CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108471 (9066)

Formula C₃₀H₄₂N₂O₅

MW 510.67

InChIKey KXLJTBAQNROGRE-WUSLAWIHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 81

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 4.43

logP 4.9338

PSA 107.89

MR 145.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -239.72367

PM7_Total_Energy_ev -6102.93088

PM7_Electronic_Energy_ev -65751.47177

PM7_Dipole_Debye 2.81071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.352

PM7_LUMO_Energy_ev 0.179

PM7_COSMO_Area_square_ang 495.43

PM7_COSMO_Volue_cubic_ang 671.95

PM7_Electron_Affinity_ev -0.179

PM7_Ionization_Energy_ev 9.352

PM7_Energy_Gap_ev 9.531

PM7_Global_Hardness_ev 4.7655

PM7_Global_Softness_ev 0.20984156961494072

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.191375

PM7_Electrophilicity_ev 2.2071117668660163

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxycyclohexyl]amino]-5-oxo-pentyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)NC2CCCCC2O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O

Canonical_SMILES O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1CCCC[C@H]1O)Cc1ccccc1)O)Cc1ccccc1

InChI 1/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/f/h31-32H

InChI_3D 1S/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/t23-,24+,25+,26-,27+/m1/s1

AuxInfo 1/1/N:21,22,23,1,2,3,4,5,6,15,16,7,8,9,10,17,18,24,25,26,11,12,27,19,28,20,29,13,14,30,31,32,35,36,33,34,37/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s18s19;;;;s11;s12;;s13s24s26;s25;s26s28;s21s22s23;s13s19;s14s28;d13;d14;s20;s29;s14s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s32;s35;s36;/rC:;-5,-.75,0;-.8675,.4975,0;.8675,.4975,0;-5.8675,-.2525,0;-4.1325,-.2525,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8675,.7527,0;-4.1325,.7527,0;0,2.0104,0;-5,1.2604,0;-1,4.0104,0;-4.866,4.5104,0;.1605,7.9704,0;1.1465,7.8034,0;-.4815,7.2036,0;1.494,6.8602,0;-.134,6.2604,0;.8556,6.0839,0;-6.5981,6.5104,0;-5.2321,6.8764,0;-6.2321,5.1444,0;0,3.0104,0;-5,3.0104,0;-2,3.0104,0;-1,3.0104,0;-4,3.0104,0;-3,3.0104,0;-5.7321,6.0104,0;-.134,4.5104,0;-4,4.0104,0;-1.866,4.5104,0;-5.7321,4.0104,0;2.3762,5.2179,0;-3,2.0104,0;-4.866,5.5104,0;0,-.5,0;-5,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3001,-.5031,0;-3.6999,-.5031,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3012,1.0014,0;-3.6988,1.0014,0;-.2732,8.2191,0;.3292,8.441,0;1.1436,8.3034,0;1.6385,7.8927,0;-.9138,6.9523,0;-.8036,7.586,0;1.9256,7.1128,0;1.8184,6.4797,0;-.6262,6.1726,0;.6855,5.6137,0;-6.8481,6.0774,0;-6.3481,6.9434,0;-7.0311,6.7604,0;-5.6651,7.1264,0;-4.799,6.6264,0;-4.9821,7.3094,0;-5.799,4.8944,0;-6.6651,5.3944,0;-6.4821,4.7114,0;0,3.5104,0;.5,3.0104,0;-5,3.5104,0;-5.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-4,2.5104,0;-3,3.5104,0;.299,4.2604,0;-3.567,4.2604,0;2.3792,4.7179,0;-2.567,1.7604,0;

