CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7188_s0 (3248)

Formula C₄₁H₆₉N₇O₈

MW 788.04

InChIKey PKAUOYHYQUVDTL-KBDTWXEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 125

Rotat_Bonds 31

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.77

logP 5.6249

PSA 237.92

MR 217.787

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -460.04683

PM7_Total_Energy_ev -9638.95042

PM7_Electronic_Energy_ev -127975.05157

PM7_Dipole_Debye 9.39566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.285

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 750.71

PM7_COSMO_Volue_cubic_ang 1076.72

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 9.285

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -4.7395

PM7_Electronigativity_ev 4.7395

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 2.470889918600814

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{R})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide

SMILES c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O

Canonical_SMILES Oc1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C

InChI 1/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/f/h43-48H,42H2

InChI_3D 1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/t30-,31+,32+,33+,34+,35+/m1/s1

AuxInfo 1/1/N:17,18,15,16,23,24,19,20,21,22,14,1,2,3,4,27,26,30,28,29,25,38,37,41,39,40,7,5,6,31,33,32,36,34,35,8,10,9,13,11,12,42,43,44,46,45,48,47,49,56,50,52,51,55,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;;;;;;;;;;s5;;;;;;s8s25;s9s26;s10s27;s11s28;s12s29;s13s30;s15s16s26;s17s18s27;s19s20s28;s21s22s29;s23s24s30;s8;s7s33;s9s31;s11s32;s10s36;s12s34;s13s35;d7;d8;d9;d10;d11;d12;d13;s6;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s48;s56;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;9.1962,-4.7321,0;-1,-2,0;1.5,-2.866,0;7.8301,-4.0981,0;2.7321,-3.7321,0;4.2321,-3.5981,0;5.4641,-4.4641,0;10.0622,-5.2321,0;.866,-5.9641,0;-.5,-6.3301,0;10.1962,-2,0;9.8301,-.634,0;3.7321,-.7321,0;2.7321,.2679,0;3.5981,-6.6962,0;2.2321,-7.0622,0;7.5622,-6.8301,0;8.9282,-6.4641,0;0,-1,0;.5,-4.5981,0;8.8301,-2.366,0;2.7321,-1.7321,0;3.2321,-5.3301,0;7.1962,-5.4641,0;0,-2,0;1,-3.7321,0;8.3301,-3.2321,0;2.7321,-2.7321,0;3.7321,-4.4641,0;6.3301,-4.9641,0;0,-5.4641,0;9.3301,-1.5,0;2.7321,-.7321,0;2.7321,-6.1962,0;8.0622,-5.9641,0;-1.5,-2.866,0;9.1962,-3.7321,0;1,-2,0;1.866,-4.2321,0;6.8301,-4.0981,0;3.7321,-2.7321,0;4.5981,-4.9641,0;8.3301,-5.2321,0;-1.5,-1.134,0;2.5,-2.866,0;8.3301,-4.9641,0;3.5981,-4.2321,0;5.2321,-3.5981,0;5.4641,-3.4641,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.8122,-5.6651,0;10.3122,-4.799,0;10.4952,-5.4821,0;.616,-6.3971,0;1.116,-5.5311,0;1.299,-6.2141,0;-.067,-6.5801,0;-.933,-6.0801,0;-.75,-6.7631,0;10.4462,-1.567,0;9.9462,-2.433,0;10.6292,-2.25,0;10.2631,-.884,0;9.3971,-.384,0;10.0801,-.201,0;3.7321,-1.2321,0;3.7321,-.2321,0;4.2321,-.7321,0;3.2321,.2679,0;2.2321,.2679,0;2.7321,.7679,0;3.8481,-6.2631,0;3.3481,-7.1292,0;4.0311,-6.9462,0;2.6651,-7.3122,0;1.799,-6.8122,0;1.9821,-7.4952,0;7.1292,-6.5801,0;7.9952,-7.0801,0;7.3122,-7.2631,0;8.6782,-6.8971,0;9.1782,-6.0311,0;9.3612,-6.7141,0;.5,-1,0;-.5,-1,0;.067,-4.3481,0;.933,-4.8481,0;9.2631,-2.616,0;8.3971,-2.116,0;2.2321,-1.7321,0;3.2321,-1.7321,0;3.6651,-5.5801,0;2.799,-5.0801,0;6.9462,-5.8971,0;7.4462,-5.0311,0;0,-2.5,0;.567,-3.4821,0;7.8971,-2.9821,0;2.2321,-2.7321,0;3.299,-4.2141,0;6.0801,-5.3971,0;-.433,-5.2141,0;8.8971,-1.25,0;2.2321,-.7321,0;2.299,-5.9462,0;8.3122,-5.5311,0;-1.25,-3.299,0;-2,-2.866,0;9.6292,-3.4821,0;1.25,-1.567,0;1.866,-4.7321,0;6.5801,-3.6651,0;3.9821,-2.299,0;4.5981,-5.4641,0;-.433,3.2604,0;

