CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103821 (3932)

Formula C₃₄H₄₂N₂O₅

MW 558.72

InChIKey CYHCGEKJFIIQML-QQYWGXKINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.69

logP 5.597

PSA 107.89

MR 160.53

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.14686

PM7_Total_Energy_ev -6593.84422

PM7_Electronic_Energy_ev -74635.55215

PM7_Dipole_Debye 3.71164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.362

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 522.4

PM7_COSMO_Volue_cubic_ang 732.78

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.362

PM7_Energy_Gap_ev 9.345

PM7_Global_Hardness_ev 4.6725

PM7_Global_Softness_ev 0.21401819154628143

PM7_Chemical_Potential_ev -4.6895

PM7_Electronigativity_ev 4.6895

PM7_Back_Donation_Energy_ev -1.168125

PM7_Electrophilicity_ev 2.3532809256286784

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-4-(p-tolylmethyl)pentyl]carbamate

SMILES c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)Cc4ccc(cc4)C)O)NC(=O)OC(C)(C)C

Canonical_SMILES Cc1ccc(cc1)C[C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O

InChI 1/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H

InChI_3D 1S/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,31-/m1/s1

AuxInfo 1/1/N:24,25,26,27,1,4,5,2,3,8,9,6,7,10,11,12,13,28,29,21,30,16,17,18,14,31,15,32,33,23,22,19,20,34,36,35,40,39,37,38,41/E:(2,3,4)(6,7)(10,11)(14,15)(16,17)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;s10d11;d8s9;s12d13;;;s14;s15;s21s22;s16;;;;s18;s17;;s19s28s30;s29;s30s32;s25s26s27;s19s22;s20s32;d19;d20;s23;s33;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s39;s40;/rC:.9204,-9.3895,0;;0,-1.0058,0;1.9204,-9.3925,0;.4179,-8.5249,0;.868,.5079,0;.868,-1.5037,0;2.423,-8.5219,0;.9205,-7.6544,0;6.9336,-.71,0;5.4311,.1575,0;6.431,-1.5806,0;4.9284,-.713,0;1.736,0,0;1.736,-1.0071,0;6.4311,.1546,0;1.9256,-7.6485,0;5.4258,-1.5864,0;3.5598,-2.8184,0;4.6577,-5.9165,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.9311,1.0206,0;5.5237,-8.4166,0;4.5237,-7.4165,0;6.5237,-7.4166,0;4.9258,-2.4525,0;2.4257,-6.7825,0;3.9257,-4.1845,0;4.4258,-3.3185,0;2.9257,-5.9165,0;3.4257,-5.0505,0;5.5237,-7.4166,0;3.5598,-1.8184,0;3.7917,-6.4165,0;2.6937,-3.3184,0;4.6578,-4.9165,0;4.0289,.1656,0;2.5597,-4.5504,0;5.5237,-6.4166,0;.6703,-9.8225,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1697,-9.8258,0;-.0821,-8.5256,0;.868,1.0079,0;.8677,-2.0037,0;2.923,-8.5234,0;.6692,-7.2221,0;7.4336,-.7093,0;5.1817,.5909,0;6.6822,-2.0128,0;4.4284,-.7115,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.4981,1.2706,0;7.3641,.7706,0;7.1812,1.4536,0;6.0237,-8.4166,0;5.0237,-8.4166,0;5.5237,-8.9166,0;4.5237,-7.9165,0;4.5237,-6.9165,0;4.0237,-7.4165,0;6.5237,-6.9166,0;6.5237,-7.9166,0;7.0237,-7.4166,0;5.3588,-2.7025,0;4.4928,-2.2024,0;2.8587,-7.0325,0;1.9927,-6.5325,0;3.4927,-3.9345,0;4.3588,-4.4345,0;4.8588,-3.5685,0;2.4927,-5.6665,0;3.8587,-5.3005,0;3.9928,-1.5684,0;3.7917,-6.9165,0;3.9249,.6547,0;2.1267,-4.8004,0;

