CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190632_p7 (2532879)

Formula C₃₃H₄₇N₃O₄

MW 549.75

InChIKey XFWLJDGSUGYPGN-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.84

logP 5.0369

PSA 96.34

MR 164.718

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.27931

PM7_Total_Energy_ev -6427.82352

PM7_Electronic_Energy_ev -74798.61579

PM7_Dipole_Debye 11.77375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.436

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 527.56

PM7_COSMO_Volue_cubic_ang 712.51

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 8.436

PM7_Energy_Gap_ev 7.702

PM7_Global_Hardness_ev 3.851

PM7_Global_Softness_ev 0.25967281225655675

PM7_Chemical_Potential_ev -4.585

PM7_Electronigativity_ev 4.585

PM7_Back_Donation_Energy_ev -0.96275

PM7_Electrophilicity_ev 2.729450142820047

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-4-[(5-~{tert}-butyl-2-methoxy-3-pyridyl)methylammonio]-1-(cyclohexanecarbonyl)-5-phenyl-pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)[O-])C(C)(C)C)[NH2+]Cc4cc(cnc4OC)C(C)(C)C

Canonical_SMILES COc1ncc(cc1C[NH2+][C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)C(C)(C)C

InChI 1/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/f/h34H

InChI_3D 1S/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/p+1/t25-,26-,27-,28-/m0/s1

AuxInfo 1/1/N:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,38,39,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)(38,39)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;;;;s14;s14;s15;s16;s8;s12s17s18;s13;s21;s19s22;;;;;;;;s10;s9s24s25s26;s22s27s28s29;d7s11;s12s19s21;s23s31;d12;d13;s13;s11s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s36;/rC:1.9318,-4.5794,0;1.722,-3.6017,0;2.8817,-4.8921,0;2.4696,-2.9297,0;3.6293,-4.2201,0;;-.8675,1.5027,0;3.4271,-3.2356,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;4.2231,-5.0452,0;7.4519,-2.8853,0;5.4659,-8.353,0;4.5817,-7.8858,0;6.3157,-7.8257,0;4.5469,-6.8812,0;6.2809,-6.8211,0;4.1708,-2.5671,0;5.3963,-6.3438,0;5.7114,-3.0674,0;5.7139,-2.0675,0;4.7613,-1.7581,0;-2.2341,.8615,0;-1.2315,-.8691,0;-2.5981,-.505,0;5.101,-.1474,0;7.0569,-.5646,0;6.2876,.622,0;1.7379,3.0001,0;2.3818,-.3797,0;-1.7328,-.0038,0;6.079,-.356,0;0,2.0104,0;4.7611,-3.38,0;3.2471,-.881,0;3.2453,-5.2548,0;8.0393,-3.6945,0;7.859,-1.9719,0;1.735,2.0001,0;1.56,-4.9137,0;1.2463,-3.4474,0;2.9845,-5.3814,0;2.3646,-2.4409,0;4.1043,-4.3765,0;0,-.5,0;-1.3012,1.7514,0;5.8,-8.7249,0;5.1583,-8.7472,0;4.428,-8.3616,0;4.0865,-7.8165,0;6.8049,-7.7224,0;6.5019,-8.2897,0;4.058,-6.986,0;4.3579,-6.4183,0;6.4374,-6.3463,0;6.7758,-6.8918,0;3.7998,-2.232,0;5.705,-5.9504,0;5.8161,-3.5563,0;6.2111,-2.1205,0;4.965,-1.3015,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;4.9966,-.6364,0;4.612,-.0431,0;5.2053,.3416,0;7.1613,-.0756,0;6.9526,-1.0536,0;7.5459,-.6689,0;5.7986,.7263,0;6.7766,.5177,0;6.3919,1.111,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.6324,.053,0;2.1311,-.8123,0;2.9964,-1.3136,0;3.4977,-.4483,0;

Duplicates CHEMBL5190632_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.sdf

