CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6415_p0 (2813)

Formula C₂₁H₃₃N₃O₅

MW 407.51

InChIKey UCNNZELZXFXXJQ-AVXPPIFQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 62

Rotat_Bonds 15

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 2.8905

PSA 141.75

MR 111.212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -243.54448

PM7_Total_Energy_ev -5061.9964

PM7_Electronic_Energy_ev -46393.71657

PM7_Dipole_Debye 6.78988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.223

PM7_LUMO_Energy_ev -0.121

PM7_COSMO_Area_square_ang 409.83

PM7_COSMO_Volue_cubic_ang 540.41

PM7_Electron_Affinity_ev 0.121

PM7_Ionization_Energy_ev 9.223

PM7_Energy_Gap_ev 9.102

PM7_Global_Hardness_ev 4.551

PM7_Global_Softness_ev 0.21973192704900021

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.13775

PM7_Electrophilicity_ev 2.398108547571962

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

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

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

InChI 1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/f/h23-24,28H

InChI_3D 1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1

AuxInfo 1/1/N:10,11,12,13,1,2,3,4,15,16,14,20,21,5,6,17,18,19,7,8,9,22,23,24,28,25,26,27,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:10,11,12,13,1,2,3,4,15,16,14,20,21,5,6,17,18,19,7,8,9,22,23,24,28,25,26,29,27/E:(1,2)(3,4)(5,6)(7,8)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s7s15;s8s16;s9s14;s10s11s15;s12s13s16;s17;s7s18;s8s19;d7;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-1.366,0;1.5,-2.866,0;-1,-2,0;4.366,1.634,0;3.366,2.634,0;3.5,-4.866,0;2.5,-5.866,0;0,-1,0;3.366,.634,0;2.5,-3.866,0;3.366,-.366,0;2.5,-2.866,0;0,-2,0;3.366,1.634,0;2.5,-4.866,0;4.366,-.366,0;2.5,-1.866,0;1,-2,0;4.2321,-1.866,0;1,-3.7321,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,1.134,0;4.366,2.134,0;4.866,1.634,0;3.866,2.634,0;2.866,2.634,0;3.366,3.134,0;3.5,-5.366,0;3.5,-4.366,0;4,-4.866,0;2,-5.866,0;3,-5.866,0;2.5,-6.366,0;.5,-1,0;-.5,-1,0;3.866,.634,0;2.866,.634,0;2,-3.866,0;3,-3.866,0;2.866,-.366,0;3,-2.866,0;0,-2.5,0;2.866,1.634,0;2,-4.866,0;4.616,-.799,0;4.616,.067,0;2.067,-1.616,0;1.25,-1.567,0;-.433,3.2604,0;-2,-1.134,0;

Duplicates ChEBI6415_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.sdf

Formula	C₂₁H₃₃N₃O₅
MW	407.51
InChIKey	UCNNZELZXFXXJQ-AVXPPIFQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	62
Rotat_Bonds	15
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	2.8905
PSA	141.75
MR	111.212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-243.54448
PM7_Total_Energy_ev	-5061.9964
PM7_Electronic_Energy_ev	-46393.71657
PM7_Dipole_Debye	6.78988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.223
PM7_LUMO_Energy_ev	-0.121
PM7_COSMO_Area_square_ang	409.83
PM7_COSMO_Volue_cubic_ang	540.41
PM7_Electron_Affinity_ev	0.121
PM7_Ionization_Energy_ev	9.223
PM7_Energy_Gap_ev	9.102
PM7_Global_Hardness_ev	4.551
PM7_Global_Softness_ev	0.21973192704900021
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.13775
PM7_Electrophilicity_ev	2.398108547571962
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)NC(=O)[C@H](CC(C)C)N)C
InChI	1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/f/h23-24,28H
InChI_3D	1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1
AuxInfo	1/1/N:10,11,12,13,1,2,3,4,15,16,14,20,21,5,6,17,18,19,7,8,9,22,23,24,28,25,26,27,29/E:(1,2)(3,4)(5,6)(7,8)(28,29)/F:10,11,12,13,1,2,3,4,15,16,14,20,21,5,6,17,18,19,7,8,9,22,23,24,28,25,26,29,27/E:(1,2)(3,4)(5,6)(7,8)/rA:62cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;;;;s5;;;s7s15;s8s16;s9s14;s10s11s15;s12s13s16;s17;s7s18;s8s19;d7;d8;d9;s6;s9;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s24;s28;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-1.366,0;1.5,-2.866,0;-1,-2,0;4.366,1.634,0;3.366,2.634,0;3.5,-4.866,0;2.5,-5.866,0;0,-1,0;3.366,.634,0;2.5,-3.866,0;3.366,-.366,0;2.5,-2.866,0;0,-2,0;3.366,1.634,0;2.5,-4.866,0;4.366,-.366,0;2.5,-1.866,0;1,-2,0;4.2321,-1.866,0;1,-3.7321,0;-1.5,-2.866,0;0,3.0104,0;-1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.366,1.134,0;4.366,2.134,0;4.866,1.634,0;3.866,2.634,0;2.866,2.634,0;3.366,3.134,0;3.5,-5.366,0;3.5,-4.366,0;4,-4.866,0;2,-5.866,0;3,-5.866,0;2.5,-6.366,0;.5,-1,0;-.5,-1,0;3.866,.634,0;2.866,.634,0;2,-3.866,0;3,-3.866,0;2.866,-.366,0;3,-2.866,0;0,-2.5,0;2.866,1.634,0;2,-4.866,0;4.616,-.799,0;4.616,.067,0;2.067,-1.616,0;1.25,-1.567,0;-.433,3.2604,0;-2,-1.134,0;
Duplicates	ChEBI6415_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p0.sdf