CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104106_p0 (4245)

Formula C₂₂H₂₉N₃O₅

MW 415.49

InChIKey XLQIXQOAVGBSPU-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 2

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 0.76

logP 2.2561

PSA 99.18

MR 118.062

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.94224

PM7_Total_Energy_ev -5127.68744

PM7_Electronic_Energy_ev -42643.68771

PM7_Dipole_Debye 3.05568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 445.52

PM7_COSMO_Volue_cubic_ang 506.04

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.883

PM7_Global_Hardness_ev 4.4415

PM7_Global_Softness_ev 0.2251491613193741

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.110375

PM7_Electrophilicity_ev 2.5651584205786335

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

SMILES c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4C(=O)NC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(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/h23,27H

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)/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:18,19,10,11,1,2,3,4,20,21,12,14,13,22,15,5,16,17,6,7,8,9,25,24,23,26,29,27,28,30/E:(3,4)(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;-5.2361,6.0182,0;-5.2301,4.0078,0;-5.239,7.0181,0;1.2384,-2.8633,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;2.6036,-2.4943,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;1.7365,-1.9962,0;;-1.7572,1.018,0;.8693,-1.4981,0;-4.3745,7.5207,0;.2384,-2.8655,0;1.732,.0038,0;1.7403,-3.7282,0;-5.2272,3.0078,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;2.3545,-2.9278,0;2.8526,-2.0607,0;3.0371,-2.7433,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;1.9855,-1.5626,0;.4369,-1.749,0;1.4912,-4.1618,0;

Duplicates CHEMBL104106_p0;CHEMBL106069_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.sdf

Formula	C₂₂H₂₉N₃O₅
MW	415.49
InChIKey	XLQIXQOAVGBSPU-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	2
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	0.76
logP	2.2561
PSA	99.18
MR	118.062
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.94224
PM7_Total_Energy_ev	-5127.68744
PM7_Electronic_Energy_ev	-42643.68771
PM7_Dipole_Debye	3.05568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	445.52
PM7_COSMO_Volue_cubic_ang	506.04
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.883
PM7_Global_Hardness_ev	4.4415
PM7_Global_Softness_ev	0.2251491613193741
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.110375
PM7_Electrophilicity_ev	2.5651584205786335
OPENEYE_Name	(2~{R})-2-[[(1~{S},4~{S},5~{R})-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid
SMILES	c1cc(ccc1C(=O)C2CC2)OCCCN3CC4CC3CN4C(=O)NC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](NC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(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/h23,27H
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)/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:18,19,10,11,1,2,3,4,20,21,12,14,13,22,15,5,16,17,6,7,8,9,25,24,23,26,29,27,28,30/E:(3,4)(5,6)(7,8)/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/rC:-4.3671,5.5232,0;-6.1021,5.5181,0;-4.3641,4.518,0;-6.0991,4.5129,0;-5.2361,6.0182,0;-5.2301,4.0078,0;-5.239,7.0181,0;1.2384,-2.8633,0;.8671,-.4981,0;-5.7673,8.4583,0;-6.7517,8.2821,0;-.4473,.4988,0;0,1.018,0;-1.7572,0,0;-6.1065,7.5156,0;-.8786,1.5322,0;-.8638,-.5038,0;2.6036,-2.4943,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;1.7365,-1.9962,0;;-1.7572,1.018,0;.8693,-1.4981,0;-4.3745,7.5207,0;.2384,-2.8655,0;1.732,.0038,0;1.7403,-3.7282,0;-5.2272,3.0078,0;-3.9352,5.7751,0;-6.5355,5.7674,0;-3.9297,4.2706,0;-6.5322,4.2629,0;-5.7688,8.9583,0;-5.2746,8.3731,0;-7.1842,8.0313,0;-6.9237,8.7516,0;-.0511,.8038,0;-.0506,.1945,0;.1729,1.4872,0;.4922,.9302,0;-1.925,-.471,0;-2.2499,.0852,0;-6.4271,7.1318,0;-.8786,2.0322,0;-.8602,-1.0038,0;2.3545,-2.9278,0;2.8526,-2.0607,0;3.0371,-2.7433,0;-3.7409,1.5791,0;-3.2435,2.4466,0;-2.376,1.9492,0;-2.8734,1.0817,0;-4.6084,2.0766,0;-4.111,2.9441,0;1.9855,-1.5626,0;.4369,-1.749,0;1.4912,-4.1618,0;
Duplicates	CHEMBL104106_p0;CHEMBL106069_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104106_p0.sdf