CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189447 (2531518)

Formula C₂₃H₃₂N₄O₄

MW 428.53

InChIKey FDSBNVFWXDHALA-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.1515

PSA 113.32

MR 121.038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.87837

PM7_Total_Energy_ev -5183.8074

PM7_Electronic_Energy_ev -47529.10749

PM7_Dipole_Debye 3.53573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 431.93

PM7_COSMO_Volue_cubic_ang 530.98

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 8

PM7_Global_Hardness_ev 4

PM7_Global_Softness_ev 0.25

PM7_Chemical_Potential_ev -4.923

PM7_Electronigativity_ev 4.923

PM7_Back_Donation_Energy_ev -1

PM7_Electrophilicity_ev 3.029491125

OPENEYE_Name 10-(hydroxyamino)-10-oxo-~{N}-(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)decanamide

SMILES c1cc(cc2c1nc3n(c2=O)CCCCC3)NC(=O)CCCCCCCCC(=O)NO

Canonical_SMILES ONC(=O)CCCCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1

InChI 1/C23H32N4O4/c28-21(11-7-3-1-2-4-8-12-22(29)26-31)24-17-13-14-19-18(16-17)23(30)27-15-9-5-6-10-20(27)25-19/h13-14,16,31H,1-12,15H2,(H,24,28)(H,26,29)/f/h24,26H

InChI_3D 1S/C23H32N4O4/c28-21(11-7-3-1-2-4-8-12-22(29)26-31)24-17-13-14-19-18(16-17)23(30)27-15-9-5-6-10-20(27)25-19/h13-14,16,31H,1-12,15H2,(H,24,28)(H,26,29)

AuxInfo 1/1/N:22,23,20,21,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,26,24,27,25,29,30,28,31/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18;s19;s20;s21s22;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;-4.5,-11.2583,0;2.8653,1.7969,0;3.8209,2.0917,0;4.6472,1.5283,0;4.7219,.5311,0;3.9888,-.149,0;-.5,-4.3301,0;-4,-10.3923,0;-1,-5.1962,0;-3.5,-9.5263,0;-1.5,-6.0622,0;-3,-8.6603,0;-2,-6.9282,0;-2.5,-7.7942,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-4,-12.1244,0;3,-1.7321,0;1,-3.4641,0;-5.5,-11.2583,0;-4.5,-12.9904,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.3709,1.8714,0;2.828,2.2955,0;3.5709,2.5247,0;4.1874,2.4317,0;4.8298,1.9938,0;5.1416,1.4538,0;5.1997,.6785,0;4.9719,.0981,0;4.4019,-.4307,0;3.8062,-.6145,0;-.067,-4.5801,0;-.933,-4.0801,0;-4.433,-10.1423,0;-3.567,-10.6423,0;-.567,-5.4462,0;-1.433,-4.9462,0;-3.933,-9.2763,0;-3.067,-9.7763,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-3.433,-8.4103,0;-2.567,-8.9103,0;-1.567,-7.1782,0;-2.433,-6.6782,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1,-2.5981,0;-3.5,-12.1244,0;-4.25,-13.4234,0;

Duplicates CHEMBL5189447

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.sdf

Formula	C₂₃H₃₂N₄O₄
MW	428.53
InChIKey	FDSBNVFWXDHALA-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.1515
PSA	113.32
MR	121.038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.87837
PM7_Total_Energy_ev	-5183.8074
PM7_Electronic_Energy_ev	-47529.10749
PM7_Dipole_Debye	3.53573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	431.93
PM7_COSMO_Volue_cubic_ang	530.98
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	8
PM7_Global_Hardness_ev	4
PM7_Global_Softness_ev	0.25
PM7_Chemical_Potential_ev	-4.923
PM7_Electronigativity_ev	4.923
PM7_Back_Donation_Energy_ev	-1
PM7_Electrophilicity_ev	3.029491125
OPENEYE_Name	10-(hydroxyamino)-10-oxo-~{N}-(12-oxo-7,8,9,10-tetrahydro-6~{H}-azepino[2,1-b]quinazolin-2-yl)decanamide
SMILES	c1cc(cc2c1nc3n(c2=O)CCCCC3)NC(=O)CCCCCCCCC(=O)NO
Canonical_SMILES	ONC(=O)CCCCCCCCC(=O)Nc1ccc2c(c1)c(=O)n1c(n2)CCCCC1
InChI	1/C23H32N4O4/c28-21(11-7-3-1-2-4-8-12-22(29)26-31)24-17-13-14-19-18(16-17)23(30)27-15-9-5-6-10-20(27)25-19/h13-14,16,31H,1-12,15H2,(H,24,28)(H,26,29)/f/h24,26H
InChI_3D	1S/C23H32N4O4/c28-21(11-7-3-1-2-4-8-12-22(29)26-31)24-17-13-14-19-18(16-17)23(30)27-15-9-5-6-10-20(27)25-19/h13-14,16,31H,1-12,15H2,(H,24,28)(H,26,29)
AuxInfo	1/1/N:22,23,20,21,13,12,18,19,14,11,16,17,2,1,15,3,6,4,5,8,9,10,7,26,24,27,25,29,30,28,31/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;;s8;s11;s12;s13;s14;s9;s10;s16;s17;s18;s19;s20;s21s22;s5d8;s7s8s15;s6s9;s10;d7;d9;d10;s27;s1;s2;s3;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s27;s31;/rC:;-.5,-.866,0;1,-1.7321,0;1.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;2.5,.866,0;0,-3.4641,0;-4.5,-11.2583,0;2.8653,1.7969,0;3.8209,2.0917,0;4.6472,1.5283,0;4.7219,.5311,0;3.9888,-.149,0;-.5,-4.3301,0;-4,-10.3923,0;-1,-5.1962,0;-3.5,-9.5263,0;-1.5,-6.0622,0;-3,-8.6603,0;-2,-6.9282,0;-2.5,-7.7942,0;1.5,.866,0;3,0,0;-.5,-2.5981,0;-4,-12.1244,0;3,-1.7321,0;1,-3.4641,0;-5.5,-11.2583,0;-4.5,-12.9904,0;-.25,.433,0;-1,-.866,0;1.25,-2.1651,0;2.3709,1.8714,0;2.828,2.2955,0;3.5709,2.5247,0;4.1874,2.4317,0;4.8298,1.9938,0;5.1416,1.4538,0;5.1997,.6785,0;4.9719,.0981,0;4.4019,-.4307,0;3.8062,-.6145,0;-.067,-4.5801,0;-.933,-4.0801,0;-4.433,-10.1423,0;-3.567,-10.6423,0;-.567,-5.4462,0;-1.433,-4.9462,0;-3.933,-9.2763,0;-3.067,-9.7763,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-3.433,-8.4103,0;-2.567,-8.9103,0;-1.567,-7.1782,0;-2.433,-6.6782,0;-2.933,-7.5442,0;-2.067,-8.0442,0;-1,-2.5981,0;-3.5,-12.1244,0;-4.25,-13.4234,0;
Duplicates	CHEMBL5189447
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189447.sdf