CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183827_s0_p7 (98596)

Formula C₁₉H₃₈N₅O₅

MW 416.54

InChIKey LMIQCBIEAHJAMZ-ZGXANESFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.11

logP 0.5015

PSA 164.27

MR 109.888

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.66495

PM7_Total_Energy_ev -5249.29356

PM7_Electronic_Energy_ev -49044.5554

PM7_Dipole_Debye 24.09798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.188

PM7_LUMO_Energy_ev -3.253

PM7_COSMO_Area_square_ang 432.2

PM7_COSMO_Volue_cubic_ang 544.9

PM7_Electron_Affinity_ev 3.253

PM7_Ionization_Energy_ev 11.188

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -7.2205

PM7_Electronigativity_ev 7.2205

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 6.570336515437933

OPENEYE_Name 2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]amino]propanoyl]amino]ethylammonium

SMILES C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)NCC[NH3+])C)C(C)(C)C)CC(C)C)NO

Canonical_SMILES ONC(=O)C[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCC[NH3+])C)CC(C)C

InChI 1/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/p+1/fC19H38N5O5/h20-24H/q+1

InChI_3D 1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/p+1/t12-,13-,15+/m0/s1

AuxInfo 1/1/N:6,7,5,8,9,10,13,14,12,11,18,16,15,1,17,3,2,4,19,20,21,23,22,24,25,27,26,28,29/E:(1,2)(4,5,6)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;;;s13;s2s11s12;s3s5;s4;s6s7s12;s8s9s10s17;s13;s3s14;s2s17;s4s16;s1;d1;d2;d3;d4;s24;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s22;s23;s24;s29;s20;/rC:;-1.866,-1.2321,0;-6.4641,-2.4641,0;-4.2321,-1.5981,0;-5.4641,-.7321,0;-2.5981,1.5,0;-3.9641,1.134,0;-1.634,-3.0981,0;-2,-1.7321,0;-3,-3.4641,0;-.5,-.866,0;-2.2321,.134,0;-8.4641,-.7321,0;-7.9641,-1.5981,0;-1.366,-.366,0;-5.9641,-1.5981,0;-3.366,-2.0981,0;-3.0981,.634,0;-2.5,-2.5981,0;-8.9641,.134,0;-7.4641,-2.4641,0;-2.866,-1.2321,0;-5.0981,-2.0981,0;-.5,.866,0;1,0,0;-1.366,-2.0981,0;-5.9641,-3.3301,0;-4.2321,-.5981,0;0,1.7321,0;-5.0311,-.9821,0;-5.8971,-.4821,0;-5.2141,-.299,0;-2.1651,1.25,0;-3.0311,1.75,0;-2.3481,1.933,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-1.884,-3.5311,0;-1.384,-2.6651,0;-1.201,-3.3481,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.75,-1.299,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.25,-3.8971,0;-.067,-1.116,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-.299,0;-8.8971,-.9821,0;-8.0311,-.4821,0;-8.3971,-1.8481,0;-7.5311,-1.3481,0;-1.116,.067,0;-6.3971,-1.3481,0;-3.616,-2.5311,0;-3.3481,.201,0;-9.3971,-.116,0;-8.5311,.384,0;-7.7141,-2.8971,0;-3.116,-.799,0;-5.0981,-2.5981,0;-1,.866,0;-.25,2.1651,0;-9.2141,.567,0;

Duplicates ChEBI183827_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.sdf

Formula	C₁₉H₃₈N₅O₅
MW	416.54
InChIKey	LMIQCBIEAHJAMZ-ZGXANESFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.11
logP	0.5015
PSA	164.27
MR	109.888
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.66495
PM7_Total_Energy_ev	-5249.29356
PM7_Electronic_Energy_ev	-49044.5554
PM7_Dipole_Debye	24.09798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.188
PM7_LUMO_Energy_ev	-3.253
PM7_COSMO_Area_square_ang	432.2
PM7_COSMO_Volue_cubic_ang	544.9
PM7_Electron_Affinity_ev	3.253
PM7_Ionization_Energy_ev	11.188
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-7.2205
PM7_Electronigativity_ev	7.2205
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	6.570336515437933
OPENEYE_Name	2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]amino]-3,3-dimethyl-butanoyl]amino]propanoyl]amino]ethylammonium
SMILES	C(=O)(CC(C(=O)NC(C(=O)NC(C(=O)NCC[NH3+])C)C(C)(C)C)CC(C)C)NO
Canonical_SMILES	ONC(=O)C[C@@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)NCC[NH3+])C)CC(C)C
InChI	1/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/p+1/fC19H38N5O5/h20-24H/q+1
InChI_3D	1S/C19H37N5O5/c1-11(2)9-13(10-14(25)24-29)17(27)23-15(19(4,5)6)18(28)22-12(3)16(26)21-8-7-20/h11-13,15,29H,7-10,20H2,1-6H3,(H,21,26)(H,22,28)(H,23,27)(H,24,25)/p+1/t12-,13-,15+/m0/s1
AuxInfo	1/1/N:6,7,5,8,9,10,13,14,12,11,18,16,15,1,17,3,2,4,19,20,21,23,22,24,25,27,26,28,29/E:(1,2)(4,5,6)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;;;s13;s2s11s12;s3s5;s4;s6s7s12;s8s9s10s17;s13;s3s14;s2s17;s4s16;s1;d1;d2;d3;d4;s24;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s21;s22;s23;s24;s29;s20;/rC:;-1.866,-1.2321,0;-6.4641,-2.4641,0;-4.2321,-1.5981,0;-5.4641,-.7321,0;-2.5981,1.5,0;-3.9641,1.134,0;-1.634,-3.0981,0;-2,-1.7321,0;-3,-3.4641,0;-.5,-.866,0;-2.2321,.134,0;-8.4641,-.7321,0;-7.9641,-1.5981,0;-1.366,-.366,0;-5.9641,-1.5981,0;-3.366,-2.0981,0;-3.0981,.634,0;-2.5,-2.5981,0;-8.9641,.134,0;-7.4641,-2.4641,0;-2.866,-1.2321,0;-5.0981,-2.0981,0;-.5,.866,0;1,0,0;-1.366,-2.0981,0;-5.9641,-3.3301,0;-4.2321,-.5981,0;0,1.7321,0;-5.0311,-.9821,0;-5.8971,-.4821,0;-5.2141,-.299,0;-2.1651,1.25,0;-3.0311,1.75,0;-2.3481,1.933,0;-3.7141,1.567,0;-4.2141,.701,0;-4.3971,1.384,0;-1.884,-3.5311,0;-1.384,-2.6651,0;-1.201,-3.3481,0;-1.567,-1.9821,0;-2.433,-1.4821,0;-1.75,-1.299,0;-2.567,-3.7141,0;-3.433,-3.2141,0;-3.25,-3.8971,0;-.067,-1.116,0;-.75,-1.299,0;-1.9821,.567,0;-2.4821,-.299,0;-8.8971,-.9821,0;-8.0311,-.4821,0;-8.3971,-1.8481,0;-7.5311,-1.3481,0;-1.116,.067,0;-6.3971,-1.3481,0;-3.616,-2.5311,0;-3.3481,.201,0;-9.3971,-.116,0;-8.5311,.384,0;-7.7141,-2.8971,0;-3.116,-.799,0;-5.0981,-2.5981,0;-1,.866,0;-.25,2.1651,0;-9.2141,.567,0;
Duplicates	ChEBI183827_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183827_s0_p7.sdf