CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7190_s0 (3250)

Formula C₂₉H₄₇N₅O₆

MW 561.72

InChIKey BYVOPVHMRPAMSI-IGQOUKEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 21

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.98

logP 3.7813

PSA 179.72

MR 154.099

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.31658

PM7_Total_Energy_ev -6903.17502

PM7_Electronic_Energy_ev -75275.02149

PM7_Dipole_Debye 8.55125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.256

PM7_LUMO_Energy_ev -0.166

PM7_COSMO_Area_square_ang 556.54

PM7_COSMO_Volue_cubic_ang 758.54

PM7_Electron_Affinity_ev 0.166

PM7_Ionization_Energy_ev 9.256

PM7_Energy_Gap_ev 9.09

PM7_Global_Hardness_ev 4.545

PM7_Global_Softness_ev 0.22002200220022003

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.13625

PM7_Electrophilicity_ev 2.4415314631463145

OPENEYE_Name (2~{S})-2-acetamido-~{N}-[(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]-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)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@@H](NC(=O)C)CC(C)C)CC(C)C)C

InChI 1/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/f/h31-34H,30H2

InChI_3D 1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/t22-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:15,16,13,14,17,18,12,1,2,3,4,21,20,22,19,28,27,29,7,5,6,23,25,24,26,8,10,9,11,30,31,32,34,33,35,40,36,38,37,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;;;;;;;s5;;;;s8s19;s9s20;s10s21;s11s22;s13s14s20;s15s16s21;s17s18s22;s8;s7s25;s9s23;s11s24;s10s26;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.0981,-6.366,0;-1,-2,0;.866,-3.5,0;1.5981,-6.2321,0;1.7321,-4.7321,0;4.0981,-6.366,0;3.9641,-2.866,0;4.3301,-1.5,0;2.5981,-9.232,0;1.5981,-10.232,0;-1.2679,-5.7321,0;-2.2679,-4.7321,0;0,-1,0;2.5981,-2.5,0;1.5981,-8.232,0;-.2679,-4.7321,0;0,-2,0;1.7321,-3,0;1.5981,-7.2321,0;.7321,-4.7321,0;3.4641,-2,0;1.5981,-9.232,0;-1.2679,-4.7321,0;-1.5,-2.866,0;2.5981,-7.2321,0;0,-3,0;2.2321,-3.866,0;.7321,-5.7321,0;2.5981,-5.5,0;-1.5,-1.134,0;.866,-4.5,0;2.4641,-5.732,0;2.2321,-5.5981,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0981,-5.866,0;4.0981,-6.866,0;4.5981,-6.366,0;4.3971,-2.616,0;3.5311,-3.116,0;4.2141,-3.299,0;4.5801,-1.933,0;4.0801,-1.067,0;4.7631,-1.25,0;2.5981,-8.732,0;2.5981,-9.732,0;3.0981,-9.232,0;2.0981,-10.232,0;1.0981,-10.232,0;1.5981,-10.732,0;-.7679,-5.7321,0;-1.7679,-5.7321,0;-1.2679,-6.2321,0;-2.2679,-5.2321,0;-2.2679,-4.2321,0;-2.7679,-4.7321,0;.5,-1,0;-.5,-1,0;2.8481,-2.933,0;2.3481,-2.067,0;2.0981,-8.232,0;1.0981,-8.232,0;-.2679,-5.2321,0;-.2679,-4.2321,0;.5,-2,0;1.4821,-2.567,0;1.0981,-7.2321,0;.7321,-4.2321,0;3.2141,-1.567,0;1.0981,-9.232,0;-1.2679,-4.2321,0;-1.25,-3.299,0;-2,-2.866,0;2.8481,-7.6651,0;-.433,-3.25,0;2.7321,-3.866,0;.299,-5.9821,0;-.433,3.2604,0;

