CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182920_s0_p7 (97834)

Formula C₁₅H₂₂N₂O₆

MW 326.35

InChIKey SYGQXRLXOOXDRP-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.7

logP -1.7757

PSA 151.57

MR 80.5192

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.77197

PM7_Total_Energy_ev -4281.71903

PM7_Electronic_Energy_ev -33661.04482

PM7_Dipole_Debye 13.82577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.988

PM7_LUMO_Energy_ev -0.771

PM7_COSMO_Area_square_ang 308.24

PM7_COSMO_Volue_cubic_ang 386.79

PM7_Electron_Affinity_ev 0.771

PM7_Ionization_Energy_ev 7.988

PM7_Energy_Gap_ev 7.217

PM7_Global_Hardness_ev 3.6085

PM7_Global_Softness_ev 0.2771234585007621

PM7_Chemical_Potential_ev -4.3795

PM7_Electronigativity_ev 4.3795

PM7_Back_Donation_Energy_ev -0.902125

PM7_Electrophilicity_ev 2.6576167728973257

OPENEYE_Name (2~{R},4~{S})-4-azaniumyl-2-hydroxy-5-[[(1~{S},2~{S})-2-hydroxy-1-methyl-2-[(1~{R},6~{S})-2-oxo-1-bicyclo[4.1.0]hept-3-enyl]ethyl]amino]-5-oxo-pentanoate

SMILES C1=CCC2CC2(C1=O)C(C(C)NC(=O)C(CC(C(=O)[O-])O)[NH3+])O

Canonical_SMILES C[C@@H]([C@H]([C@]12C[C@@H]2CC=CC1=O)O)NC(=O)[C@H](C[C@H](C(=O)O)O)[NH3+]

InChI 1/C15H22N2O6/c1-7(17-13(21)9(16)5-10(18)14(22)23)12(20)15-6-8(15)3-2-4-11(15)19/h2,4,7-10,12,18,20H,3,5-6,16H2,1H3,(H,17,21)(H,22,23)/f/h16-17H

InChI_3D 1S/C15H22N2O6/c1-7(17-13(21)9(16)5-10(18)14(22)23)12(20)15-6-8(15)3-2-4-11(15)19/h2,4,7-10,12,18,20H,3,5-6,16H2,1H3,(H,17,21)(H,22,23)/p+1/t7-,8-,9-,10+,12+,15-/m0/s1

AuxInfo 1/1/N:10,2,6,1,11,7,15,8,12,13,3,14,4,5,9,16,17,22,18,23,19,20,21/E:(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+NOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s6s7;s3s7s8;;;s4s11;s5s11;s9;s10s14;s12;s4s15;d3;d4;d5;s5;s13;s14;s1;s2;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s22;s23;s16;/rC:;0,1.0052,0;.8675,-.4975,0;2.2455,-3.8771,0;2.8808,-6.9749,0;.8675,1.5129,0;2.6018,.5048,0;1.735,1.0052,0;1.735,.0043,0;3.6113,-3.2425,0;1.8801,-5.2432,0;1.3797,-4.3774,0;2.3804,-6.1091,0;2.6106,-1.5109,0;3.1109,-2.3767,0;.8794,-3.5116,0;2.2451,-2.8771,0;.8693,-1.4975,0;3.1118,-4.3767,0;2.3811,-7.8411,0;3.8808,-6.9745,0;1.5146,-6.6094,0;3.4764,-1.0105,0;-.4326,-.2506,0;-.4337,1.2539,0;.5454,1.8953,0;1.1896,1.8953,0;2.9232,.8878,0;2.9232,.1218,0;1.9863,1.4375,0;4.0442,-2.9924,0;3.1784,-3.4927,0;3.8615,-3.6754,0;2.313,-4.9931,0;1.4471,-5.4934,0;.9468,-4.6276,0;2.8133,-5.8589,0;2.1777,-1.7611,0;3.5439,-2.1265,0;.4464,-3.7618,0;1.3123,-3.2614,0;1.812,-2.6272,0;1.5148,-7.1094,0;3.9095,-1.2604,0;.6292,-3.0787,0;

