CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112082_s0 (13215)

Formula C₂₁H₃₈N₂O₅

MW 398.54

InChIKey YDOUIZAJZDLCAP-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 2.7391

PSA 108.03

MR 109.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.01082

PM7_Total_Energy_ev -4942.44207

PM7_Electronic_Energy_ev -42811.55258

PM7_Dipole_Debye 5.4115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 459.8

PM7_COSMO_Volue_cubic_ang 543.61

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.788

PM7_Global_Hardness_ev 4.894

PM7_Global_Softness_ev 0.2043318348998774

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.2235

PM7_Electrophilicity_ev 2.5962077033101756

OPENEYE_Name ~{N}-[(1~{R},2~{R})-2-hydroxy-1-[[(1~{S})-3-methyl-1-[(2~{S})-2-methyloxirane-2-carbonyl]butyl]carbamoyl]propyl]-6-methyl-heptanamide

SMILES C(=O)(C1(CO1)C)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)CCCCC(C)C

Canonical_SMILES CC(CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)CO1)CC(C)C)[C@H](O)C)C

InChI 1/C21H38N2O5/c1-13(2)9-7-8-10-17(25)23-18(15(5)24)20(27)22-16(11-14(3)4)19(26)21(6)12-28-21/h13-16,18,24H,7-12H2,1-6H3,(H,22,27)(H,23,25)/f/h22-23H

InChI_3D 1S/C21H38N2O5/c1-13(2)9-7-8-10-17(25)23-18(15(5)24)20(27)22-16(11-14(3)4)19(26)21(6)12-28-21/h13-16,18,24H,7-12H2,1-6H3,(H,22,27)(H,23,25)/t15-,16+,18-,21+/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,6,14,13,15,12,16,4,19,20,21,17,2,18,1,3,5,22,23,28,25,24,26,27/E:(1,2)(3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;;;;;;s2;s12;s13;s14;;s1s16;s3;s7s8s15;s9s10s16;s11s18;s3s17;s2s18;d1;d2;d3;s4s5;s21;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s28;/rC:1.9399,.3413,0;5.5393,1.3634,0;3.4403,.2117,0;;1,0,0;1.3033,-1.7235,0;7.3958,6.1124,0;6.5855,7.2715,0;3.4477,3.121,0;2.6374,4.2801,0;5.2353,-1.1217,0;5.7137,2.3481,0;5.888,3.3327,0;6.0624,4.3174,0;6.2367,5.3021,0;2.2887,2.3107,0;2.1143,1.326,0;4.425,.0374,0;6.4111,6.2868,0;2.463,3.2954,0;5.4097,-.137,0;3.099,1.1517,0;4.5994,1.022,0;2.7055,-.302,0;6.3049,.72,0;2.797,-.5539,0;.5,.8682,0;6.3944,-.3114,0;-.0866,-.4924,0;-.47,.1707,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.3086,5.6201,0;7.483,6.6048,0;7.8881,6.0252,0;7.0778,7.1843,0;6.0931,7.3587,0;6.6727,7.7638,0;3.5349,3.6134,0;3.3605,2.6287,0;3.94,3.0338,0;3.1297,4.1929,0;2.145,4.3672,0;2.7246,4.7724,0;5.7277,-1.2089,0;4.743,-1.0345,0;5.1481,-1.614,0;5.2213,2.4352,0;6.206,2.2609,0;5.3957,3.4199,0;6.3804,3.2456,0;6.5547,4.2302,0;5.57,4.4046,0;6.7291,5.2149,0;5.7444,5.3893,0;2.781,2.2235,0;1.7963,2.3979,0;1.622,1.4132,0;4.3378,-.455,0;5.9188,6.374,0;1.9707,3.3826,0;5.4969,.3553,0;3.4207,1.5345,0;4.2166,1.3437,0;6.565,-.7813,0;

Duplicates CHEMBL112082_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.sdf