Duplicates CHEMBL108471;CHEMBL437643

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.sdf

Formula	C₃₀H₄₂N₂O₅
MW	510.67
InChIKey	KXLJTBAQNROGRE-WUSLAWIHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	81
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	4.43
logP	4.9338
PSA	107.89
MR	145.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-239.72367
PM7_Total_Energy_ev	-6102.93088
PM7_Electronic_Energy_ev	-65751.47177
PM7_Dipole_Debye	2.81071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.352
PM7_LUMO_Energy_ev	0.179
PM7_COSMO_Area_square_ang	495.43
PM7_COSMO_Volue_cubic_ang	671.95
PM7_Electron_Affinity_ev	-0.179
PM7_Ionization_Energy_ev	9.352
PM7_Energy_Gap_ev	9.531
PM7_Global_Hardness_ev	4.7655
PM7_Global_Softness_ev	0.20984156961494072
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.191375
PM7_Electrophilicity_ev	2.2071117668660163
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-2-hydroxy-5-[[(1~{S},2~{R})-2-hydroxycyclohexyl]amino]-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC2CCCCC2O)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C)O
Canonical_SMILES	O=C(OC(C)(C)C)N[C@H]([C@H](C[C@H](C(=O)N[C@H]1CCCC[C@H]1O)Cc1ccccc1)O)Cc1ccccc1
InChI	1/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/f/h31-32H
InChI_3D	1S/C30H42N2O5/c1-30(2,3)37-29(36)32-25(19-22-14-8-5-9-15-22)27(34)20-23(18-21-12-6-4-7-13-21)28(35)31-24-16-10-11-17-26(24)33/h4-9,12-15,23-27,33-34H,10-11,16-20H2,1-3H3,(H,31,35)(H,32,36)/t23-,24+,25+,26-,27+/m1/s1
AuxInfo	1/1/N:21,22,23,1,2,3,4,5,6,15,16,7,8,9,10,17,18,24,25,26,11,12,27,19,28,20,29,13,14,30,31,32,35,36,33,34,37/E:(1,2,3)(6,7)(8,9)(12,13)(14,15)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s15;s15;s16;s17;s18s19;;;;s11;s12;;s13s24s26;s25;s26s28;s21s22s23;s13s19;s14s28;d13;d14;s20;s29;s14s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s31;s32;s35;s36;/rC:;-5,-.75,0;-.8675,.4975,0;.8675,.4975,0;-5.8675,-.2525,0;-4.1325,-.2525,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8675,.7527,0;-4.1325,.7527,0;0,2.0104,0;-5,1.2604,0;-1,4.0104,0;-4.866,4.5104,0;.1605,7.9704,0;1.1465,7.8034,0;-.4815,7.2036,0;1.494,6.8602,0;-.134,6.2604,0;.8556,6.0839,0;-6.5981,6.5104,0;-5.2321,6.8764,0;-6.2321,5.1444,0;0,3.0104,0;-5,3.0104,0;-2,3.0104,0;-1,3.0104,0;-4,3.0104,0;-3,3.0104,0;-5.7321,6.0104,0;-.134,4.5104,0;-4,4.0104,0;-1.866,4.5104,0;-5.7321,4.0104,0;2.3762,5.2179,0;-3,2.0104,0;-4.866,5.5104,0;0,-.5,0;-5,-1.25,0;-1.3001,.2469,0;1.3001,.2469,0;-6.3001,-.5031,0;-3.6999,-.5031,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.3012,1.0014,0;-3.6988,1.0014,0;-.2732,8.2191,0;.3292,8.441,0;1.1436,8.3034,0;1.6385,7.8927,0;-.9138,6.9523,0;-.8036,7.586,0;1.9256,7.1128,0;1.8184,6.4797,0;-.6262,6.1726,0;.6855,5.6137,0;-6.8481,6.0774,0;-6.3481,6.9434,0;-7.0311,6.7604,0;-5.6651,7.1264,0;-4.799,6.6264,0;-4.9821,7.3094,0;-5.799,4.8944,0;-6.6651,5.3944,0;-6.4821,4.7114,0;0,3.5104,0;.5,3.0104,0;-5,3.5104,0;-5.5,3.0104,0;-2,2.5104,0;-2,3.5104,0;-1,2.5104,0;-4,2.5104,0;-3,3.5104,0;.299,4.2604,0;-3.567,4.2604,0;2.3792,4.7179,0;-2.567,1.7604,0;
Duplicates	CHEMBL108471;CHEMBL437643
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108471.sdf