CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7192_s0 (3252)

Formula C₂₃H₃₆N₄O₅

MW 448.56

InChIKey XKHMCCFBVQTJKS-VHQWDMRRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.08

logP 2.8595

PSA 150.62

MR 122.255

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.9175

PM7_Total_Energy_ev -5535.21609

PM7_Electronic_Energy_ev -54303.74227

PM7_Dipole_Debye 7.83278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 434.63

PM7_COSMO_Volue_cubic_ang 581.77

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.066

PM7_Global_Hardness_ev 4.533

PM7_Global_Softness_ev 0.22060445621001545

PM7_Chemical_Potential_ev -4.52

PM7_Electronigativity_ev 4.52

PM7_Back_Donation_Energy_ev -1.13325

PM7_Electrophilicity_ev 2.2535186410765498

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]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)O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C)CC(C)C)C

InChI 1/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/f/h25-27H,24H2

InChI_3D 1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/t18-,19-,20-/m0/s1

AuxInfo 1/1/N:14,15,12,13,11,1,2,3,4,18,17,16,23,22,7,5,6,19,21,20,8,10,9,24,25,26,27,28,32,29,31,30/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;;;;s5;;;s8s16;s9s17;s10s18;s12s13s17;s14s15s18;s8;s7s21;s9s19;s10s20;d7;d8;d9;d10;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.2321,-3.5981,0;1,-2,0;-1.5,-2.866,0;-2.7321,-3.7321,0;-5.2321,-3.5981,0;-.866,-5.9641,0;.5,-6.3301,0;-3.7321,-.7321,0;-2.7321,.2679,0;0,-1,0;-.5,-4.5981,0;-2.7321,-1.7321,0;0,-2,0;-1,-3.7321,0;-2.7321,-2.7321,0;0,-5.4641,0;-2.7321,-.7321,0;1.5,-2.866,0;-3.7321,-2.7321,0;-1,-2,0;-1.866,-4.2321,0;-3.7321,-4.4641,0;1.5,-1.134,0;-2.5,-2.866,0;-3.5981,-4.2321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,-4.0981,0;-5.2321,-3.0981,0;-5.7321,-3.5981,0;-1.116,-5.5311,0;-.616,-6.3971,0;-1.299,-6.2141,0;.067,-6.5801,0;.933,-6.0801,0;.75,-6.7631,0;-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;.5,-1,0;-.5,-1,0;-.933,-4.8481,0;-.067,-4.3481,0;-3.2321,-1.7321,0;-2.2321,-1.7321,0;0,-2.5,0;-.567,-3.4821,0;-2.2321,-2.7321,0;.433,-5.2141,0;-2.2321,-.7321,0;1.25,-3.299,0;2,-2.866,0;-3.9821,-2.299,0;-1.25,-1.567,0;-1.866,-4.7321,0;-.433,3.2604,0;

Duplicates ChEBI7192_s0;ChEBI177823

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.sdf

Formula	C₂₃H₃₆N₄O₅
MW	448.56
InChIKey	XKHMCCFBVQTJKS-VHQWDMRRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.08
logP	2.8595
PSA	150.62
MR	122.255
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.9175
PM7_Total_Energy_ev	-5535.21609
PM7_Electronic_Energy_ev	-54303.74227
PM7_Dipole_Debye	7.83278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	434.63
PM7_COSMO_Volue_cubic_ang	581.77
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.066
PM7_Global_Hardness_ev	4.533
PM7_Global_Softness_ev	0.22060445621001545
PM7_Chemical_Potential_ev	-4.52
PM7_Electronigativity_ev	4.52
PM7_Back_Donation_Energy_ev	-1.13325
PM7_Electrophilicity_ev	2.2535186410765498
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(1~{S})-1-[[(1~{S})-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]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)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)C)CC(C)C)C
InChI	1/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/f/h25-27H,24H2
InChI_3D	1S/C23H36N4O5/c1-13(2)10-19(25-15(5)28)22(31)27-20(11-14(3)4)23(32)26-18(21(24)30)12-16-6-8-17(29)9-7-16/h6-9,13-14,18-20,29H,10-12H2,1-5H3,(H2,24,30)(H,25,28)(H,26,32)(H,27,31)/t18-,19-,20-/m0/s1
AuxInfo	1/1/N:14,15,12,13,11,1,2,3,4,18,17,16,23,22,7,5,6,19,21,20,8,10,9,24,25,26,27,28,32,29,31,30/E:(1,2)(3,4)(6,7)(8,9)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s7;;;;;s5;;;s8s16;s9s17;s10s18;s12s13s17;s14s15s18;s8;s7s21;s9s19;s10s20;d7;d8;d9;d10;s6;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s24;s25;s26;s27;s32;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.2321,-3.5981,0;1,-2,0;-1.5,-2.866,0;-2.7321,-3.7321,0;-5.2321,-3.5981,0;-.866,-5.9641,0;.5,-6.3301,0;-3.7321,-.7321,0;-2.7321,.2679,0;0,-1,0;-.5,-4.5981,0;-2.7321,-1.7321,0;0,-2,0;-1,-3.7321,0;-2.7321,-2.7321,0;0,-5.4641,0;-2.7321,-.7321,0;1.5,-2.866,0;-3.7321,-2.7321,0;-1,-2,0;-1.866,-4.2321,0;-3.7321,-4.4641,0;1.5,-1.134,0;-2.5,-2.866,0;-3.5981,-4.2321,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,-4.0981,0;-5.2321,-3.0981,0;-5.7321,-3.5981,0;-1.116,-5.5311,0;-.616,-6.3971,0;-1.299,-6.2141,0;.067,-6.5801,0;.933,-6.0801,0;.75,-6.7631,0;-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;.5,-1,0;-.5,-1,0;-.933,-4.8481,0;-.067,-4.3481,0;-3.2321,-1.7321,0;-2.2321,-1.7321,0;0,-2.5,0;-.567,-3.4821,0;-2.2321,-2.7321,0;.433,-5.2141,0;-2.2321,-.7321,0;1.25,-3.299,0;2,-2.866,0;-3.9821,-2.299,0;-1.25,-1.567,0;-1.866,-4.7321,0;-.433,3.2604,0;
Duplicates	ChEBI7192_s0;ChEBI177823
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7192_s0.sdf