CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187015_p7 (2528894)

Formula C₃₆H₄₆N₂O₄

MW 570.77

InChIKey VLGZVQZESREATL-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 95

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.1

logP 5.3959

PSA 83.45

MR 169.935

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.006

PM7_Total_Energy_ev -6589.53262

PM7_Electronic_Energy_ev -78830.57881

PM7_Dipole_Debye 10.01052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev -0.57

PM7_COSMO_Area_square_ang 519.35

PM7_COSMO_Volue_cubic_ang 738.7

PM7_Electron_Affinity_ev 0.57

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 7.725

PM7_Global_Hardness_ev 3.8625

PM7_Global_Softness_ev 0.2588996763754045

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -0.965625

PM7_Electrophilicity_ev 2.5433082524271846

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[(1~{R},3~{S},5~{R})-3-tricyclo[3.1.0.0^{1,3}]hexanyl]phenyl]methylammonio]-5-phenyl-pyrrolidine-2-carboxylate

SMILES c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)[O-])C(C)(C)C)[NH2+]Cc4cc(ccc4OC)C56CC7C5(C7)C6

Canonical_SMILES COc1ccc(cc1C[NH2+][C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)[C@@]12C[C@@H]3[C@]2(C1)C3

InChI 1/C36H46N2O4/c1-34(2,3)28-29(37-20-24-17-25(15-16-27(24)42-4)35-18-26-19-36(26,35)21-35)30(22-11-7-5-8-12-22)38(31(28)33(40)41)32(39)23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,26,28-31,37H,6,9-10,13-14,18-21H2,1-4H3,(H,40,41)/f/h37H

InChI_3D 1S/C36H46N2O4/c1-34(2,3)28-29(37-20-24-17-25(15-16-27(24)42-4)35-18-26-19-36(26,35)21-35)30(22-11-7-5-8-12-22)38(31(28)33(40)41)32(39)23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,26,28-31,37H,6,9-10,13-14,18-21H2,1-4H3,(H,40,41)/p+1/t26-,28-,29-,30-,31-,35+,36?/m0/s1

AuxInfo 1/1/N:31,32,33,34,1,15,2,3,16,17,4,5,18,19,6,7,8,20,21,35,22,9,24,11,10,26,12,27,28,23,25,13,14,36,29,30,38,37,39,40,41,42/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(40,41)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s15;s15;s16;s17;;;;s9;s13s18s19;s14;s20s21;s25;s23s27;s10s20s22;s21s22s26s29;;;;;s11;s27s31s32s33;s13s23s25;s28s35;d13;d14;s14;s12s34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s38;/rC:2.8213,3.5573,0;3.3229,2.6921,0;1.8213,3.5612,0;2.8194,1.8222,0;1.3177,2.6913,0;7.3642,-1.354,0;6.6926,-2.1019,0;6.0733,-.1948,0;1.8142,1.8173,0;7.0511,-.4042,0;5.4017,-.9427,0;5.7079,-1.9,0;.4981,3.2926,0;-1.9056,.241,0;-1.7055,6.0547,0;-.7203,5.8835,0;-2.3509,5.2908,0;-.3769,4.9388,0;-2.0075,4.3461,0;8.6186,-.1156,0;9.0153,1.7854,0;7.17,1.1853,0;1.3133,.9518,0;-1.0188,4.1653,0;-.3065,.9518,0;9.0678,.7842,0;;1.0015,0,0;7.7192,.3398,0;8.1768,1.2382,0;-.891,-1.0983,0;1.0983,-.891,0;.2073,-1.9892,0;4.0613,-2.4375,0;3.6905,-.5761,0;.1037,-.9946,0;.5008,1.5426,0;2.7127,-.3666,0;1.3634,3.7939,0;-2.7143,.8292,0;-2.0108,-.7535,0;5.0398,-2.6441,0;3.0717,3.99,0;3.8229,2.6923,0;1.5723,3.9949,0;3.0702,1.3896,0;.8177,2.6933,0;7.8535,-1.4566,0;6.8491,-2.5768,0;5.9188,.2808,0;-2.1382,6.3053,0;-1.5348,6.5247,0;-.721,6.3835,0;-.2279,5.9706,0;-2.7843,5.0414,0;-2.6714,5.6746,0;.0558,5.1894,0;-.0541,4.5569,0;-2.0097,3.8461,0;-2.5001,4.2605,0;9.0655,-.3398,0;8.3935,-.5621,0;8.8193,2.2453,0;9.5024,1.8982,0;6.7098,.9898,0;7.0574,1.6725,0;1.7697,.7476,0;-1.1909,3.6958,0;-.5571,1.3845,0;9.5573,.6822,0;-.4893,-.1031,0;.9488,-.4972,0;-.9428,-.601,0;-.8391,-1.5956,0;-1.3883,-1.1501,0;1.1501,-1.3883,0;1.0464,-.3936,0;1.5956,-.8391,0;-.29,-2.0411,0;.7046,-1.9374,0;.2591,-2.4865,0;4.1646,-1.9483,0;3.958,-2.9267,0;3.5721,-2.3342,0;3.5857,-1.065,0;3.7952,-.0872,0;2.8174,.1223,0;2.6079,-.8555,0;

Duplicates CHEMBL5187015_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.sdf