Formula	C₂₁H₃₈N₂O₅
MW	398.54
InChIKey	YDOUIZAJZDLCAP-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	2.7391
PSA	108.03
MR	109.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.01082
PM7_Total_Energy_ev	-4942.44207
PM7_Electronic_Energy_ev	-42811.55258
PM7_Dipole_Debye	5.4115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	459.8
PM7_COSMO_Volue_cubic_ang	543.61
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.788
PM7_Global_Hardness_ev	4.894
PM7_Global_Softness_ev	0.2043318348998774
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.2235
PM7_Electrophilicity_ev	2.5962077033101756
OPENEYE_Name	~{N}-[(1~{R},2~{R})-2-hydroxy-1-[[(1~{S})-3-methyl-1-[(2~{S})-2-methyloxirane-2-carbonyl]butyl]carbamoyl]propyl]-6-methyl-heptanamide
SMILES	C(=O)(C1(CO1)C)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)CCCCC(C)C
Canonical_SMILES	CC(CCCCC(=O)N[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)CO1)CC(C)C)[C@H](O)C)C
InChI	1/C21H38N2O5/c1-13(2)9-7-8-10-17(25)23-18(15(5)24)20(27)22-16(11-14(3)4)19(26)21(6)12-28-21/h13-16,18,24H,7-12H2,1-6H3,(H,22,27)(H,23,25)/f/h22-23H
InChI_3D	1S/C21H38N2O5/c1-13(2)9-7-8-10-17(25)23-18(15(5)24)20(27)22-16(11-14(3)4)19(26)21(6)12-28-21/h13-16,18,24H,7-12H2,1-6H3,(H,22,27)(H,23,25)/t15-,16+,18-,21+/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,6,14,13,15,12,16,4,19,20,21,17,2,18,1,3,5,22,23,28,25,24,26,27/E:(1,2)(3,4)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;;;;;;s2;s12;s13;s14;;s1s16;s3;s7s8s15;s9s10s16;s11s18;s3s17;s2s18;d1;d2;d3;s4s5;s21;s4;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s23;s28;/rC:1.9399,.3413,0;5.5393,1.3634,0;3.4403,.2117,0;;1,0,0;1.3033,-1.7235,0;7.3958,6.1124,0;6.5855,7.2715,0;3.4477,3.121,0;2.6374,4.2801,0;5.2353,-1.1217,0;5.7137,2.3481,0;5.888,3.3327,0;6.0624,4.3174,0;6.2367,5.3021,0;2.2887,2.3107,0;2.1143,1.326,0;4.425,.0374,0;6.4111,6.2868,0;2.463,3.2954,0;5.4097,-.137,0;3.099,1.1517,0;4.5994,1.022,0;2.7055,-.302,0;6.3049,.72,0;2.797,-.5539,0;.5,.8682,0;6.3944,-.3114,0;-.0866,-.4924,0;-.47,.1707,0;1.7957,-1.6369,0;.8108,-1.8102,0;1.3899,-2.216,0;7.3086,5.6201,0;7.483,6.6048,0;7.8881,6.0252,0;7.0778,7.1843,0;6.0931,7.3587,0;6.6727,7.7638,0;3.5349,3.6134,0;3.3605,2.6287,0;3.94,3.0338,0;3.1297,4.1929,0;2.145,4.3672,0;2.7246,4.7724,0;5.7277,-1.2089,0;4.743,-1.0345,0;5.1481,-1.614,0;5.2213,2.4352,0;6.206,2.2609,0;5.3957,3.4199,0;6.3804,3.2456,0;6.5547,4.2302,0;5.57,4.4046,0;6.7291,5.2149,0;5.7444,5.3893,0;2.781,2.2235,0;1.7963,2.3979,0;1.622,1.4132,0;4.3378,-.455,0;5.9188,6.374,0;1.9707,3.3826,0;5.4969,.3553,0;3.4207,1.5345,0;4.2166,1.3437,0;6.565,-.7813,0;
Duplicates	CHEMBL112082_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112082_s0.sdf