Duplicates ChEBI7190_s0;ChEBI177633

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.sdf

Formula	C₂₉H₄₇N₅O₆
MW	561.72
InChIKey	BYVOPVHMRPAMSI-IGQOUKEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	21
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.98
logP	3.7813
PSA	179.72
MR	154.099
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.31658
PM7_Total_Energy_ev	-6903.17502
PM7_Electronic_Energy_ev	-75275.02149
PM7_Dipole_Debye	8.55125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.256
PM7_LUMO_Energy_ev	-0.166
PM7_COSMO_Area_square_ang	556.54
PM7_COSMO_Volue_cubic_ang	758.54
PM7_Electron_Affinity_ev	0.166
PM7_Ionization_Energy_ev	9.256
PM7_Energy_Gap_ev	9.09
PM7_Global_Hardness_ev	4.545
PM7_Global_Softness_ev	0.22002200220022003
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.13625
PM7_Electrophilicity_ev	2.4415314631463145
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-[(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]-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)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@@H](NC(=O)C)CC(C)C)CC(C)C)C
InChI	1/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/f/h31-34H,30H2
InChI_3D	1S/C29H47N5O6/c1-16(2)12-23(31-19(7)35)27(38)33-25(14-18(5)6)29(40)34-24(13-17(3)4)28(39)32-22(26(30)37)15-20-8-10-21(36)11-9-20/h8-11,16-18,22-25,36H,12-15H2,1-7H3,(H2,30,37)(H,31,35)(H,32,39)(H,33,38)(H,34,40)/t22-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:15,16,13,14,17,18,12,1,2,3,4,21,20,22,19,28,27,29,7,5,6,23,25,24,26,8,10,9,11,30,31,32,34,33,35,40,36,38,37,39/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;s7;;;;;;;s5;;;;s8s19;s9s20;s10s21;s11s22;s13s14s20;s15s16s21;s17s18s22;s8;s7s25;s9s23;s11s24;s10s26;d7;d8;d9;d10;d11;s6;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s30;s30;s31;s32;s33;s34;s40;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.0981,-6.366,0;-1,-2,0;.866,-3.5,0;1.5981,-6.2321,0;1.7321,-4.7321,0;4.0981,-6.366,0;3.9641,-2.866,0;4.3301,-1.5,0;2.5981,-9.232,0;1.5981,-10.232,0;-1.2679,-5.7321,0;-2.2679,-4.7321,0;0,-1,0;2.5981,-2.5,0;1.5981,-8.232,0;-.2679,-4.7321,0;0,-2,0;1.7321,-3,0;1.5981,-7.2321,0;.7321,-4.7321,0;3.4641,-2,0;1.5981,-9.232,0;-1.2679,-4.7321,0;-1.5,-2.866,0;2.5981,-7.2321,0;0,-3,0;2.2321,-3.866,0;.7321,-5.7321,0;2.5981,-5.5,0;-1.5,-1.134,0;.866,-4.5,0;2.4641,-5.732,0;2.2321,-5.5981,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.0981,-5.866,0;4.0981,-6.866,0;4.5981,-6.366,0;4.3971,-2.616,0;3.5311,-3.116,0;4.2141,-3.299,0;4.5801,-1.933,0;4.0801,-1.067,0;4.7631,-1.25,0;2.5981,-8.732,0;2.5981,-9.732,0;3.0981,-9.232,0;2.0981,-10.232,0;1.0981,-10.232,0;1.5981,-10.732,0;-.7679,-5.7321,0;-1.7679,-5.7321,0;-1.2679,-6.2321,0;-2.2679,-5.2321,0;-2.2679,-4.2321,0;-2.7679,-4.7321,0;.5,-1,0;-.5,-1,0;2.8481,-2.933,0;2.3481,-2.067,0;2.0981,-8.232,0;1.0981,-8.232,0;-.2679,-5.2321,0;-.2679,-4.2321,0;.5,-2,0;1.4821,-2.567,0;1.0981,-7.2321,0;.7321,-4.2321,0;3.2141,-1.567,0;1.0981,-9.232,0;-1.2679,-4.2321,0;-1.25,-3.299,0;-2,-2.866,0;2.8481,-7.6651,0;-.433,-3.25,0;2.7321,-3.866,0;.299,-5.9821,0;-.433,3.2604,0;
Duplicates	ChEBI7190_s0;ChEBI177633
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7190_s0.sdf