Formula	C₃₆H₄₆N₂O₄
MW	570.77
InChIKey	VLGZVQZESREATL-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	95
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.1
logP	5.3959
PSA	83.45
MR	169.935
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.006
PM7_Total_Energy_ev	-6589.53262
PM7_Electronic_Energy_ev	-78830.57881
PM7_Dipole_Debye	10.01052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	-0.57
PM7_COSMO_Area_square_ang	519.35
PM7_COSMO_Volue_cubic_ang	738.7
PM7_Electron_Affinity_ev	0.57
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	7.725
PM7_Global_Hardness_ev	3.8625
PM7_Global_Softness_ev	0.2588996763754045
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-0.965625
PM7_Electrophilicity_ev	2.5433082524271846
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-3-~{tert}-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-[(1~{R},3~{S},5~{R})-3-tricyclo[3.1.0.0^{1,3}]hexanyl]phenyl]methylammonio]-5-phenyl-pyrrolidine-2-carboxylate
SMILES	c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)[O-])C(C)(C)C)[NH2+]Cc4cc(ccc4OC)C56CC7C5(C7)C6
Canonical_SMILES	COc1ccc(cc1C[NH2+][C@@H]1[C@H](c2ccccc2)N([C@@H]([C@H]1C(C)(C)C)C(=O)O)C(=O)C1CCCCC1)[C@@]12C[C@@H]3[C@]2(C1)C3
InChI	1/C36H46N2O4/c1-34(2,3)28-29(37-20-24-17-25(15-16-27(24)42-4)35-18-26-19-36(26,35)21-35)30(22-11-7-5-8-12-22)38(31(28)33(40)41)32(39)23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,26,28-31,37H,6,9-10,13-14,18-21H2,1-4H3,(H,40,41)/f/h37H
InChI_3D	1S/C36H46N2O4/c1-34(2,3)28-29(37-20-24-17-25(15-16-27(24)42-4)35-18-26-19-36(26,35)21-35)30(22-11-7-5-8-12-22)38(31(28)33(40)41)32(39)23-13-9-6-10-14-23/h5,7-8,11-12,15-17,23,26,28-31,37H,6,9-10,13-14,18-21H2,1-4H3,(H,40,41)/p+1/t26-,28-,29-,30-,31-,35+,36?/m0/s1
AuxInfo	1/1/N:31,32,33,34,1,15,2,3,16,17,4,5,18,19,6,7,8,20,21,35,22,9,24,11,10,26,12,27,28,23,25,13,14,36,29,30,38,37,39,40,41,42/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)(40,41)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;;s15;s15;s16;s17;;;;s9;s13s18s19;s14;s20s21;s25;s23s27;s10s20s22;s21s22s26s29;;;;;s11;s27s31s32s33;s13s23s25;s28s35;d13;d14;s14;s12s34;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s38;s38;/rC:2.8213,3.5573,0;3.3229,2.6921,0;1.8213,3.5612,0;2.8194,1.8222,0;1.3177,2.6913,0;7.3642,-1.354,0;6.6926,-2.1019,0;6.0733,-.1948,0;1.8142,1.8173,0;7.0511,-.4042,0;5.4017,-.9427,0;5.7079,-1.9,0;.4981,3.2926,0;-1.9056,.241,0;-1.7055,6.0547,0;-.7203,5.8835,0;-2.3509,5.2908,0;-.3769,4.9388,0;-2.0075,4.3461,0;8.6186,-.1156,0;9.0153,1.7854,0;7.17,1.1853,0;1.3133,.9518,0;-1.0188,4.1653,0;-.3065,.9518,0;9.0678,.7842,0;;1.0015,0,0;7.7192,.3398,0;8.1768,1.2382,0;-.891,-1.0983,0;1.0983,-.891,0;.2073,-1.9892,0;4.0613,-2.4375,0;3.6905,-.5761,0;.1037,-.9946,0;.5008,1.5426,0;2.7127,-.3666,0;1.3634,3.7939,0;-2.7143,.8292,0;-2.0108,-.7535,0;5.0398,-2.6441,0;3.0717,3.99,0;3.8229,2.6923,0;1.5723,3.9949,0;3.0702,1.3896,0;.8177,2.6933,0;7.8535,-1.4566,0;6.8491,-2.5768,0;5.9188,.2808,0;-2.1382,6.3053,0;-1.5348,6.5247,0;-.721,6.3835,0;-.2279,5.9706,0;-2.7843,5.0414,0;-2.6714,5.6746,0;.0558,5.1894,0;-.0541,4.5569,0;-2.0097,3.8461,0;-2.5001,4.2605,0;9.0655,-.3398,0;8.3935,-.5621,0;8.8193,2.2453,0;9.5024,1.8982,0;6.7098,.9898,0;7.0574,1.6725,0;1.7697,.7476,0;-1.1909,3.6958,0;-.5571,1.3845,0;9.5573,.6822,0;-.4893,-.1031,0;.9488,-.4972,0;-.9428,-.601,0;-.8391,-1.5956,0;-1.3883,-1.1501,0;1.1501,-1.3883,0;1.0464,-.3936,0;1.5956,-.8391,0;-.29,-2.0411,0;.7046,-1.9374,0;.2591,-2.4865,0;4.1646,-1.9483,0;3.958,-2.9267,0;3.5721,-2.3342,0;3.5857,-1.065,0;3.7952,-.0872,0;2.8174,.1223,0;2.6079,-.8555,0;
Duplicates	CHEMBL5187015_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p7.sdf