CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109236_s0 (9911)

Formula C₂₇H₄₄N₂O₅

MW 476.66

InChIKey KEVSTWADIXQVCS-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 18

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 6.55

logP 5.9487

PSA 93.73

MR 136.088

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.17276

PM7_Total_Energy_ev -5761.98068

PM7_Electronic_Energy_ev -58899.67291

PM7_Dipole_Debye 4.96443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.498

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 508.47

PM7_COSMO_Volue_cubic_ang 679.89

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 9.498

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.218009085761351

OPENEYE_Name ethyl (2~{S})-2-[[(3~{S})-3-(~{tert}-butoxycarbonylamino)-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)OCC)NC(=O)C(C)(C)C(CCCCCC)NC(=O)OC(C)(C)C

Canonical_SMILES CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)OC(C)(C)C

InChI 1/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/f/h28-29H

InChI_3D 1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22-/m0/s1

AuxInfo 1/1/N:10,11,14,15,16,12,13,18,23,19,20,1,2,3,21,4,5,22,17,6,24,25,8,7,9,27,26,28,29,31,30,32,33,34/E:(3,4,5)(6,7)(13,14)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s6;s10;s18;s19;s20;s21;s11;s8s17;s22;s7s12s13s25;s14s15s16;s7s24;s9s25;d7;d8;d9;s8s23;s9s27;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;-5,4.0104,0;-3.5,10.8764,0;2.5981,4.5104,0;-2.5,3.8764,0;-2.5,5.8764,0;-7,2.2783,0;-7.366,3.6444,0;-5.634,2.6444,0;0,3.0104,0;-3.5,9.8764,0;-3.5,8.8764,0;-3.5,7.8764,0;-3.5,6.8764,0;-3.5,5.8764,0;1.732,5.0104,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-6.5,3.1444,0;-1,4.0104,0;-4.5,4.8764,0;-1,5.7425,0;-.866,5.5104,0;-4.5,3.1444,0;.866,5.5104,0;-6,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,10.8764,0;-4,10.8764,0;-3.5,11.3764,0;2.8481,4.9434,0;2.3481,4.0774,0;3.0311,4.2604,0;-2,3.8764,0;-3,3.8764,0;-2.5,3.3764,0;-3,5.8764,0;-2,5.8764,0;-2.5,6.3764,0;-6.567,2.0283,0;-7.433,2.5283,0;-7.25,1.8453,0;-7.616,3.2114,0;-7.116,4.0774,0;-7.799,3.8944,0;-5.384,3.0774,0;-5.884,2.2114,0;-5.201,2.3944,0;.5,3.0104,0;-.5,3.0104,0;-4,9.8764,0;-3,9.8764,0;-3,8.8764,0;-4,8.8764,0;-3,7.8764,0;-4,7.8764,0;-3,6.8764,0;-4,6.8764,0;-3,5.8764,0;-4,5.8764,0;1.4821,4.5774,0;1.982,5.4434,0;.5,4.0104,0;-3.5,4.3764,0;-1.25,3.5774,0;-4.75,5.3094,0;

Duplicates CHEMBL109236_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.sdf

Formula	C₂₇H₄₄N₂O₅
MW	476.66
InChIKey	KEVSTWADIXQVCS-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	18
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	6.55
logP	5.9487
PSA	93.73
MR	136.088
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.17276
PM7_Total_Energy_ev	-5761.98068
PM7_Electronic_Energy_ev	-58899.67291
PM7_Dipole_Debye	4.96443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.498
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	508.47
PM7_COSMO_Volue_cubic_ang	679.89
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	9.498
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.218009085761351
OPENEYE_Name	ethyl (2~{S})-2-[[(3~{S})-3-(~{tert}-butoxycarbonylamino)-2,2-dimethyl-nonanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)OCC)NC(=O)C(C)(C)C(CCCCCC)NC(=O)OC(C)(C)C
Canonical_SMILES	CCCCCC[C@@H](C(C(=O)N[C@H](C(=O)OCC)Cc1ccccc1)(C)C)NC(=O)OC(C)(C)C
InChI	1/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/f/h28-29H
InChI_3D	1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22-/m0/s1
AuxInfo	1/1/N:10,11,14,15,16,12,13,18,23,19,20,1,2,3,21,4,5,22,17,6,24,25,8,7,9,27,26,28,29,31,30,32,33,34/E:(3,4,5)(6,7)(13,14)(16,17)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;;;s6;s10;s18;s19;s20;s21;s11;s8s17;s22;s7s12s13s25;s14s15s16;s7s24;s9s25;d7;d8;d9;s8s23;s9s27;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.5,4.8764,0;0,5.0104,0;-5,4.0104,0;-3.5,10.8764,0;2.5981,4.5104,0;-2.5,3.8764,0;-2.5,5.8764,0;-7,2.2783,0;-7.366,3.6444,0;-5.634,2.6444,0;0,3.0104,0;-3.5,9.8764,0;-3.5,8.8764,0;-3.5,7.8764,0;-3.5,6.8764,0;-3.5,5.8764,0;1.732,5.0104,0;0,4.0104,0;-3.5,4.8764,0;-2.5,4.8764,0;-6.5,3.1444,0;-1,4.0104,0;-4.5,4.8764,0;-1,5.7425,0;-.866,5.5104,0;-4.5,3.1444,0;.866,5.5104,0;-6,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3,10.8764,0;-4,10.8764,0;-3.5,11.3764,0;2.8481,4.9434,0;2.3481,4.0774,0;3.0311,4.2604,0;-2,3.8764,0;-3,3.8764,0;-2.5,3.3764,0;-3,5.8764,0;-2,5.8764,0;-2.5,6.3764,0;-6.567,2.0283,0;-7.433,2.5283,0;-7.25,1.8453,0;-7.616,3.2114,0;-7.116,4.0774,0;-7.799,3.8944,0;-5.384,3.0774,0;-5.884,2.2114,0;-5.201,2.3944,0;.5,3.0104,0;-.5,3.0104,0;-4,9.8764,0;-3,9.8764,0;-3,8.8764,0;-4,8.8764,0;-3,7.8764,0;-4,7.8764,0;-3,6.8764,0;-4,6.8764,0;-3,5.8764,0;-4,5.8764,0;1.4821,4.5774,0;1.982,5.4434,0;.5,4.0104,0;-3.5,4.3764,0;-1.25,3.5774,0;-4.75,5.3094,0;
Duplicates	CHEMBL109236_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109236_s0.sdf