CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182979_s0_p7 (97869)

Formula C₁₉H₂₇N₄O₁₁

MW 487.44

InChIKey XSXVLWBWIPKUSN-RITCIQQLNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 0

Number_Bonds 64

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 8

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 15

Lipinski_Violations 1

XLogP3 0

XLogP -6.49

logP -1.8311

PSA 264.14

MR 113.504

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -503.17294

PM7_Total_Energy_ev -6694.48436

PM7_Electronic_Energy_ev -60988.45764

PM7_Dipole_Debye 17.41309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.472

PM7_LUMO_Energy_ev 6.933

PM7_COSMO_Area_square_ang 425.67

PM7_COSMO_Volue_cubic_ang 563.39

PM7_Electron_Affinity_ev -6.933

PM7_Ionization_Energy_ev 0.472

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev 3.2305

PM7_Electronigativity_ev -3.2305

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 1.4093356178257934

OPENEYE_Name (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxylato-butanoyl]amino]butanedioate

SMILES C(=O)(C(CC(=O)[O-])[NH3+])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)[NH3+])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)/p-3/fC19H27N4O11/h20-23H/q-3

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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.232,6.3301,0;1.2321,-1.866,0;-6.0622,5.2321,0;-4.8301,3.366,0;2.2321,1.5981,0;2.5981,.232,0;-.732,5.4641,0;.366,-1.366,0;-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;-1.366,-.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;.768,6.3301,0;1.2321,-2.866,0;-6.9282,4.7321,0;-4.3301,2.5,0;-.732,7.1962,0;2.0981,-1.366,0;-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;.116,-1.799,0;.616,-.933,0;-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;-.75,-1.299,0;.25,2.1651,0;-1.9821,3.299,0;-4.0801,4.6651,0;1.4821,.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-3.4641,3.2321,0;-1.799,-.116,0;

Duplicates ChEBI182979_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.sdf

Formula	C₁₉H₂₇N₄O₁₁
MW	487.44
InChIKey	XSXVLWBWIPKUSN-RITCIQQLNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	0
Number_Bonds	64
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	8
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	15
Lipinski_Violations	1
XLogP3	0
XLogP	-6.49
logP	-1.8311
PSA	264.14
MR	113.504
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-503.17294
PM7_Total_Energy_ev	-6694.48436
PM7_Electronic_Energy_ev	-60988.45764
PM7_Dipole_Debye	17.41309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.472
PM7_LUMO_Energy_ev	6.933
PM7_COSMO_Area_square_ang	425.67
PM7_COSMO_Volue_cubic_ang	563.39
PM7_Electron_Affinity_ev	-6.933
PM7_Ionization_Energy_ev	0.472
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	3.2305
PM7_Electronigativity_ev	-3.2305
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	1.4093356178257934
OPENEYE_Name	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azaniumyl-3-carboxylato-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-carboxylato-butanoyl]amino]butanedioate
SMILES	C(=O)(C(CC(=O)[O-])[NH3+])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)[NH3+])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)/p-3/fC19H27N4O11/h20-23H/q-3
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)/p+1/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:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOO-O-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.232,6.3301,0;1.2321,-1.866,0;-6.0622,5.2321,0;-4.8301,3.366,0;2.2321,1.5981,0;2.5981,.232,0;-.732,5.4641,0;.366,-1.366,0;-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;-1.366,-.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;.768,6.3301,0;1.2321,-2.866,0;-6.9282,4.7321,0;-4.3301,2.5,0;-.732,7.1962,0;2.0981,-1.366,0;-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;.116,-1.799,0;.616,-.933,0;-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;-.75,-1.299,0;.25,2.1651,0;-1.9821,3.299,0;-4.0801,4.6651,0;1.4821,.299,0;-1.616,-.799,0;-1.116,.067,0;-1,.866,0;-.433,3.4821,0;-3.4641,3.2321,0;-1.799,-.116,0;
Duplicates	ChEBI182979_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182979_s0_p7.sdf