CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187015_p0 (2528893)

Formula C₃₆H₄₆N₂O₄

MW 570.77

InChIKey VLGZVQZESREATL-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 94

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.39

logP 6.813

PSA 78.87

MR 168.678

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.3861

PM7_Total_Energy_ev -6590.49862

PM7_Electronic_Energy_ev -77232.89906

PM7_Dipole_Debye 6.39376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.048

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 533.46

PM7_COSMO_Volue_cubic_ang 737.43

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 8.048

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -4.036

PM7_Electronigativity_ev 4.036

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 2.030071784646062

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]methylamino]-5-phenyl-pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)O)C(C)(C)C)NCc4cc(ccc4OC)C56CC7C5(C7)C6

Canonical_SMILES COc1ccc(cc1CN[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/h40H

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)/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:31,32,33,34,1,15,2,3,16,17,4,5,18,19,6,7,8,20,21,35,22,9,24,11,10,26,12,27,28,23,25,13,14,36,29,30,38,37,39,41,40,42/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;3.9357,-4.1804,0;4.6117,-3.4365,0;2.6516,-3.0136,0;1.8142,1.8173,0;2.9591,-3.9652,0;3.3276,-2.2697,0;4.3111,-2.4774,0;.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;2.8307,-5.5539,0;.9798,-6.1412,0;1.3898,-4.2446,0;1.3133,.9518,0;-1.0188,4.1653,0;-.3065,.9518,0;1.9812,-6.092,0;;1.0015,0,0;2.2866,-4.7053,0;1.4392,-5.2516,0;-.891,-1.0983,0;1.0983,-.891,0;.2073,-1.9892,0;5.1833,-.2298,0;3.0202,-1.3182,0;.1037,-.9946,0;.5008,1.5426,0;2.7127,-.3666,0;1.3634,3.7939,0;-2.0108,-.7535,0;-2.7143,.8292,0;5.488,-1.1822,0;3.0717,3.99,0;3.8229,2.6923,0;1.5723,3.9949,0;3.0702,1.3896,0;.8177,2.6933,0;4.0873,-4.6569,0;5.1,-3.5441,0;2.1629,-2.9082,0;-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;3.0991,-5.9758,0;3.2521,-5.2848,0;.5024,-5.9928,0;.9169,-6.6372,0;1.5376,-3.7669,0;.8937,-4.182,0;1.7697,.7476,0;-1.1909,3.6958,0;-.5571,1.3845,0;2.1322,-6.5686,0;-.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;4.7071,-.3821,0;5.6596,-.0774,0;5.031,.2465,0;3.4959,-1.1644,0;2.5444,-1.4719,0;3.0478,.0044,0;-3.1712,.6261,0;

Duplicates CHEMBL5187015_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.sdf

Formula	C₃₆H₄₆N₂O₄
MW	570.77
InChIKey	VLGZVQZESREATL-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	94
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.39
logP	6.813
PSA	78.87
MR	168.678
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.3861
PM7_Total_Energy_ev	-6590.49862
PM7_Electronic_Energy_ev	-77232.89906
PM7_Dipole_Debye	6.39376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.048
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	533.46
PM7_COSMO_Volue_cubic_ang	737.43
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	8.048
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-4.036
PM7_Electronigativity_ev	4.036
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	2.030071784646062
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]methylamino]-5-phenyl-pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)C2C(C(C(N2C(=O)C3CCCCC3)C(=O)O)C(C)(C)C)NCc4cc(ccc4OC)C56CC7C5(C7)C6
Canonical_SMILES	COc1ccc(cc1CN[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/h40H
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)/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:31,32,33,34,1,15,2,3,16,17,4,5,18,19,6,7,8,20,21,35,22,9,24,11,10,26,12,27,28,23,25,13,14,36,29,30,38,37,39,41,40,42/E:(1,2,3)(7,8)(9,10)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;/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;3.9357,-4.1804,0;4.6117,-3.4365,0;2.6516,-3.0136,0;1.8142,1.8173,0;2.9591,-3.9652,0;3.3276,-2.2697,0;4.3111,-2.4774,0;.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;2.8307,-5.5539,0;.9798,-6.1412,0;1.3898,-4.2446,0;1.3133,.9518,0;-1.0188,4.1653,0;-.3065,.9518,0;1.9812,-6.092,0;;1.0015,0,0;2.2866,-4.7053,0;1.4392,-5.2516,0;-.891,-1.0983,0;1.0983,-.891,0;.2073,-1.9892,0;5.1833,-.2298,0;3.0202,-1.3182,0;.1037,-.9946,0;.5008,1.5426,0;2.7127,-.3666,0;1.3634,3.7939,0;-2.0108,-.7535,0;-2.7143,.8292,0;5.488,-1.1822,0;3.0717,3.99,0;3.8229,2.6923,0;1.5723,3.9949,0;3.0702,1.3896,0;.8177,2.6933,0;4.0873,-4.6569,0;5.1,-3.5441,0;2.1629,-2.9082,0;-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;3.0991,-5.9758,0;3.2521,-5.2848,0;.5024,-5.9928,0;.9169,-6.6372,0;1.5376,-3.7669,0;.8937,-4.182,0;1.7697,.7476,0;-1.1909,3.6958,0;-.5571,1.3845,0;2.1322,-6.5686,0;-.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;4.7071,-.3821,0;5.6596,-.0774,0;5.031,.2465,0;3.4959,-1.1644,0;2.5444,-1.4719,0;3.0478,.0044,0;-3.1712,.6261,0;
Duplicates	CHEMBL5187015_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187015_p0.sdf