CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100260_p0 (283)

Formula C₂₁H₂₈N₄O₅

MW 416.48

InChIKey NZJHHHNUIXFGOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 1.3703

PSA 86.13

MR 115.722

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.70222

PM7_Total_Energy_ev -5176.30608

PM7_Electronic_Energy_ev -46475.21783

PM7_Dipole_Debye 6.48759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 399.96

PM7_COSMO_Volue_cubic_ang 500.2

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.5514015896820634

OPENEYE_Name 5-[3-[2-(2-methoxyphenoxy)ethyl-methyl-amino]propanoyl]-8-methyl-3,4-dihydro-2~{H}-pyridazino[4,5-b][1,4]oxazepin-9-one

SMILES c1ccc(c(c1)OC)OCCN(C)CCC(=O)N2c3cnn(c(=O)c3OCCC2)C

Canonical_SMILES COc1ccccc1OCCN(CCC(=O)N1CCCOc2c1cnn(c2=O)C)C

InChI 1/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3

InChI_3D 1S/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3

AuxInfo 1/0/N:16,15,17,1,2,12,3,4,18,13,19,20,14,21,7,8,5,6,11,9,10,22,25,24,23,27,26,29,30,28/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;s12;s12;;;;s11;s18;;s20;d7;s8s11s13;s10s15s22;s16s19s20;d10;d11;s9s14;s5s17;s6s21;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-5.6195,-5.326,0;-4.6643,-5.622,0;-5.8464,-4.352,0;-3.9285,-4.9372,0;-5.1106,-3.6672,0;-4.1479,-3.9563,0;3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.0895,1.006,0;1.6481,-2.1108,0;;.436,-.9143,0;.4384,.9159,0;4.8276,.9945,0;-.3238,-5.1293,0;-4.6075,-2.0098,0;.9162,-2.7921,0;.1842,-3.4734,0;-1.5038,-3.8615,0;-2.4599,-3.5682,0;3.9567,-.5076,0;1.4241,-1.1362,0;3.9596,.4979,0;-.5478,-4.1547,0;3.091,2.006,0;2.6042,-2.404,0;1.429,1.1418,0;-5.3375,-2.6933,0;-3.4159,-3.275,0;-5.9855,-5.6667,0;-4.553,-6.1095,0;-6.3246,-4.2061,0;-3.4509,-5.0852,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;5.0759,.5605,0;4.5793,1.4285,0;5.2616,1.2428,0;-.8111,-5.2413,0;.1635,-5.0173,0;-.2117,-5.6166,0;-4.2658,-2.3748,0;-4.9493,-1.6448,0;-4.2425,-1.6681,0;.5755,-2.4261,0;1.2568,-3.1581,0;-.1565,-3.1074,0;.5248,-3.8394,0;-1.6505,-4.3395,0;-1.3572,-3.3835,0;-2.3132,-3.0902,0;-2.6065,-4.0462,0;

Duplicates CHEMBL100260_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.sdf

Formula	C₂₁H₂₈N₄O₅
MW	416.48
InChIKey	NZJHHHNUIXFGOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	1.3703
PSA	86.13
MR	115.722
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.70222
PM7_Total_Energy_ev	-5176.30608
PM7_Electronic_Energy_ev	-46475.21783
PM7_Dipole_Debye	6.48759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	399.96
PM7_COSMO_Volue_cubic_ang	500.2
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.5514015896820634
OPENEYE_Name	5-[3-[2-(2-methoxyphenoxy)ethyl-methyl-amino]propanoyl]-8-methyl-3,4-dihydro-2~{H}-pyridazino[4,5-b][1,4]oxazepin-9-one
SMILES	c1ccc(c(c1)OC)OCCN(C)CCC(=O)N2c3cnn(c(=O)c3OCCC2)C
Canonical_SMILES	COc1ccccc1OCCN(CCC(=O)N1CCCOc2c1cnn(c2=O)C)C
InChI	1/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3
InChI_3D	1S/C21H28N4O5/c1-23(12-14-29-18-8-5-4-7-17(18)28-3)11-9-19(26)25-10-6-13-30-20-16(25)15-22-24(2)21(20)27/h4-5,7-8,15H,6,9-14H2,1-3H3
AuxInfo	1/0/N:16,15,17,1,2,12,3,4,18,13,19,20,14,21,7,8,5,6,11,9,10,22,25,24,23,27,26,29,30,28/rA:58cCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d8;s9;;;s12;s12;;;;s11;s18;;s20;d7;s8s11s13;s10s15s22;s16s19s20;d10;d11;s9s14;s5s17;s6s21;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-5.6195,-5.326,0;-4.6643,-5.622,0;-5.8464,-4.352,0;-3.9285,-4.9372,0;-5.1106,-3.6672,0;-4.1479,-3.9563,0;3.0837,-1.0052,0;2.2192,-.5026,0;2.222,.5029,0;3.0895,1.006,0;1.6481,-2.1108,0;;.436,-.9143,0;.4384,.9159,0;4.8276,.9945,0;-.3238,-5.1293,0;-4.6075,-2.0098,0;.9162,-2.7921,0;.1842,-3.4734,0;-1.5038,-3.8615,0;-2.4599,-3.5682,0;3.9567,-.5076,0;1.4241,-1.1362,0;3.9596,.4979,0;-.5478,-4.1547,0;3.091,2.006,0;2.6042,-2.404,0;1.429,1.1418,0;-5.3375,-2.6933,0;-3.4159,-3.275,0;-5.9855,-5.6667,0;-4.553,-6.1095,0;-6.3246,-4.2061,0;-3.4509,-5.0852,0;3.0816,-1.5052,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;5.0759,.5605,0;4.5793,1.4285,0;5.2616,1.2428,0;-.8111,-5.2413,0;.1635,-5.0173,0;-.2117,-5.6166,0;-4.2658,-2.3748,0;-4.9493,-1.6448,0;-4.2425,-1.6681,0;.5755,-2.4261,0;1.2568,-3.1581,0;-.1565,-3.1074,0;.5248,-3.8394,0;-1.6505,-4.3395,0;-1.3572,-3.3835,0;-2.3132,-3.0902,0;-2.6065,-4.0462,0;
Duplicates	CHEMBL100260_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p0.sdf