CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104236_p0 (4388)

Formula C₂₇H₃₇N₃O₇

MW 515.61

InChIKey SCRVXZMJVSWCQE-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 1

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 2.44

logP 3.5127

PSA 116.69

MR 143.903

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -244.52498

PM7_Total_Energy_ev -6441.04227

PM7_Electronic_Energy_ev -63618.9845

PM7_Dipole_Debye 2.68862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -0.554

PM7_COSMO_Area_square_ang 508.98

PM7_COSMO_Volue_cubic_ang 637.51

PM7_Electron_Affinity_ev 0.554

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.491

PM7_Global_Hardness_ev 4.2455

PM7_Global_Softness_ev 0.2355435166647038

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.061375

PM7_Electrophilicity_ev 2.7128960369803323

OPENEYE_Name (2~{R})-2-[~{tert}-butoxycarbonyl-[(1~{S},4~{S},5~{S})-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)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]1CN2CCCOc1ccc(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/h32H

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)/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:19,20,21,22,23,11,12,1,2,3,4,24,25,13,15,14,26,16,5,17,18,6,7,8,9,10,27,29,28,30,31,35,32,33,34,36,37/E:(2,3,4)(6,7)(8,9)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;2.6036,-2.4943,0;.8671,-.4981,0;.0044,-2,0;-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;2.2345,-1.1291,0;-1.7232,-4.0038,0;-.3564,-4.3668,0;-1.3602,-2.637,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;1.7365,-1.9962,0;-.8583,-3.5019,0;;-1.7572,1.018,0;.8693,-1.4981,0;-4.3745,7.5207,0;3.4685,-1.9924,0;1.732,.0038,0;-.8627,-1.5019,0;2.6058,-3.4943,0;-5.2272,3.0078,0;.0066,-3,0;-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;2.6681,-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;-3.7409,1.5791,0;-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;1.4874,-2.4297,0;3.0393,-3.7433,0;

Duplicates CHEMBL104236_p0;CHEMBL321973_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.sdf

Formula	C₂₇H₃₇N₃O₇
MW	515.61
InChIKey	SCRVXZMJVSWCQE-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	1
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	2.44
logP	3.5127
PSA	116.69
MR	143.903
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-244.52498
PM7_Total_Energy_ev	-6441.04227
PM7_Electronic_Energy_ev	-63618.9845
PM7_Dipole_Debye	2.68862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-0.554
PM7_COSMO_Area_square_ang	508.98
PM7_COSMO_Volue_cubic_ang	637.51
PM7_Electron_Affinity_ev	0.554
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.491
PM7_Global_Hardness_ev	4.2455
PM7_Global_Softness_ev	0.2355435166647038
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.061375
PM7_Electrophilicity_ev	2.7128960369803323
OPENEYE_Name	(2~{R})-2-[~{tert}-butoxycarbonyl-[(1~{S},4~{S},5~{S})-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)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]1CN2CCCOc1ccc(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/h32H
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)/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:19,20,21,22,23,11,12,1,2,3,4,24,25,13,15,14,26,16,5,17,18,6,7,8,9,10,27,29,28,30,31,35,32,33,34,36,37/E:(2,3,4)(6,7)(8,9)(10,11)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s35;/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;2.6036,-2.4943,0;.8671,-.4981,0;.0044,-2,0;-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;2.2345,-1.1291,0;-1.7232,-4.0038,0;-.3564,-4.3668,0;-1.3602,-2.637,0;-3.4922,2.0129,0;-2.6247,1.5154,0;-4.3597,2.5103,0;1.7365,-1.9962,0;-.8583,-3.5019,0;;-1.7572,1.018,0;.8693,-1.4981,0;-4.3745,7.5207,0;3.4685,-1.9924,0;1.732,.0038,0;-.8627,-1.5019,0;2.6058,-3.4943,0;-5.2272,3.0078,0;.0066,-3,0;-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;2.6681,-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;-3.7409,1.5791,0;-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;1.4874,-2.4297,0;3.0393,-3.7433,0;
Duplicates	CHEMBL104236_p0;CHEMBL321973_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104236_p0.sdf