CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182979_s0_p0 (97868)

Formula C₁₉H₃₀N₄O₁₁

MW 490.47

InChIKey XSXVLWBWIPKUSN-KEMXXACTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP -8.99

logP -0.414

PSA 262.52

MR 112.247

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -515.69173

PM7_Total_Energy_ev -6735.2902

PM7_Electronic_Energy_ev -60478.19427

PM7_Dipole_Debye 3.51527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.165

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 456.75

PM7_COSMO_Volue_cubic_ang 574.05

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 10.165

PM7_Energy_Gap_ev 10.067

PM7_Global_Hardness_ev 5.0335

PM7_Global_Softness_ev 0.19866891824774013

PM7_Chemical_Potential_ev -5.1315

PM7_Electronigativity_ev 5.1315

PM7_Back_Donation_Energy_ev -1.258375

PM7_Electrophilicity_ev 2.6157040081454257

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]butanedioic acid

SMILES C(=O)(C(CC(=O)O)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)CCC(=O)O)CC(C)C

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

InChI 1/C19H30N4O11/c1-8(2)5-11(22-16(30)9(20)6-14(26)27)18(32)21-10(3-4-13(24)25)17(31)23-12(19(33)34)7-15(28)29/h8-12H,3-7,20H2,1-2H3,(H,21,32)(H,22,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)/f/h21-24,26,28,33H

InChI_3D 1S/C19H30N4O11/c1-8(2)5-11(22-16(30)9(20)6-14(26)27)18(32)21-10(3-4-13(24)25)17(31)23-12(19(33)34)7-15(28)29/h8-12H,3-7,20H2,1-2H3,(H,21,32)(H,22,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:8,9,13,10,14,11,12,19,15,17,16,18,4,5,6,1,3,2,7,20,22,21,23,27,31,28,32,29,33,24,26,25,30,34/E:(1,2)(24,25)(26,27)(28,29)(33,34)/F:8,9,13,10,14,11,12,19,15,17,16,18,4,5,6,1,3,2,7,20,22,21,23,31,27,32,28,33,29,24,26,25,34,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s6;s10;;s1s11;s2s14;s3s13;s7s12;s8s9s14;s15;s1s16;s2s17;s3s18;d1;d2;d3;d4;d5;d6;d7;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s31;s32;s33;s34;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.232,6.3301,0;-1.5,-2.5981,0;-6.0622,5.2321,0;-4.8301,3.366,0;2.2321,1.5981,0;2.5981,.232,0;-.732,5.4641,0;-1,-1.7321,0;-5.1962,4.7321,0;-1.232,4.5981,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-4.3301,4.2321,0;1.7321,.7321,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-3.4641,3.7321,0;1,0,0;-1.7321,1.7321,0;-2.5981,5.2321,0;-.732,7.1962,0;-2.5,-2.5981,0;-6.9282,4.7321,0;-4.3301,2.5,0;.768,6.3301,0;-1,-3.4641,0;-6.0622,6.2321,0;-5.8301,3.366,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.299,5.2141,0;-1.1651,5.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.4462,4.299,0;-4.9462,5.1651,0;-.799,4.3481,0;-1.6651,4.8481,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;-4.0801,4.6651,0;1.4821,.299,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-3.4641,3.2321,0;1.018,6.7631,0;-1.25,-3.8971,0;-6.4952,6.4821,0;-6.0801,2.933,0;

Duplicates ChEBI182979_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.sdf

Formula	C₁₉H₃₀N₄O₁₁
MW	490.47
InChIKey	XSXVLWBWIPKUSN-KEMXXACTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	-8.99
logP	-0.414
PSA	262.52
MR	112.247
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-515.69173
PM7_Total_Energy_ev	-6735.2902
PM7_Electronic_Energy_ev	-60478.19427
PM7_Dipole_Debye	3.51527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.165
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	456.75
PM7_COSMO_Volue_cubic_ang	574.05
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	10.165
PM7_Energy_Gap_ev	10.067
PM7_Global_Hardness_ev	5.0335
PM7_Global_Softness_ev	0.19866891824774013
PM7_Chemical_Potential_ev	-5.1315
PM7_Electronigativity_ev	5.1315
PM7_Back_Donation_Energy_ev	-1.258375
PM7_Electrophilicity_ev	2.6157040081454257
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-amino-3-carboxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]butanedioic acid
SMILES	C(=O)(C(CC(=O)O)N)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)CCC(=O)O)CC(C)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CC(C)C
InChI	1/C19H30N4O11/c1-8(2)5-11(22-16(30)9(20)6-14(26)27)18(32)21-10(3-4-13(24)25)17(31)23-12(19(33)34)7-15(28)29/h8-12H,3-7,20H2,1-2H3,(H,21,32)(H,22,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)/f/h21-24,26,28,33H
InChI_3D	1S/C19H30N4O11/c1-8(2)5-11(22-16(30)9(20)6-14(26)27)18(32)21-10(3-4-13(24)25)17(31)23-12(19(33)34)7-15(28)29/h8-12H,3-7,20H2,1-2H3,(H,21,32)(H,22,30)(H,23,31)(H,24,25)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:8,9,13,10,14,11,12,19,15,17,16,18,4,5,6,1,3,2,7,20,22,21,23,27,31,28,32,29,33,24,26,25,30,34/E:(1,2)(24,25)(26,27)(28,29)(33,34)/F:8,9,13,10,14,11,12,19,15,17,16,18,4,5,6,1,3,2,7,20,22,21,23,31,27,32,28,33,29,24,26,25,34,30/E:(1,2)/rA:64cCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4;s5;s6;s10;;s1s11;s2s14;s3s13;s7s12;s8s9s14;s15;s1s16;s2s17;s3s18;d1;d2;d3;d4;d5;d6;d7;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s31;s32;s33;s34;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.232,6.3301,0;-1.5,-2.5981,0;-6.0622,5.2321,0;-4.8301,3.366,0;2.2321,1.5981,0;2.5981,.232,0;-.732,5.4641,0;-1,-1.7321,0;-5.1962,4.7321,0;-1.232,4.5981,0;.866,1.2321,0;-.5,-.866,0;0,1.7321,0;-1.7321,3.7321,0;-4.3301,4.2321,0;1.7321,.7321,0;.366,-1.366,0;-.5,.866,0;-.866,3.2321,0;-3.4641,3.7321,0;1,0,0;-1.7321,1.7321,0;-2.5981,5.2321,0;-.732,7.1962,0;-2.5,-2.5981,0;-6.9282,4.7321,0;-4.3301,2.5,0;.768,6.3301,0;-1,-3.4641,0;-6.0622,6.2321,0;-5.8301,3.366,0;1.799,1.8481,0;2.4821,2.0311,0;2.6651,1.3481,0;2.3481,-.201,0;2.8481,.6651,0;3.0311,-.018,0;-.299,5.2141,0;-1.1651,5.7141,0;-1.433,-1.4821,0;-.567,-1.9821,0;-5.4462,4.299,0;-4.9462,5.1651,0;-.799,4.3481,0;-1.6651,4.8481,0;1.116,1.6651,0;.616,.799,0;-.933,-.616,0;.25,2.1651,0;-1.9821,3.299,0;-4.0801,4.6651,0;1.4821,.299,0;.799,-1.116,0;.366,-1.866,0;-1,.866,0;-.433,3.4821,0;-3.4641,3.2321,0;1.018,6.7631,0;-1.25,-3.8971,0;-6.4952,6.4821,0;-6.0801,2.933,0;
Duplicates	ChEBI182979_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p0.sdf