10-8-25/h11-13,29H,1-10H2,(H,24,27)(H2,20,21,22)/f/h24H,20H2
InChI_3D	1S/C19H27N7O4/c20-19-21-11-14(12-22-19)15-13-26(6-4-2-1-3-5-16(27)24-29)18(28)17(23-15)25-7-9-30-10-8-25/h11-13,29H,1-10H2,(H,24,27)(H2,20,21,22)
AuxInfo	1/1/N:16,17,15,18,14,19,10,11,12,13,1,2,5,3,6,9,7,8,4,25,20,21,22,26,24,23,28,27,30,29/E:(7,8)(9,10)(11,12)(21,22)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;;;s3d5;;s7;;;;s10;s11;s9;s14;s15;s16;s17;s18;s1d4;d2s4;s6d7;s5s8s19;s7s10s11;s4;s9;d8;d9;s12s13;s26;s1;s2;s5;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s25;s25;s26;s30;/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,-9.0138,0;-4.3308,-.5013,0;-3.4612,1,0;-5.2006,.0025,0;-4.331,1.5038,0;-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,-9.5138,0;-3.4676,-2.0038,0;-2.5988,-9.5138,0;-5.2051,1.0076,0;-.8667,-10.5138,0;-.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,-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,-9.2638,0;-.4337,-10.7638,0;
Duplicates	CHEMBL5187051
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187051.sdf