CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183812_p0 (98585)

Formula C₂₈H₃₈N₆O₆

MW 554.65

InChIKey YZXGODHVAJPXSG-IGQOUKEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 7

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.67

logP 2.2023

PSA 205.74

MR 147.645

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.27359

PM7_Total_Energy_ev -6843.66284

PM7_Electronic_Energy_ev -74177.03136

PM7_Dipole_Debye 8.00231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 502.71

PM7_COSMO_Volue_cubic_ang 694.75

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 9.132

PM7_Global_Hardness_ev 4.566

PM7_Global_Softness_ev 0.21901007446342532

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.1415

PM7_Electrophilicity_ev 2.6625888085851948

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide

SMILES c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N

Canonical_SMILES O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1

InChI 1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/f/h31-34H,30H2

InChI_3D 1S/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,24,21,20,22,23,28,10,11,12,26,25,27,13,14,15,16,17,30,29,31,32,33,34,40,35,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10;s11;s13;s14;;s15s24;s16s21;s17s20;s18s19s24;s15;s26;s13s23;s16s22;s14s27;s17s25;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-4,5.7425,0;-1.5,4.8764,0;3.5,4.8764,0;-6.5,4.8764,0;1,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-8.5,4.8764,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;2.5,4.8764,0;-7.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,3.8764,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;4,5.7425,0;-6,4.0104,0;1.5,3.1444,0;-12.5104,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-8.5,5.3764,0;-8.5,4.3764,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;2.5,4.3764,0;-7.5,5.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-6.25,6.1755,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;

Duplicates ChEBI183812_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.sdf

Formula	C₂₈H₃₈N₆O₆
MW	554.65
InChIKey	YZXGODHVAJPXSG-IGQOUKEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	7
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.67
logP	2.2023
PSA	205.74
MR	147.645
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.27359
PM7_Total_Energy_ev	-6843.66284
PM7_Electronic_Energy_ev	-74177.03136
PM7_Dipole_Debye	8.00231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	502.71
PM7_COSMO_Volue_cubic_ang	694.75
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	9.132
PM7_Global_Hardness_ev	4.566
PM7_Global_Softness_ev	0.21901007446342532
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.1415
PM7_Electrophilicity_ev	2.6625888085851948
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanamide
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)N
Canonical_SMILES	O=C(CNC(=O)[C@H](Cc1ccc(cc1)O)N)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1
InChI	1/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/f/h31-34H,30H2
InChI_3D	1S/C28H38N6O6/c1-17(2)12-22(26(30)38)34-28(40)23(14-18-6-4-3-5-7-18)33-25(37)16-31-24(36)15-32-27(39)21(29)13-19-8-10-20(35)11-9-19/h3-11,17,21-23,35H,12-16,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)(H,34,40)/t21-,22-,23-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,24,21,20,22,23,28,10,11,12,26,25,27,13,14,15,16,17,30,29,31,32,33,34,40,35,36,37,38,39/E:(1,2)(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;;s10;s11;s13;s14;;s15s24;s16s21;s17s20;s18s19s24;s15;s26;s13s23;s16s22;s14s27;s17s25;d13;d14;d15;d16;d17;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s33;s34;s40;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-9.9975,4.0089,0;-9.9975,5.7439,0;-11.0027,4.0089,0;-11.0027,5.7439,0;0,2.0104,0;-9.5,4.8764,0;-11.5104,4.8764,0;-4,5.7425,0;-1.5,4.8764,0;3.5,4.8764,0;-6.5,4.8764,0;1,4.0104,0;1.5,6.8764,0;2.5,7.8764,0;0,3.0104,0;-8.5,4.8764,0;-5,5.7425,0;-2.5,4.8764,0;2.5,5.8764,0;2.5,4.8764,0;-7.5,4.8764,0;0,4.0104,0;2.5,6.8764,0;4,4.0104,0;-7.5,3.8764,0;-3.5,4.8764,0;-6,5.7425,0;-1,4.0104,0;1.5,4.8764,0;-3.5,6.6085,0;-1,5.7425,0;4,5.7425,0;-6,4.0104,0;1.5,3.1444,0;-12.5104,4.8764,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9.7469,3.5763,0;-9.7469,6.1766,0;-11.2514,3.5752,0;-11.2514,6.1777,0;1.5,6.3764,0;1.5,7.3764,0;1,6.8764,0;2,7.8764,0;3,7.8764,0;2.5,8.3764,0;.5,3.0104,0;-.5,3.0104,0;-8.5,5.3764,0;-8.5,4.3764,0;-5,6.2425,0;-5,5.2425,0;-2.5,5.3764,0;-2.5,4.3764,0;2,5.8764,0;3,5.8764,0;2.5,4.3764,0;-7.5,5.3764,0;0,4.5104,0;3,6.8764,0;3.75,3.5774,0;4.5,4.0104,0;-7.067,3.6264,0;-7.933,3.6264,0;-3.75,4.4434,0;-6.25,6.1755,0;-1.25,3.5774,0;1.25,5.3094,0;-12.7604,4.4434,0;
Duplicates	ChEBI183812_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183812_p0.sdf