CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102941_s0 (3049)

Formula C₂₂H₄₀N₄O₅

MW 440.58

InChIKey IWWYEUSBHSDVOX-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 71

Rotat_Bonds 17

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.79

logP 3.1325

PSA 127.84

MR 126.415

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.8638

PM7_Total_Energy_ev -5463.5223

PM7_Electronic_Energy_ev -54108.14274

PM7_Dipole_Debye 2.1579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.569

PM7_LUMO_Energy_ev 0.334

PM7_COSMO_Area_square_ang 447.33

PM7_COSMO_Volue_cubic_ang 582.59

PM7_Electron_Affinity_ev -0.334

PM7_Ionization_Energy_ev 8.569

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.1175

PM7_Electronigativity_ev 4.1175

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 1.904280158373582

OPENEYE_Name (3~{R})-2-[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]heptanoyl]-~{N}-[(1~{R})-1-[(1~{S})-1-methylpropyl]-2-oxo-butyl]hexahydropyridazine-3-carboxamide

SMILES C(=O)(C1CCCNN1C(=O)C(CC(=O)NO)CCCCC)NC(C(=O)CC)C(C)CC

Canonical_SMILES CCCCC[C@@H](C(=O)N1NCCC[C@@H]1C(=O)N[C@@H](C(=O)CC)[C@H](CC)C)CC(=O)NO

InChI 1/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H

InChI_3D 1S/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28)/t15-,16+,17+,20+/m0/s1

AuxInfo 1/1/N:10,11,9,12,15,16,13,17,18,5,19,6,7,14,22,21,8,2,4,20,1,3,23,25,26,24,28,30,27,29,31/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;s2s9;s4;s10;s11;s15;s17;s18;s2;s3s14s19;s12s16s20;s7;s3s8s23;s1s20;s4;d1;d2;d3;d4;s26;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s31;/rC:2.0751,-.9403,0;2.4595,-2.3964,0;3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.1086,-4.3654,0;6.25,.8671,0;5.0208,-3.5965,0;5.2805,-1.3755,0;2.2841,-3.3809,0;2.2558,2.8786,0;5.25,.8699,0;4.6805,-2.6561,0;5.2529,1.8699,0;5.2557,2.8699,0;4.2558,2.8728,0;3.3999,-2.0561,0;3.2558,2.8757,0;4.3402,-1.7158,0;.8674,1.5126,0;1.7348,1.0051,0;3.0596,-1.1158,0;1.3941,4.3811,0;1.4309,-1.7052,0;1.6947,-1.7522,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.6164,-4.2776,0;2.0209,-4.8576,0;2.6009,-4.4531,0;6.2514,1.3671,0;6.2485,.3671,0;6.75,.8656,0;4.5506,-3.7666,0;5.4909,-3.4263,0;5.1909,-4.0666,0;5.4506,-1.8457,0;5.1104,-.9054,0;5.7507,-1.2054,0;1.7918,-3.2931,0;2.7763,-3.4686,0;2.2543,2.3786,0;1.7558,2.88,0;4.75,.8714,0;5.2485,.3699,0;4.2103,-2.8263,0;5.1506,-2.486,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2572,3.3699,0;5.7557,2.8685,0;4.2543,2.3728,0;4.2572,3.3728,0;3.57,-2.5263,0;3.2572,3.3757,0;4.17,-1.2457,0;.8674,2.0126,0;3.3817,-.7334,0;.9603,4.1324,0;.9647,5.6323,0;

Duplicates CHEMBL102941_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.sdf