Duplicates ChEBI7188_s0;ChEBI188578

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.sdf

Formula	C₄₁H₆₉N₇O₈
MW	788.04
InChIKey	PKAUOYHYQUVDTL-KBDTWXEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	125
Rotat_Bonds	31
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.77
logP	5.6249
PSA	237.92
MR	217.787
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-460.04683
PM7_Total_Energy_ev	-9638.95042
PM7_Electronic_Energy_ev	-127975.05157
PM7_Dipole_Debye	9.39566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.285
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	750.71
PM7_COSMO_Volue_cubic_ang	1076.72
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	9.285
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-4.7395
PM7_Electronigativity_ev	4.7395
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	2.470889918600814
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S})-1-[[(1~{R})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-3-methyl-butyl]-4-methyl-pentanamide
SMILES	c1cc(ccc1CC(C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C)O
Canonical_SMILES	Oc1ccc(cc1)C[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C)CC(C)C
InChI	1/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/f/h43-48H,42H2
InChI_3D	1S/C41H69N7O8/c1-22(2)16-31(43-27(11)49)37(52)45-33(18-24(5)6)39(54)47-35(20-26(9)10)41(56)48-34(19-25(7)8)40(55)46-32(17-23(3)4)38(53)44-30(36(42)51)21-28-12-14-29(50)15-13-28/h12-15,22-26,30-35,50H,16-21H2,1-11H3,(H2,42,51)(H,43,49)(H,44,53)(H,45,52)(H,46,55)(H,47,54)(H,48,56)/t30-,31+,32+,33+,34+,35+/m1/s1
AuxInfo	1/1/N:17,18,15,16,23,24,19,20,21,22,14,1,2,3,4,27,26,30,28,29,25,38,37,41,39,40,7,5,6,31,33,32,36,34,35,8,10,9,13,11,12,42,43,44,46,45,48,47,49,56,50,52,51,55,53,54/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)/F:m/E:m/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s7;;;;;;;;;;;s5;;;;;;s8s25;s9s26;s10s27;s11s28;s12s29;s13s30;s15s16s26;s17s18s27;s19s20s28;s21s22s29;s23s24s30;s8;s7s33;s9s31;s11s32;s10s36;s12s34;s13s35;d7;d8;d9;d10;d11;d12;d13;s6;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s42;s43;s44;s45;s46;s47;s48;s56;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;9.1962,-4.7321,0;-1,-2,0;1.5,-2.866,0;7.8301,-4.0981,0;2.7321,-3.7321,0;4.2321,-3.5981,0;5.4641,-4.4641,0;10.0622,-5.2321,0;.866,-5.9641,0;-.5,-6.3301,0;10.1962,-2,0;9.8301,-.634,0;3.7321,-.7321,0;2.7321,.2679,0;3.5981,-6.6962,0;2.2321,-7.0622,0;7.5622,-6.8301,0;8.9282,-6.4641,0;0,-1,0;.5,-4.5981,0;8.8301,-2.366,0;2.7321,-1.7321,0;3.2321,-5.3301,0;7.1962,-5.4641,0;0,-2,0;1,-3.7321,0;8.3301,-3.2321,0;2.7321,-2.7321,0;3.7321,-4.4641,0;6.3301,-4.9641,0;0,-5.4641,0;9.3301,-1.5,0;2.7321,-.7321,0;2.7321,-6.1962,0;8.0622,-5.9641,0;-1.5,-2.866,0;9.1962,-3.7321,0;1,-2,0;1.866,-4.2321,0;6.8301,-4.0981,0;3.7321,-2.7321,0;4.5981,-4.9641,0;8.3301,-5.2321,0;-1.5,-1.134,0;2.5,-2.866,0;8.3301,-4.9641,0;3.5981,-4.2321,0;5.2321,-3.5981,0;5.4641,-3.4641,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;9.8122,-5.6651,0;10.3122,-4.799,0;10.4952,-5.4821,0;.616,-6.3971,0;1.116,-5.5311,0;1.299,-6.2141,0;-.067,-6.5801,0;-.933,-6.0801,0;-.75,-6.7631,0;10.4462,-1.567,0;9.9462,-2.433,0;10.6292,-2.25,0;10.2631,-.884,0;9.3971,-.384,0;10.0801,-.201,0;3.7321,-1.2321,0;3.7321,-.2321,0;4.2321,-.7321,0;3.2321,.2679,0;2.2321,.2679,0;2.7321,.7679,0;3.8481,-6.2631,0;3.3481,-7.1292,0;4.0311,-6.9462,0;2.6651,-7.3122,0;1.799,-6.8122,0;1.9821,-7.4952,0;7.1292,-6.5801,0;7.9952,-7.0801,0;7.3122,-7.2631,0;8.6782,-6.8971,0;9.1782,-6.0311,0;9.3612,-6.7141,0;.5,-1,0;-.5,-1,0;.067,-4.3481,0;.933,-4.8481,0;9.2631,-2.616,0;8.3971,-2.116,0;2.2321,-1.7321,0;3.2321,-1.7321,0;3.6651,-5.5801,0;2.799,-5.0801,0;6.9462,-5.8971,0;7.4462,-5.0311,0;0,-2.5,0;.567,-3.4821,0;7.8971,-2.9821,0;2.2321,-2.7321,0;3.299,-4.2141,0;6.0801,-5.3971,0;-.433,-5.2141,0;8.8971,-1.25,0;2.2321,-.7321,0;2.299,-5.9462,0;8.3122,-5.5311,0;-1.25,-3.299,0;-2,-2.866,0;9.6292,-3.4821,0;1.25,-1.567,0;1.866,-4.7321,0;6.5801,-3.6651,0;3.9821,-2.299,0;4.5981,-5.4641,0;-.433,3.2604,0;
Duplicates	ChEBI7188_s0;ChEBI188578
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7188_s0.sdf