Duplicates ChEBI182920_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.sdf

Formula	C₁₅H₂₂N₂O₆
MW	326.35
InChIKey	SYGQXRLXOOXDRP-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.7
logP	-1.7757
PSA	151.57
MR	80.5192
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.77197
PM7_Total_Energy_ev	-4281.71903
PM7_Electronic_Energy_ev	-33661.04482
PM7_Dipole_Debye	13.82577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.988
PM7_LUMO_Energy_ev	-0.771
PM7_COSMO_Area_square_ang	308.24
PM7_COSMO_Volue_cubic_ang	386.79
PM7_Electron_Affinity_ev	0.771
PM7_Ionization_Energy_ev	7.988
PM7_Energy_Gap_ev	7.217
PM7_Global_Hardness_ev	3.6085
PM7_Global_Softness_ev	0.2771234585007621
PM7_Chemical_Potential_ev	-4.3795
PM7_Electronigativity_ev	4.3795
PM7_Back_Donation_Energy_ev	-0.902125
PM7_Electrophilicity_ev	2.6576167728973257
OPENEYE_Name	(2~{R},4~{S})-4-azaniumyl-2-hydroxy-5-[[(1~{S},2~{S})-2-hydroxy-1-methyl-2-[(1~{R},6~{S})-2-oxo-1-bicyclo[4.1.0]hept-3-enyl]ethyl]amino]-5-oxo-pentanoate
SMILES	C1=CCC2CC2(C1=O)C(C(C)NC(=O)C(CC(C(=O)[O-])O)[NH3+])O
Canonical_SMILES	C[C@@H]([C@H]([C@]12C[C@@H]2CC=CC1=O)O)NC(=O)[C@H](C[C@H](C(=O)O)O)[NH3+]
InChI	1/C15H22N2O6/c1-7(17-13(21)9(16)5-10(18)14(22)23)12(20)15-6-8(15)3-2-4-11(15)19/h2,4,7-10,12,18,20H,3,5-6,16H2,1H3,(H,17,21)(H,22,23)/f/h16-17H
InChI_3D	1S/C15H22N2O6/c1-7(17-13(21)9(16)5-10(18)14(22)23)12(20)15-6-8(15)3-2-4-11(15)19/h2,4,7-10,12,18,20H,3,5-6,16H2,1H3,(H,17,21)(H,22,23)/p+1/t7-,8-,9-,10+,12+,15-/m0/s1
AuxInfo	1/1/N:10,2,6,1,11,7,15,8,12,13,3,14,4,5,9,16,17,22,18,23,19,20,21/E:(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+NOOOO-OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;;s6s7;s3s7s8;;;s4s11;s5s11;s9;s10s14;s12;s4s15;d3;d4;d5;s5;s13;s14;s1;s2;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s22;s23;s16;/rC:;0,1.0052,0;.8675,-.4975,0;2.2455,-3.8771,0;2.8808,-6.9749,0;.8675,1.5129,0;2.6018,.5048,0;1.735,1.0052,0;1.735,.0043,0;3.6113,-3.2425,0;1.8801,-5.2432,0;1.3797,-4.3774,0;2.3804,-6.1091,0;2.6106,-1.5109,0;3.1109,-2.3767,0;.8794,-3.5116,0;2.2451,-2.8771,0;.8693,-1.4975,0;3.1118,-4.3767,0;2.3811,-7.8411,0;3.8808,-6.9745,0;1.5146,-6.6094,0;3.4764,-1.0105,0;-.4326,-.2506,0;-.4337,1.2539,0;.5454,1.8953,0;1.1896,1.8953,0;2.9232,.8878,0;2.9232,.1218,0;1.9863,1.4375,0;4.0442,-2.9924,0;3.1784,-3.4927,0;3.8615,-3.6754,0;2.313,-4.9931,0;1.4471,-5.4934,0;.9468,-4.6276,0;2.8133,-5.8589,0;2.1777,-1.7611,0;3.5439,-2.1265,0;.4464,-3.7618,0;1.3123,-3.2614,0;1.812,-2.6272,0;1.5148,-7.1094,0;3.9095,-1.2604,0;.6292,-3.0787,0;
Duplicates	ChEBI182920_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p7.sdf