CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30270_s0_p7 (8864)

Formula C₁₅H₂₇N₅O₅

MW 357.41

InChIKey LTLYEAJONXGNFG-LVTBRBTFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.55

logP 0.9357

PSA 172.1

MR 91.0277

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.68382

PM7_Total_Energy_ev -4613.79424

PM7_Electronic_Energy_ev -37829.8263

PM7_Dipole_Debye 12.19824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.059

PM7_LUMO_Energy_ev -0.113

PM7_COSMO_Area_square_ang 364.09

PM7_COSMO_Volue_cubic_ang 434.17

PM7_Electron_Affinity_ev 0.113

PM7_Ionization_Energy_ev 9.059

PM7_Energy_Gap_ev 8.946

PM7_Global_Hardness_ev 4.473

PM7_Global_Softness_ev 0.22356360384529397

PM7_Chemical_Potential_ev -4.586

PM7_Electronigativity_ev 4.586

PM7_Back_Donation_Energy_ev -1.11825

PM7_Electrophilicity_ev 2.35092734182875

OPENEYE_Name (2~{S},3~{S})-3-[[(1~{S})-1-[4-[[amino(azaniumylidene)methyl]amino]butylcarbamoyl]-3-methyl-butyl]carbamoyl]oxirane-2-carboxylate

SMILES C(=O)(C1C(O1)C(=O)[O-])NC(C(=O)NCCCCNC(=[NH2+])N)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)NCCCCNC(=[NH2])N)NC(=O)[C@H]1O[C@@H]1C(=O)O)C

InChI 1/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/f/h18-20H,16-17H2

InChI_3D 1S/C15H28N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11,19H,3-7,16-17H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)/t9-,10-,11-/m0/s1

AuxInfo 1/1/N:7,8,9,10,12,13,11,15,14,5,6,3,1,2,4,16,17,19,20,18,23,21,22,25,24/E:(1,2)(16,17)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;s9;;s9;s10;s3s11;s7s8s11;d4;s4;s1s14;s3s12;s4s13;d1;d2;d3;s5s6;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s16;/rC:-.1733,-.9849,0;1.9399,.3413,0;-1.4594,-3.297,0;4.771,-2.8702,0;;1,0,0;-3.0826,-.9806,0;-4.2408,-1.7922,0;1.186,-3.2548,0;2.1255,-2.9124,0;-2.271,-2.1388,0;.2464,-3.5971,0;3.0651,-2.57,0;-1.2862,-2.3121,0;-3.2559,-1.9655,0;4.5977,-3.8551,0;5.7105,-2.5278,0;-1.1129,-1.3272,0;-.6932,-3.9395,0;4.0047,-2.2277,0;.593,-1.6274,0;2.7055,-.302,0;-2.399,-3.6393,0;.5,.8682,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;-2.5902,-1.0673,0;-3.575,-.894,0;-2.996,-.4882,0;-4.1541,-1.2998,0;-4.3274,-2.2847,0;-4.7332,-1.7056,0;1.0148,-2.785,0;1.3572,-3.7245,0;2.2967,-3.3822,0;1.9544,-2.4426,0;-2.1844,-1.6464,0;-2.3577,-2.6312,0;.0752,-3.1273,0;.4176,-4.0669,0;3.2363,-3.0398,0;2.8939,-2.1003,0;-.7937,-2.3987,0;-3.3425,-2.458,0;4.1279,-4.0262,0;6.0937,-2.8491,0;5.7972,-2.0354,0;-1.496,-1.006,0;-.7798,-4.4319,0;4.0913,-1.7352,0;4.9808,-4.1763,0;

Duplicates ChEBI30270_s0_p7;ChEBI192370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.sdf

Formula	C₁₅H₂₇N₅O₅
MW	357.41
InChIKey	LTLYEAJONXGNFG-LVTBRBTFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.55
logP	0.9357
PSA	172.1
MR	91.0277
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.68382
PM7_Total_Energy_ev	-4613.79424
PM7_Electronic_Energy_ev	-37829.8263
PM7_Dipole_Debye	12.19824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.059
PM7_LUMO_Energy_ev	-0.113
PM7_COSMO_Area_square_ang	364.09
PM7_COSMO_Volue_cubic_ang	434.17
PM7_Electron_Affinity_ev	0.113
PM7_Ionization_Energy_ev	9.059
PM7_Energy_Gap_ev	8.946
PM7_Global_Hardness_ev	4.473
PM7_Global_Softness_ev	0.22356360384529397
PM7_Chemical_Potential_ev	-4.586
PM7_Electronigativity_ev	4.586
PM7_Back_Donation_Energy_ev	-1.11825
PM7_Electrophilicity_ev	2.35092734182875
OPENEYE_Name	(2~{S},3~{S})-3-[[(1~{S})-1-[4-[[amino(azaniumylidene)methyl]amino]butylcarbamoyl]-3-methyl-butyl]carbamoyl]oxirane-2-carboxylate
SMILES	C(=O)(C1C(O1)C(=O)[O-])NC(C(=O)NCCCCNC(=[NH2+])N)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)NCCCCNC(=[NH2])N)NC(=O)[C@H]1O[C@@H]1C(=O)O)C
InChI	1/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/f/h18-20H,16-17H2
InChI_3D	1S/C15H28N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11,19H,3-7,16-17H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)/t9-,10-,11-/m0/s1
AuxInfo	1/1/N:7,8,9,10,12,13,11,15,14,5,6,3,1,2,4,16,17,19,20,18,23,21,22,25,24/E:(1,2)(16,17)(23,24)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCN+NNNNOOOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;;;;s9;;s9;s10;s3s11;s7s8s11;d4;s4;s1s14;s3s12;s4s13;d1;d2;d3;s5s6;s2;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s18;s19;s20;s16;/rC:-.1733,-.9849,0;1.9399,.3413,0;-1.4594,-3.297,0;4.771,-2.8702,0;;1,0,0;-3.0826,-.9806,0;-4.2408,-1.7922,0;1.186,-3.2548,0;2.1255,-2.9124,0;-2.271,-2.1388,0;.2464,-3.5971,0;3.0651,-2.57,0;-1.2862,-2.3121,0;-3.2559,-1.9655,0;4.5977,-3.8551,0;5.7105,-2.5278,0;-1.1129,-1.3272,0;-.6932,-3.9395,0;4.0047,-2.2277,0;.593,-1.6274,0;2.7055,-.302,0;-2.399,-3.6393,0;.5,.8682,0;2.1143,1.326,0;-.47,.1707,0;1.0866,-.4924,0;-2.5902,-1.0673,0;-3.575,-.894,0;-2.996,-.4882,0;-4.1541,-1.2998,0;-4.3274,-2.2847,0;-4.7332,-1.7056,0;1.0148,-2.785,0;1.3572,-3.7245,0;2.2967,-3.3822,0;1.9544,-2.4426,0;-2.1844,-1.6464,0;-2.3577,-2.6312,0;.0752,-3.1273,0;.4176,-4.0669,0;3.2363,-3.0398,0;2.8939,-2.1003,0;-.7937,-2.3987,0;-3.3425,-2.458,0;4.1279,-4.0262,0;6.0937,-2.8491,0;5.7972,-2.0354,0;-1.496,-1.006,0;-.7798,-4.4319,0;4.0913,-1.7352,0;4.9808,-4.1763,0;
Duplicates	ChEBI30270_s0_p7;ChEBI192370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30270_s0_p7.sdf