CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182920_s0_p0 (97833)

Formula C₁₅H₂₂N₂O₆

MW 326.35

InChIKey SYGQXRLXOOXDRP-ONDATJABNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

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 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.84

logP -0.3586

PSA 149.95

MR 79.2615

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.62901

PM7_Total_Energy_ev -4283.48756

PM7_Electronic_Energy_ev -32421.53048

PM7_Dipole_Debye 5.68862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 323.98

PM7_COSMO_Volue_cubic_ang 391.68

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.166

PM7_Electronigativity_ev 5.166

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 3.071772099447514

OPENEYE_Name (2~{R},4~{S})-4-amino-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-pentanoic acid

SMILES C1=CCC2CC2(C1=O)C(C(C)NC(=O)C(CC(C(=O)O)O)N)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)N

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/h17,22H

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)/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:10,2,6,1,11,7,15,8,12,13,3,14,4,5,9,16,17,22,18,23,19,21,20/rA:45cCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;/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;.5139,-4.8778,0;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;1.1295,-3.9445,0;2.8133,-5.8589,0;2.1777,-1.7611,0;3.5439,-2.1265,0;.5141,-5.3778,0;.0808,-4.6279,0;1.812,-2.6272,0;4.1309,-7.4074,0;1.5148,-7.1094,0;3.9095,-1.2604,0;

Duplicates ChEBI182920_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.sdf

Formula	C₁₅H₂₂N₂O₆
MW	326.35
InChIKey	SYGQXRLXOOXDRP-ONDATJABNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
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	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.84
logP	-0.3586
PSA	149.95
MR	79.2615
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.62901
PM7_Total_Energy_ev	-4283.48756
PM7_Electronic_Energy_ev	-32421.53048
PM7_Dipole_Debye	5.68862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	323.98
PM7_COSMO_Volue_cubic_ang	391.68
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.166
PM7_Electronigativity_ev	5.166
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	3.071772099447514
OPENEYE_Name	(2~{R},4~{S})-4-amino-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-pentanoic acid
SMILES	C1=CCC2CC2(C1=O)C(C(C)NC(=O)C(CC(C(=O)O)O)N)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)N
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/h17,22H
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)/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:10,2,6,1,11,7,15,8,12,13,3,14,4,5,9,16,17,22,18,23,19,21,20/rA:45cCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/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;s21;s22;s23;/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;.5139,-4.8778,0;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;1.1295,-3.9445,0;2.8133,-5.8589,0;2.1777,-1.7611,0;3.5439,-2.1265,0;.5141,-5.3778,0;.0808,-4.6279,0;1.812,-2.6272,0;4.1309,-7.4074,0;1.5148,-7.1094,0;3.9095,-1.2604,0;
Duplicates	ChEBI182920_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182920_s0_p0.sdf