CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6332_p0 (2751)

Formula C₁₂H₁₈N₂O₅

MW 270.28

InChIKey UYDZYCPIQSRXKU-AQCGAFNYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -4.46

logP 0.8053

PSA 129.72

MR 66.4627

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.71838

PM7_Total_Energy_ev -3565.32404

PM7_Electronic_Energy_ev -23150.65788

PM7_Dipole_Debye 4.38593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev 0.231

PM7_COSMO_Area_square_ang 301.25

PM7_COSMO_Volue_cubic_ang 329.99

PM7_Electron_Affinity_ev -0.231

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 10.38

PM7_Global_Hardness_ev 5.19

PM7_Global_Softness_ev 0.1926782273603083

PM7_Chemical_Potential_ev -4.959

PM7_Electronigativity_ev 4.959

PM7_Back_Donation_Energy_ev -1.2975

PM7_Electrophilicity_ev 2.369140751445087

OPENEYE_Name (2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-[(1~{S})-2-methylenecyclopropyl]ethyl]amino]-5-oxo-pentanoic acid

SMILES C1(=C)CC1CC(C(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)N

InChI 1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H

InChI_3D 1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1

AuxInfo 1/1/N:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,19,17,18,16/rA:37cCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s1s6;s3;s7;s8;s4s9;s5s10;s12;s3s11;d3;d4;d5;s4;s5;s2;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s18;s19;/rC:;-.8658,-.5005,0;-2.6599,1.5602,0;-.39,2.9195,0;-5.3537,-.0961,0;1,0,0;.5,.8682,0;-3.3024,.794,0;-.2663,1.5107,0;-3.945,.0277,0;-1.0326,2.1532,0;-4.5875,-.7386,0;-5.23,-1.5049,0;-1.6751,1.3869,0;-3.0023,2.4998,0;.5948,2.7462,0;-6.2933,-.4384,0;-.7324,3.8591,0;-5.1805,.8888,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.6856,1.1152,0;-2.9193,.4727,0;-.5875,1.1276,0;.055,1.8938,0;-4.3281,.3489,0;-3.5618,-.2936,0;-1.4157,2.4745,0;-4.2043,-1.0598,0;-5.7224,-1.4182,0;-5.0588,-1.9747,0;-1.5039,.9172,0;-.4111,4.2422,0;-5.5636,1.21,0;

Duplicates ChEBI6332_p0;ChEBI136292_s0_p0;ChEBI136293_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.sdf

Formula	C₁₂H₁₈N₂O₅
MW	270.28
InChIKey	UYDZYCPIQSRXKU-AQCGAFNYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-4.46
logP	0.8053
PSA	129.72
MR	66.4627
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.71838
PM7_Total_Energy_ev	-3565.32404
PM7_Electronic_Energy_ev	-23150.65788
PM7_Dipole_Debye	4.38593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	0.231
PM7_COSMO_Area_square_ang	301.25
PM7_COSMO_Volue_cubic_ang	329.99
PM7_Electron_Affinity_ev	-0.231
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	10.38
PM7_Global_Hardness_ev	5.19
PM7_Global_Softness_ev	0.1926782273603083
PM7_Chemical_Potential_ev	-4.959
PM7_Electronigativity_ev	4.959
PM7_Back_Donation_Energy_ev	-1.2975
PM7_Electrophilicity_ev	2.369140751445087
OPENEYE_Name	(2~{S})-2-amino-5-[[(1~{S})-1-carboxy-2-[(1~{S})-2-methylenecyclopropyl]ethyl]amino]-5-oxo-pentanoic acid
SMILES	C1(=C)CC1CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)N
InChI	1/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/f/h14,16,18H
InChI_3D	1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1
AuxInfo	1/1/N:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,17,19,16,18/E:(16,17)(18,19)/F:2,10,8,6,9,1,7,12,11,3,5,4,13,14,15,19,17,18,16/rA:37cCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;s1s6;s3;s7;s8;s4s9;s5s10;s12;s3s11;d3;d4;d5;s4;s5;s2;s2;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s18;s19;/rC:;-.8658,-.5005,0;-2.6599,1.5602,0;-.39,2.9195,0;-5.3537,-.0961,0;1,0,0;.5,.8682,0;-3.3024,.794,0;-.2663,1.5107,0;-3.945,.0277,0;-1.0326,2.1532,0;-4.5875,-.7386,0;-5.23,-1.5049,0;-1.6751,1.3869,0;-3.0023,2.4998,0;.5948,2.7462,0;-6.2933,-.4384,0;-.7324,3.8591,0;-5.1805,.8888,0;-.8655,-1.0005,0;-1.2989,-.2507,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.6856,1.1152,0;-2.9193,.4727,0;-.5875,1.1276,0;.055,1.8938,0;-4.3281,.3489,0;-3.5618,-.2936,0;-1.4157,2.4745,0;-4.2043,-1.0598,0;-5.7224,-1.4182,0;-5.0588,-1.9747,0;-1.5039,.9172,0;-.4111,4.2422,0;-5.5636,1.21,0;
Duplicates	ChEBI6332_p0;ChEBI136292_s0_p0;ChEBI136293_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/ChEBI6332_p0.sdf