CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6415_p7 (2814)

Formula C₂₁H₃₃N₃O₅

MW 407.51

InChIKey UCNNZELZXFXXJQ-JKZKCNJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 63

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 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP 1.4734

PSA 143.37

MR 112.469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.41115

PM7_Total_Energy_ev -5059.98963

PM7_Electronic_Energy_ev -47276.56688

PM7_Dipole_Debye 30.07571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.448

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 404.6

PM7_COSMO_Volue_cubic_ang 534.16

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 7.448

PM7_Energy_Gap_ev 6.318

PM7_Global_Hardness_ev 3.159

PM7_Global_Softness_ev 0.31655587211142766

PM7_Chemical_Potential_ev -4.289

PM7_Electronigativity_ev 4.289

PM7_Back_Donation_Energy_ev -0.78975

PM7_Electrophilicity_ev 2.911605096549541

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

SMILES c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)[NH3+])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)[NH3+])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/h22-24H

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)/p+1/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:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;1.5,-2.866,0;-1,-2,0;5.366,-6.366,0;6.366,-5.366,0;4.5,-1.866,0;5.5,-2.866,0;0,-1,0;4.366,-5.366,0;3.5,-2.866,0;3.366,-5.366,0;2.5,-2.866,0;0,-2,0;5.366,-5.366,0;4.5,-2.866,0;2.366,-5.366,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;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;4.866,-6.366,0;5.866,-6.366,0;5.366,-6.866,0;6.366,-5.866,0;6.366,-4.866,0;6.866,-5.366,0;4,-1.866,0;5,-1.866,0;4.5,-1.366,0;5.5,-2.366,0;5.5,-3.366,0;6,-2.866,0;-.5,-1,0;.5,-1,0;4.366,-5.866,0;4.366,-4.866,0;3.5,-2.366,0;3.5,-3.366,0;3.366,-5.866,0;2.5,-2.366,0;0,-2.5,0;5.366,-4.866,0;4.5,-3.366,0;2.366,-5.866,0;2.366,-4.866,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;1.866,-5.366,0;

Duplicates ChEBI6415_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.sdf

Formula	C₂₁H₃₃N₃O₅
MW	407.51
InChIKey	UCNNZELZXFXXJQ-JKZKCNJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	63
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	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	1.4734
PSA	143.37
MR	112.469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.41115
PM7_Total_Energy_ev	-5059.98963
PM7_Electronic_Energy_ev	-47276.56688
PM7_Dipole_Debye	30.07571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.448
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	404.6
PM7_COSMO_Volue_cubic_ang	534.16
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	7.448
PM7_Energy_Gap_ev	6.318
PM7_Global_Hardness_ev	3.159
PM7_Global_Softness_ev	0.31655587211142766
PM7_Chemical_Potential_ev	-4.289
PM7_Electronigativity_ev	4.289
PM7_Back_Donation_Energy_ev	-0.78975
PM7_Electrophilicity_ev	2.911605096549541
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)[NH3+])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)[NH3+])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/h22-24H
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)/p+1/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:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCN+NNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;3.366,-4.366,0;1.5,-2.866,0;-1,-2,0;5.366,-6.366,0;6.366,-5.366,0;4.5,-1.866,0;5.5,-2.866,0;0,-1,0;4.366,-5.366,0;3.5,-2.866,0;3.366,-5.366,0;2.5,-2.866,0;0,-2,0;5.366,-5.366,0;4.5,-2.866,0;2.366,-5.366,0;2.5,-3.866,0;1,-2,0;4.2321,-3.866,0;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;4.866,-6.366,0;5.866,-6.366,0;5.366,-6.866,0;6.366,-5.866,0;6.366,-4.866,0;6.866,-5.366,0;4,-1.866,0;5,-1.866,0;4.5,-1.366,0;5.5,-2.366,0;5.5,-3.366,0;6,-2.866,0;-.5,-1,0;.5,-1,0;4.366,-5.866,0;4.366,-4.866,0;3.5,-2.366,0;3.5,-3.366,0;3.366,-5.866,0;2.5,-2.366,0;0,-2.5,0;5.366,-4.866,0;4.5,-3.366,0;2.366,-5.866,0;2.366,-4.866,0;2.067,-4.116,0;1.25,-1.567,0;-.433,3.2604,0;1.866,-5.366,0;
Duplicates	ChEBI6415_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6415_p7.sdf