CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104236_p7 (4389)

Formula C₂₇H₃₇N₃O₇

MW 515.61

InChIKey SCRVXZMJVSWCQE-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.15

logP 3.7269

PSA 117.89

MR 144.866

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.07854

PM7_Total_Energy_ev -6438.32652

PM7_Electronic_Energy_ev -68950.61016

PM7_Dipole_Debye 28.59479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.066

PM7_LUMO_Energy_ev -1.633

PM7_COSMO_Area_square_ang 443.75

PM7_COSMO_Volue_cubic_ang 646.37

PM7_Electron_Affinity_ev 1.633

PM7_Ionization_Energy_ev 7.066

PM7_Energy_Gap_ev 5.433

PM7_Global_Hardness_ev 2.7165

PM7_Global_Softness_ev 0.36812074360390207

PM7_Chemical_Potential_ev -4.3495

PM7_Electronigativity_ev 4.3495

PM7_Back_Donation_Energy_ev -0.679125

PM7_Electrophilicity_ev 3.482081768820173

OPENEYE_Name (2~{R})-2-[~{tert}-butoxycarbonyl-[(1~{S},4~{S},5~{S})-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)N(C(=O)OC(C)(C)C)C(C(=O)[O-])C

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

InChI 1/C27H37N3O7/c1-17(24(32)33)30(26(35)37-27(2,3)4)25(34)29-16-20-14-21(29)15-28(20)12-5-13-36-22-10-8-19(9-11-22)23(31)18-6-7-18/h8-11,17-18,20-21H,5-7,12-16H2,1-4H3,(H,32,33)/f/h28H

InChI_3D 1S/C27H37N3O7/c1-17(24(32)33)30(26(35)37-27(2,3)4)25(34)29-16-20-14-21(29)15-28(20)12-5-13-36-22-10-8-19(9-11-22)23(31)18-6-7-18/h8-11,17-18,20-21H,5-7,12-16H2,1-4H3,(H,32,33)/p+1/t17-,20+,21+/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,11,12,1,2,3,4,24,25,13,15,14,26,16,5,17,18,6,7,8,9,10,27,29,28,30,31,32,35,33,34,36,37/E:(2,3,4)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;;;;s7s11s12;s13s14;s13s15;;;;;;s23;s23;s8s19;s20s21s22;s9s14s18;s15s17s24;s9s10s26;d7;d8;d9;d10;s8;s6s25;s10s27;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/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;2.6036,-2.4943,0;.8671,-.4981,0;.0044,-2,0;-.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;2.2345,-1.1291,0;-1.7232,-4.0038,0;-.3564,-4.3668,0;-1.3602,-2.637,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;1.7365,-1.9962,0;-.8583,-3.5019,0;;-1.7572,1.018,0;.8693,-1.4981,0;.1519,8.3876,0;3.4685,-1.9924,0;1.732,.0038,0;-.8627,-1.5019,0;2.6058,-3.4943,0;-3.3994,5.4751,0;.0066,-3,0;-.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;2.6681,-1.3781,0;1.801,-.88,0;2.4836,-.6955,0;-1.9742,-3.5713,0;-1.4723,-4.4363,0;-2.1557,-4.2548,0;-.7889,-4.6178,0;.076,-4.1159,0;-.1055,-4.7993,0;-1.7927,-2.8879,0;-.9278,-2.386,0;-1.6112,-2.2045,0;-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;1.4874,-2.4297,0;-2.2494,.9302,0;

Duplicates CHEMBL104236_p7;CHEMBL321973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.sdf

Formula	C₂₇H₃₇N₃O₇
MW	515.61
InChIKey	SCRVXZMJVSWCQE-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.15
logP	3.7269
PSA	117.89
MR	144.866
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.07854
PM7_Total_Energy_ev	-6438.32652
PM7_Electronic_Energy_ev	-68950.61016
PM7_Dipole_Debye	28.59479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.066
PM7_LUMO_Energy_ev	-1.633
PM7_COSMO_Area_square_ang	443.75
PM7_COSMO_Volue_cubic_ang	646.37
PM7_Electron_Affinity_ev	1.633
PM7_Ionization_Energy_ev	7.066
PM7_Energy_Gap_ev	5.433
PM7_Global_Hardness_ev	2.7165
PM7_Global_Softness_ev	0.36812074360390207
PM7_Chemical_Potential_ev	-4.3495
PM7_Electronigativity_ev	4.3495
PM7_Back_Donation_Energy_ev	-0.679125
PM7_Electrophilicity_ev	3.482081768820173
OPENEYE_Name	(2~{R})-2-[~{tert}-butoxycarbonyl-[(1~{S},4~{S},5~{S})-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)N(C(=O)OC(C)(C)C)C(C(=O)[O-])C
Canonical_SMILES	O=C(N([C@@H](C(=O)O)C)C(=O)N1C[C@@H]2C[C@H]1C[N@@H+]2CCCOc1ccc(cc1)C(=O)C1CC1)OC(C)(C)C
InChI	1/C27H37N3O7/c1-17(24(32)33)30(26(35)37-27(2,3)4)25(34)29-16-20-14-21(29)15-28(20)12-5-13-36-22-10-8-19(9-11-22)23(31)18-6-7-18/h8-11,17-18,20-21H,5-7,12-16H2,1-4H3,(H,32,33)/f/h28H
InChI_3D	1S/C27H37N3O7/c1-17(24(32)33)30(26(35)37-27(2,3)4)25(34)29-16-20-14-21(29)15-28(20)12-5-13-36-22-10-8-19(9-11-22)23(31)18-6-7-18/h8-11,17-18,20-21H,5-7,12-16H2,1-4H3,(H,32,33)/p+1/t17-,20+,21+/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,11,12,1,2,3,4,24,25,13,15,14,26,16,5,17,18,6,7,8,9,10,27,29,28,30,31,32,35,33,34,36,37/E:(2,3,4)(6,7)(8,9)(10,11)(32,33)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;;s11;;;;s7s11s12;s13s14;s13s15;;;;;;s23;s23;s8s19;s20s21s22;s9s14s18;s15s17s24;s9s10s26;d7;d8;d9;d10;s8;s6s25;s10s27;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s29;/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;2.6036,-2.4943,0;.8671,-.4981,0;.0044,-2,0;-.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;2.2345,-1.1291,0;-1.7232,-4.0038,0;-.3564,-4.3668,0;-1.3602,-2.637,0;-2.7079,3.5984,0;-2.3622,2.6601,0;-3.0536,4.5368,0;1.7365,-1.9962,0;-.8583,-3.5019,0;;-1.7572,1.018,0;.8693,-1.4981,0;.1519,8.3876,0;3.4685,-1.9924,0;1.732,.0038,0;-.8627,-1.5019,0;2.6058,-3.4943,0;-3.3994,5.4751,0;.0066,-3,0;-.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;2.6681,-1.3781,0;1.801,-.88,0;2.4836,-.6955,0;-1.9742,-3.5713,0;-1.4723,-4.4363,0;-2.1557,-4.2548,0;-.7889,-4.6178,0;.076,-4.1159,0;-.1055,-4.7993,0;-1.7927,-2.8879,0;-.9278,-2.386,0;-1.6112,-2.2045,0;-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;1.4874,-2.4297,0;-2.2494,.9302,0;
Duplicates	CHEMBL104236_p7;CHEMBL321973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p7.sdf