CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104106_p7 (4246)

Formula C₂₂H₂₉N₃O₅

MW 415.49

InChIKey XLQIXQOAVGBSPU-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 2.4703

PSA 100.38

MR 119.025

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.94806

PM7_Total_Energy_ev -5126.6667

PM7_Electronic_Energy_ev -46033.56499

PM7_Dipole_Debye 11.3576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.559

PM7_LUMO_Energy_ev -0.246

PM7_COSMO_Area_square_ang 409.56

PM7_COSMO_Volue_cubic_ang 499.49

PM7_Electron_Affinity_ev 0.246

PM7_Ionization_Energy_ev 8.559

PM7_Energy_Gap_ev 8.313

PM7_Global_Hardness_ev 4.1565

PM7_Global_Softness_ev 0.24058703235895584

PM7_Chemical_Potential_ev -4.4025

PM7_Electronigativity_ev 4.4025

PM7_Back_Donation_Energy_ev -1.039125

PM7_Electrophilicity_ev 2.3315296824251175

OPENEYE_Name (2~{R})-2-[[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]amino]propanoate

SMILES c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4C(=O)NC(C(=O)[O-])C

Canonical_SMILES OC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(cc1)C(=O)C1CC1)C

InChI 1/C22H29N3O5/c1-14(21(27)28)23-22(29)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18H,2-4,9-13H2,1H3,(H,23,29)(H,27,28)/f/h23-24H

InChI_3D 1S/C22H29N3O5/c1-14(21(27)28)23-22(29)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18H,2-4,9-13H2,1H3,(H,23,29)(H,27,28)/p+1/t14-,17+,18+/m1/s1

AuxInfo 1/1/N:18,19,10,11,1,2,3,4,20,21,12,14,13,22,15,5,16,17,6,7,8,9,25,24,23,26,27,29,28,30/E:(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;;;s7s10s11;s12s13;s12s14;;;s19;s19;s8s18;s9s13s17;s14s16s20;s9s22;d7;d8;d9;s8;s6s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s24;/rC:-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;-1.4734,7.7888,0;-2.7596,6.2437,0;-.8336,8.5574,0;1.2384,-2.8633,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;2.6036,-2.4943,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;1.7365,-1.9962,0;;-1.7572,1.018,0;.8693,-1.4981,0;.1519,8.3876,0;.2384,-2.8655,0;1.732,.0038,0;1.7403,-3.7282,0;-3.3994,5.4751,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;2.3545,-2.9278,0;2.8526,-2.0607,0;3.0371,-2.7433,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;1.9855,-1.5626,0;.4369,-1.749,0;-2.2494,.9302,0;

Duplicates CHEMBL104106_p7;CHEMBL106069_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.sdf

Formula	C₂₂H₂₉N₃O₅
MW	415.49
InChIKey	XLQIXQOAVGBSPU-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	2.4703
PSA	100.38
MR	119.025
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.94806
PM7_Total_Energy_ev	-5126.6667
PM7_Electronic_Energy_ev	-46033.56499
PM7_Dipole_Debye	11.3576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.559
PM7_LUMO_Energy_ev	-0.246
PM7_COSMO_Area_square_ang	409.56
PM7_COSMO_Volue_cubic_ang	499.49
PM7_Electron_Affinity_ev	0.246
PM7_Ionization_Energy_ev	8.559
PM7_Energy_Gap_ev	8.313
PM7_Global_Hardness_ev	4.1565
PM7_Global_Softness_ev	0.24058703235895584
PM7_Chemical_Potential_ev	-4.4025
PM7_Electronigativity_ev	4.4025
PM7_Back_Donation_Energy_ev	-1.039125
PM7_Electrophilicity_ev	2.3315296824251175
OPENEYE_Name	(2~{R})-2-[[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2-aza-5-azoniabicyclo[2.2.1]heptane-2-carbonyl]amino]propanoate
SMILES	c1cc(ccc1C(=O)C2CC2)OCCC[NH+]3CC4CC3CN4C(=O)NC(C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H]1C[N@H+]2CCCOc1ccc(cc1)C(=O)C1CC1)C
InChI	1/C22H29N3O5/c1-14(21(27)28)23-22(29)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18H,2-4,9-13H2,1H3,(H,23,29)(H,27,28)/f/h23-24H
InChI_3D	1S/C22H29N3O5/c1-14(21(27)28)23-22(29)25-13-17-11-18(25)12-24(17)9-2-10-30-19-7-5-16(6-8-19)20(26)15-3-4-15/h5-8,14-15,17-18H,2-4,9-13H2,1H3,(H,23,29)(H,27,28)/p+1/t14-,17+,18+/m1/s1
AuxInfo	1/1/N:18,19,10,11,1,2,3,4,20,21,12,14,13,22,15,5,16,17,6,7,8,9,25,24,23,26,27,29,28,30/E:(3,4)(5,6)(7,8)(27,28)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNN+NOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;;;;s7s10s11;s12s13;s12s14;;;s19;s19;s8s18;s9s13s17;s14s16s20;s9s22;d7;d8;d9;s8;s6s21;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s24;/rC:-1.1249,6.8514,0;-2.4584,7.9614,0;-1.768,6.0789,0;-3.1015,7.1889,0;-1.4734,7.7888,0;-2.7596,6.2437,0;-.8336,8.5574,0;1.2384,-2.8633,0;.8671,-.4981,0;-.314,10.0007,0;-1.1818,10.4976,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-1.1793,9.4957,0;-.8786,1.5322,0;-.8638,-.5038,0;2.6036,-2.4943,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;1.7365,-1.9962,0;;-1.7572,1.018,0;.8693,-1.4981,0;.1519,8.3876,0;.2384,-2.8655,0;1.732,.0038,0;1.7403,-3.7282,0;-3.3994,5.4751,0;-.6321,6.7673,0;-2.6306,8.4309,0;-1.5938,5.6102,0;-3.594,7.2752,0;.0058,10.385,0;.009,9.6191,0;-1.6745,10.583,0;-1.0123,10.968,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-1.6715,9.4073,0;-.8786,2.0322,0;-.8602,-1.0038,0;2.3545,-2.9278,0;2.8526,-2.0607,0;3.0371,-2.7433,0;-3.1771,3.4256,0;-2.2388,3.7713,0;-1.893,2.833,0;-2.8314,2.4872,0;-3.5228,4.3639,0;-2.5845,4.7096,0;1.9855,-1.5626,0;.4369,-1.749,0;-2.2494,.9302,0;
Duplicates	CHEMBL104106_p7;CHEMBL106069_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p7.sdf