Formula	C₃₃H₄₇N₃O₄
MW	549.75
InChIKey	XFWLJDGSUGYPGN-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.84
logP	5.0369
PSA	96.34
MR	164.718
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.27931
PM7_Total_Energy_ev	-6427.82352
PM7_Electronic_Energy_ev	-74798.61579
PM7_Dipole_Debye	11.77375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.436
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	527.56
PM7_COSMO_Volue_cubic_ang	712.51
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	8.436
PM7_Energy_Gap_ev	7.702
PM7_Global_Hardness_ev	3.851
PM7_Global_Softness_ev	0.25967281225655675
PM7_Chemical_Potential_ev	-4.585
PM7_Electronigativity_ev	4.585
PM7_Back_Donation_Energy_ev	-0.96275
PM7_Electrophilicity_ev	2.729450142820047
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-4-[(5-~{tert}-butyl-2-methoxy-3-pyridyl)methylammonio]-1-(cyclohexanecarbonyl)-5-phenyl-pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)[O-])C(C)(C)C)[NH2+]Cc4cc(cnc4OC)C(C)(C)C
Canonical_SMILES	COc1ncc(cc1C[NH2+][C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)C(C)(C)C
InChI	1/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/f/h34H
InChI_3D	1S/C33H47N3O4/c1-32(2,3)24-18-23(29(40-7)35-20-24)19-34-26-25(33(4,5)6)28(31(38)39)36(27(26)21-14-10-8-11-15-21)30(37)22-16-12-9-13-17-22/h8,10-11,14-15,18,20,22,25-28,34H,9,12-13,16-17,19H2,1-7H3,(H,38,39)/p+1/t25-,26-,27-,28-/m0/s1
AuxInfo	1/1/N:24,25,26,27,28,29,30,1,14,2,3,15,16,4,5,17,18,6,31,7,8,20,10,9,22,23,19,21,11,12,13,32,33,36,34,35,37,38,39,40/E:(1,2,3)(4,5,6)(10,11)(12,13)(14,15)(16,17)(38,39)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;d10;;;;s14;s14;s15;s16;s8;s12s17s18;s13;s21;s19s22;;;;;;;;s10;s9s24s25s26;s22s27s28s29;d7s11;s12s19s21;s23s31;d12;d13;s13;s11s30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s36;s36;/rC:1.9318,-4.5794,0;1.722,-3.6017,0;2.8817,-4.8921,0;2.4696,-2.9297,0;3.6293,-4.2201,0;;-.8675,1.5027,0;3.4271,-3.2356,0;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;4.2231,-5.0452,0;7.4519,-2.8853,0;5.4659,-8.353,0;4.5817,-7.8858,0;6.3157,-7.8257,0;4.5469,-6.8812,0;6.2809,-6.8211,0;4.1708,-2.5671,0;5.3963,-6.3438,0;5.7114,-3.0674,0;5.7139,-2.0675,0;4.7613,-1.7581,0;-2.2341,.8615,0;-1.2315,-.8691,0;-2.5981,-.505,0;5.101,-.1474,0;7.0569,-.5646,0;6.2876,.622,0;1.7379,3.0001,0;2.3818,-.3797,0;-1.7328,-.0038,0;6.079,-.356,0;0,2.0104,0;4.7611,-3.38,0;3.2471,-.881,0;3.2453,-5.2548,0;8.0393,-3.6945,0;7.859,-1.9719,0;1.735,2.0001,0;1.56,-4.9137,0;1.2463,-3.4474,0;2.9845,-5.3814,0;2.3646,-2.4409,0;4.1043,-4.3765,0;0,-.5,0;-1.3012,1.7514,0;5.8,-8.7249,0;5.1583,-8.7472,0;4.428,-8.3616,0;4.0865,-7.8165,0;6.8049,-7.7224,0;6.5019,-8.2897,0;4.058,-6.986,0;4.3579,-6.4183,0;6.4374,-6.3463,0;6.7758,-6.8918,0;3.7998,-2.232,0;5.705,-5.9504,0;5.8161,-3.5563,0;6.2111,-2.1205,0;4.965,-1.3015,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-2.8487,-.0724,0;-2.3475,-.9377,0;-3.0307,-.7556,0;4.9966,-.6364,0;4.612,-.0431,0;5.2053,.3416,0;7.1613,-.0756,0;6.9526,-1.0536,0;7.5459,-.6689,0;5.7986,.7263,0;6.7766,.5177,0;6.3919,1.111,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.6324,.053,0;2.1311,-.8123,0;2.9964,-1.3136,0;3.4977,-.4483,0;
Duplicates	CHEMBL5190632_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190632_p7.sdf