Duplicates CHEMBL103821;CHEMBL139804_s0;CHEMBL265516

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.sdf

Formula	C₃₄H₄₂N₂O₅
MW	558.72
InChIKey	CYHCGEKJFIIQML-QQYWGXKINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.69
logP	5.597
PSA	107.89
MR	160.53
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.14686
PM7_Total_Energy_ev	-6593.84422
PM7_Electronic_Energy_ev	-74635.55215
PM7_Dipole_Debye	3.71164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.362
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	522.4
PM7_COSMO_Volue_cubic_ang	732.78
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.362
PM7_Energy_Gap_ev	9.345
PM7_Global_Hardness_ev	4.6725
PM7_Global_Softness_ev	0.21401819154628143
PM7_Chemical_Potential_ev	-4.6895
PM7_Electronigativity_ev	4.6895
PM7_Back_Donation_Energy_ev	-1.168125
PM7_Electrophilicity_ev	2.3532809256286784
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1-benzyl-2-hydroxy-5-[[(1~{R},2~{R})-2-hydroxyindan-1-yl]amino]-5-oxo-4-(p-tolylmethyl)pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(CC(C(=O)NC2c3ccccc3CC2O)Cc4ccc(cc4)C)O)NC(=O)OC(C)(C)C
Canonical_SMILES	Cc1ccc(cc1)C[C@@H](C(=O)N[C@H]1[C@H](O)Cc2c1cccc2)C[C@@H]([C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)O
InChI	1/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/f/h35-36H
InChI_3D	1S/C34H42N2O5/c1-22-14-16-24(17-15-22)18-26(32(39)36-31-27-13-9-8-12-25(27)20-30(31)38)21-29(37)28(19-23-10-6-5-7-11-23)35-33(40)41-34(2,3)4/h5-17,26,28-31,37-38H,18-21H2,1-4H3,(H,35,40)(H,36,39)/t26-,28+,29+,30-,31-/m1/s1
AuxInfo	1/1/N:24,25,26,27,1,4,5,2,3,8,9,6,7,10,11,12,13,28,29,21,30,16,17,18,14,31,15,32,33,23,22,19,20,34,36,35,40,39,37,38,41/E:(2,3,4)(6,7)(10,11)(14,15)(16,17)/F:m/E:m/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d10;s11;d6;d7s14;s10d11;d8s9;s12d13;;;s14;s15;s21s22;s16;;;;s18;s17;;s19s28s30;s29;s30s32;s25s26s27;s19s22;s20s32;d19;d20;s23;s33;s20s34;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s35;s36;s39;s40;/rC:.9204,-9.3895,0;;0,-1.0058,0;1.9204,-9.3925,0;.4179,-8.5249,0;.868,.5079,0;.868,-1.5037,0;2.423,-8.5219,0;.9205,-7.6544,0;6.9336,-.71,0;5.4311,.1575,0;6.431,-1.5806,0;4.9284,-.713,0;1.736,0,0;1.736,-1.0071,0;6.4311,.1546,0;1.9256,-7.6485,0;5.4258,-1.5864,0;3.5598,-2.8184,0;4.6577,-5.9165,0;2.6938,.311,0;2.6938,-1.3184,0;3.2858,-.5036,0;6.9311,1.0206,0;5.5237,-8.4166,0;4.5237,-7.4165,0;6.5237,-7.4166,0;4.9258,-2.4525,0;2.4257,-6.7825,0;3.9257,-4.1845,0;4.4258,-3.3185,0;2.9257,-5.9165,0;3.4257,-5.0505,0;5.5237,-7.4166,0;3.5598,-1.8184,0;3.7917,-6.4165,0;2.6937,-3.3184,0;4.6578,-4.9165,0;4.0289,.1656,0;2.5597,-4.5504,0;5.5237,-6.4166,0;.6703,-9.8225,0;-.4337,.2487,0;-.4327,-1.2564,0;2.1697,-9.8258,0;-.0821,-8.5256,0;.868,1.0079,0;.8677,-2.0037,0;2.923,-8.5234,0;.6692,-7.2221,0;7.4336,-.7093,0;5.1817,.5909,0;6.6822,-2.0128,0;4.4284,-.7115,0;2.4905,.7678,0;3.1268,.561,0;2.4904,-1.7752,0;3.6574,-.8382,0;6.4981,1.2706,0;7.3641,.7706,0;7.1812,1.4536,0;6.0237,-8.4166,0;5.0237,-8.4166,0;5.5237,-8.9166,0;4.5237,-7.9165,0;4.5237,-6.9165,0;4.0237,-7.4165,0;6.5237,-6.9166,0;6.5237,-7.9166,0;7.0237,-7.4166,0;5.3588,-2.7025,0;4.4928,-2.2024,0;2.8587,-7.0325,0;1.9927,-6.5325,0;3.4927,-3.9345,0;4.3588,-4.4345,0;4.8588,-3.5685,0;2.4927,-5.6665,0;3.8587,-5.3005,0;3.9928,-1.5684,0;3.7917,-6.9165,0;3.9249,.6547,0;2.1267,-4.8004,0;
Duplicates	CHEMBL103821;CHEMBL139804_s0;CHEMBL265516
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103821.sdf