CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100260_p7 (284)

Formula C₂₁H₂₉N₄O₅

MW 417.48

InChIKey NZJHHHNUIXFGOJ-RUMPUMAONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP -0.0468

PSA 87.33

MR 116.98

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.49167

PM7_Total_Energy_ev -5183.76294

PM7_Electronic_Energy_ev -46628.19988

PM7_Dipole_Debye 16.83126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.998

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 406.99

PM7_COSMO_Volue_cubic_ang 504.86

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 10.998

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -7.3435

PM7_Electronigativity_ev 7.3435

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 7.378162847174716

OPENEYE_Name (~{S})-2-(2-methoxyphenoxy)ethyl-methyl-[3-(8-methyl-9-oxo-3,4-dihydro-2~{H}-pyridazino[4,5-b][1,4]oxazepin-5-yl)-3-oxo-propyl]ammonium

SMILES c1ccc(c(c1)OC)OCC[NH+](C)CCC(=O)N2c3cnn(c(=O)c3OCCC2)C

Canonical_SMILES COc1ccccc1OCC[N@H+](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/p+1/fC21H29N4O5/h23H/q+1

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/p+1

AuxInfo 1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-2.0693,-9.1326,0;-1.3353,-8.4534,0;-3.0262,-8.8421,0;-1.5605,-7.4737,0;-3.2514,-7.8624,0;-2.5197,-7.1733,0;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;.1335,-4.8867,0;-4.4352,-6.5981,0;.9162,-2.7921,0;.1842,-3.4734,0;-1.2798,-4.8361,0;-2.0118,-5.5174,0;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;-4.2083,-7.572,0;-2.7438,-6.1987,0;-1.9573,-9.6199,0;-.8575,-8.6007,0;-3.3917,-9.1833,0;-1.1935,-7.1341,0;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;-.2325,-5.2274,0;.4995,-4.5461,0;.4742,-5.2527,0;-3.9483,-6.4846,0;-4.9222,-6.7115,0;-4.5487,-6.1111,0;1.2568,-3.1581,0;.5755,-2.4261,0;.5248,-3.8394,0;-.1565,-3.1074,0;-.9391,-5.202,0;-1.6205,-4.4701,0;-2.3524,-5.1514,0;-1.6711,-5.8834,0;-.8885,-3.7887,0;

Duplicates CHEMBL100260_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.sdf

Formula	C₂₁H₂₉N₄O₅
MW	417.48
InChIKey	NZJHHHNUIXFGOJ-RUMPUMAONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	-0.0468
PSA	87.33
MR	116.98
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.49167
PM7_Total_Energy_ev	-5183.76294
PM7_Electronic_Energy_ev	-46628.19988
PM7_Dipole_Debye	16.83126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.998
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	406.99
PM7_COSMO_Volue_cubic_ang	504.86
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	10.998
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-7.3435
PM7_Electronigativity_ev	7.3435
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	7.378162847174716
OPENEYE_Name	(~{S})-2-(2-methoxyphenoxy)ethyl-methyl-[3-(8-methyl-9-oxo-3,4-dihydro-2~{H}-pyridazino[4,5-b][1,4]oxazepin-5-yl)-3-oxo-propyl]ammonium
SMILES	c1ccc(c(c1)OC)OCC[NH+](C)CCC(=O)N2c3cnn(c(=O)c3OCCC2)C
Canonical_SMILES	COc1ccccc1OCC[N@H+](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/p+1/fC21H29N4O5/h23H/q+1
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/p+1
AuxInfo	1/1/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/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-2.0693,-9.1326,0;-1.3353,-8.4534,0;-3.0262,-8.8421,0;-1.5605,-7.4737,0;-3.2514,-7.8624,0;-2.5197,-7.1733,0;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;.1335,-4.8867,0;-4.4352,-6.5981,0;.9162,-2.7921,0;.1842,-3.4734,0;-1.2798,-4.8361,0;-2.0118,-5.5174,0;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;-4.2083,-7.572,0;-2.7438,-6.1987,0;-1.9573,-9.6199,0;-.8575,-8.6007,0;-3.3917,-9.1833,0;-1.1935,-7.1341,0;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;-.2325,-5.2274,0;.4995,-4.5461,0;.4742,-5.2527,0;-3.9483,-6.4846,0;-4.9222,-6.7115,0;-4.5487,-6.1111,0;1.2568,-3.1581,0;.5755,-2.4261,0;.5248,-3.8394,0;-.1565,-3.1074,0;-.9391,-5.202,0;-1.6205,-4.4701,0;-2.3524,-5.1514,0;-1.6711,-5.8834,0;-.8885,-3.7887,0;
Duplicates	CHEMBL100260_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100260_p7.sdf