CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188834_s0 (103118)

Formula C₂₈H₃₇N₃O₆

MW 511.62

InChIKey OSMJFYFZOAVCNP-DXBWVGEPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 1.86

logP 3.4111

PSA 144.83

MR 141.251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.27011

PM7_Total_Energy_ev -6270.82172

PM7_Electronic_Energy_ev -64884.31389

PM7_Dipole_Debye 3.88454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 485.66

PM7_COSMO_Volue_cubic_ang 650.41

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.5318681318681318

OPENEYE_Name (2~{S})-~{N}-[(1~{S})-1-formyl-2-(4-hydroxyphenyl)ethyl]-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methyl-butanamide

SMILES c1cc(ccc1CC(C=O)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)CC(C)C)O

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

InChI 1/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/f/h29-31H

InChI_3D 1S/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/t21-,24-,26-/m0/s1

AuxInfo 1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,23,21,22,13,27,28,9,10,24,11,12,26,14,25,16,15,29,30,31,32,36,37,33,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;s9;s10;s14;s13s21;s15;s16s22;s17s18s23;s19s20s25;s15s24;s14s26;s16s25;d13;d14;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;1.1185,-7.2335,0;1.1185,-5.4985,0;-.8675,1.5027,0;.8675,1.5027,0;.1133,-7.2335,0;.1133,-5.4985,0;;1.616,-6.366,0;0,2.0104,0;-.3944,-6.366,0;-1,-2,0;4.866,-6.2321,0;1.5,-2.866,0;3.366,-4.366,0;6.866,-7.2321,0;7.866,-6.2321,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;3.366,-6.366,0;5.866,-6.2321,0;0,-2,0;2.5,-2.866,0;3.366,-5.366,0;6.866,-6.2321,0;3.5,-2.866,0;1,-2,0;4.366,-5.366,0;2.5,-3.866,0;-1.5,-1.134,0;4.366,-7.0981,0;1,-3.7321,0;4.2321,-3.866,0;0,3.0104,0;-1.3944,-6.366,0;-1.3001,.2469,0;1.3001,.2469,0;1.3692,-7.6662,0;1.3692,-5.0659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1354,-7.6673,0;-.1354,-5.0648,0;-1.25,-2.433,0;6.366,-7.2321,0;7.366,-7.2321,0;6.866,-7.7321,0;7.866,-6.7321,0;7.866,-5.7321,0;8.366,-6.2321,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;3.866,-6.366,0;3.366,-6.866,0;5.866,-5.7321,0;5.866,-6.7321,0;0,-2.5,0;2.5,-2.366,0;2.866,-5.366,0;6.866,-5.7321,0;3.5,-3.366,0;1.25,-1.567,0;4.616,-4.933,0;2.067,-4.116,0;-.433,3.2604,0;-1.6444,-6.799,0;

Duplicates ChEBI188834_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.sdf

Formula	C₂₈H₃₇N₃O₆
MW	511.62
InChIKey	OSMJFYFZOAVCNP-DXBWVGEPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	1.86
logP	3.4111
PSA	144.83
MR	141.251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.27011
PM7_Total_Energy_ev	-6270.82172
PM7_Electronic_Energy_ev	-64884.31389
PM7_Dipole_Debye	3.88454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	485.66
PM7_COSMO_Volue_cubic_ang	650.41
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.5318681318681318
OPENEYE_Name	(2~{S})-~{N}-[(1~{S})-1-formyl-2-(4-hydroxyphenyl)ethyl]-2-[[(2~{S})-3-(4-hydroxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methyl-butanamide
SMILES	c1cc(ccc1CC(C=O)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)CC(C)C)O
Canonical_SMILES	O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)CC(C)C)Cc1ccc(cc1)O
InChI	1/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/f/h29-31H
InChI_3D	1S/C28H37N3O6/c1-17(2)13-25(35)30-24(15-20-7-11-23(34)12-8-20)27(36)31-26(18(3)4)28(37)29-21(16-32)14-19-5-9-22(33)10-6-19/h5-12,16-18,21,24,26,33-34H,13-15H2,1-4H3,(H,29,37)(H,30,35)(H,31,36)/t21-,24-,26-/m0/s1
AuxInfo	1/1/N:17,18,19,20,1,2,3,4,5,6,7,8,23,21,22,13,27,28,9,10,24,11,12,26,14,25,16,15,29,30,31,32,36,37,33,35,34/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;;s9;s10;s14;s13s21;s15;s16s22;s17s18s23;s19s20s25;s15s24;s14s26;s16s25;d13;d14;d15;d16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s37;/rC:-.8675,.4975,0;.8675,.4975,0;1.1185,-7.2335,0;1.1185,-5.4985,0;-.8675,1.5027,0;.8675,1.5027,0;.1133,-7.2335,0;.1133,-5.4985,0;;1.616,-6.366,0;0,2.0104,0;-.3944,-6.366,0;-1,-2,0;4.866,-6.2321,0;1.5,-2.866,0;3.366,-4.366,0;6.866,-7.2321,0;7.866,-6.2321,0;3.5,-1.866,0;4.5,-2.866,0;0,-1,0;3.366,-6.366,0;5.866,-6.2321,0;0,-2,0;2.5,-2.866,0;3.366,-5.366,0;6.866,-6.2321,0;3.5,-2.866,0;1,-2,0;4.366,-5.366,0;2.5,-3.866,0;-1.5,-1.134,0;4.366,-7.0981,0;1,-3.7321,0;4.2321,-3.866,0;0,3.0104,0;-1.3944,-6.366,0;-1.3001,.2469,0;1.3001,.2469,0;1.3692,-7.6662,0;1.3692,-5.0659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.1354,-7.6673,0;-.1354,-5.0648,0;-1.25,-2.433,0;6.366,-7.2321,0;7.366,-7.2321,0;6.866,-7.7321,0;7.866,-6.7321,0;7.866,-5.7321,0;8.366,-6.2321,0;3,-1.866,0;4,-1.866,0;3.5,-1.366,0;4.5,-2.366,0;4.5,-3.366,0;5,-2.866,0;.5,-1,0;-.5,-1,0;3.866,-6.366,0;3.366,-6.866,0;5.866,-5.7321,0;5.866,-6.7321,0;0,-2.5,0;2.5,-2.366,0;2.866,-5.366,0;6.866,-5.7321,0;3.5,-3.366,0;1.25,-1.567,0;4.616,-4.933,0;2.067,-4.116,0;-.433,3.2604,0;-1.6444,-6.799,0;
Duplicates	ChEBI188834_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188834_s0.sdf