Formula	C₂₂H₄₀N₄O₅
MW	440.58
InChIKey	IWWYEUSBHSDVOX-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	71
Rotat_Bonds	17
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.79
logP	3.1325
PSA	127.84
MR	126.415
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.8638
PM7_Total_Energy_ev	-5463.5223
PM7_Electronic_Energy_ev	-54108.14274
PM7_Dipole_Debye	2.1579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.569
PM7_LUMO_Energy_ev	0.334
PM7_COSMO_Area_square_ang	447.33
PM7_COSMO_Volue_cubic_ang	582.59
PM7_Electron_Affinity_ev	-0.334
PM7_Ionization_Energy_ev	8.569
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.1175
PM7_Electronigativity_ev	4.1175
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	1.904280158373582
OPENEYE_Name	(3~{R})-2-[(2~{R})-2-[2-(hydroxyamino)-2-oxo-ethyl]heptanoyl]-~{N}-[(1~{R})-1-[(1~{S})-1-methylpropyl]-2-oxo-butyl]hexahydropyridazine-3-carboxamide
SMILES	C(=O)(C1CCCNN1C(=O)C(CC(=O)NO)CCCCC)NC(C(=O)CC)C(C)CC
Canonical_SMILES	CCCCC[C@@H](C(=O)N1NCCC[C@@H]1C(=O)N[C@@H](C(=O)CC)[C@H](CC)C)CC(=O)NO
InChI	1/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28)/f/h24-25H
InChI_3D	1S/C22H40N4O5/c1-5-8-9-11-16(14-19(28)25-31)22(30)26-17(12-10-13-23-26)21(29)24-20(15(4)6-2)18(27)7-3/h15-17,20,23,31H,5-14H2,1-4H3,(H,24,29)(H,25,28)/t15-,16+,17+,20+/m0/s1
AuxInfo	1/1/N:10,11,9,12,15,16,13,17,18,5,19,6,7,14,22,21,8,2,4,20,1,3,23,25,26,24,28,30,27,29,31/F:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;;;;;s2s9;s4;s10;s11;s15;s17;s18;s2;s3s14s19;s12s16s20;s7;s3s8s23;s1s20;s4;d1;d2;d3;d4;s26;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s25;s26;s31;/rC:2.0751,-.9403,0;2.4595,-2.3964,0;3.2529,1.8757,0;2.2586,3.8786,0;;.8674,-.4976,0;0,1.0051,0;1.7348,0,0;2.1086,-4.3654,0;6.25,.8671,0;5.0208,-3.5965,0;5.2805,-1.3755,0;2.2841,-3.3809,0;2.2558,2.8786,0;5.25,.8699,0;4.6805,-2.6561,0;5.2529,1.8699,0;5.2557,2.8699,0;4.2558,2.8728,0;3.3999,-2.0561,0;3.2558,2.8757,0;4.3402,-1.7158,0;.8674,1.5126,0;1.7348,1.0051,0;3.0596,-1.1158,0;1.3941,4.3811,0;1.4309,-1.7052,0;1.6947,-1.7522,0;4.1174,1.3732,0;3.1261,4.3761,0;1.397,5.3811,0;-.1701,-.4702,0;-.4925,.0864,0;1.1884,-.8809,0;.5464,-.8809,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.6164,-4.2776,0;2.0209,-4.8576,0;2.6009,-4.4531,0;6.2514,1.3671,0;6.2485,.3671,0;6.75,.8656,0;4.5506,-3.7666,0;5.4909,-3.4263,0;5.1909,-4.0666,0;5.4506,-1.8457,0;5.1104,-.9054,0;5.7507,-1.2054,0;1.7918,-3.2931,0;2.7763,-3.4686,0;2.2543,2.3786,0;1.7558,2.88,0;4.75,.8714,0;5.2485,.3699,0;4.2103,-2.8263,0;5.1506,-2.486,0;4.7529,1.8714,0;5.7529,1.8685,0;5.2572,3.3699,0;5.7557,2.8685,0;4.2543,2.3728,0;4.2572,3.3728,0;3.57,-2.5263,0;3.2572,3.3757,0;4.17,-1.2457,0;.8674,2.0126,0;3.3817,-.7334,0;.9603,4.1324,0;.9647,5.6323,0;
Duplicates	CHEMBL102941_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102941_s0.sdf