CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182089_s0_p7 (97364)

Formula C₁₅H₂₅N₂O₁₀S

MW 425.43

InChIKey OXQONDBZMLPJFL-JMZIIUFZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 55

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -5.47

logP -4.092

PSA 235.76

MR 96.0709

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -494.65302

PM7_Total_Energy_ev -5685.54969

PM7_Electronic_Energy_ev -47837.7773

PM7_Dipole_Debye 12.59933

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.926

PM7_LUMO_Energy_ev 2.22

PM7_COSMO_Area_square_ang 361.23

PM7_COSMO_Volue_cubic_ang 473.77

PM7_Electron_Affinity_ev -2.22

PM7_Ionization_Energy_ev 5.926

PM7_Energy_Gap_ev 8.146

PM7_Global_Hardness_ev 4.073

PM7_Global_Softness_ev 0.24551927326295114

PM7_Chemical_Potential_ev -1.853

PM7_Electronigativity_ev 1.853

PM7_Back_Donation_Energy_ev -1.01825

PM7_Electrophilicity_ev 0.4215085931745642

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-carboxylato-2-methylsulfanyl-ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O)NC(C(=O)[O-])CSC

Canonical_SMILES CSC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C15H26N2O10S/c1-28-5-8(14(24)25)17-10(19)3-2-7(13(22)23)16-6-15(26)12(21)11(20)9(18)4-27-15/h7-9,11-12,16,18,20-21,26H,2-6H2,1H3,(H,17,19)(H,22,23)(H,24,25)/p-1/fC15H25N2O10S/h16-17H/q-1

InChI_3D 1S/C15H26N2O10S/c1-28-5-8(14(24)25)17-10(19)3-2-7(13(22)23)16-6-15(26)12(21)11(20)9(18)4-27-15/h7-9,11-12,16,18,20-21,26H,2-6H2,1H3,(H,17,19)(H,22,23)(H,24,25)/p+1/t7-,8-,9+,11+,12+,15+/m1/s1

AuxInfo 1/1/N:9,12,10,4,13,11,14,15,5,1,6,7,2,3,8,17,16,24,18,25,26,19,22,20,23,27,21,28/E:(22,23)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCNN+OOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;;s1;s8;s10;;s2s12;s3s13;s1s15;s11s14;d1;d2;d3;s4s8;s2;s3;s5;s6;s7;s8;s9s13;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s25;s26;s27;s17;/rC:3.2011,7.8365,0;1.2256,5.3672,0;4.878,9.8829,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.3473,7.9075,0;2.8554,6.8982,0;1.4725,3.1448,0;2.5096,5.9598,0;5.4706,8.5989,0;2.1639,5.0215,0;4.5323,8.9446,0;4.1866,8.0063,0;1.8182,4.0831,0;2.5613,8.6051,0;1.0558,6.3527,0;4.2382,10.6515,0;0,2.0104,0;.457,4.7274,0;5.8635,10.0527,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;6.4089,8.2532,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;7.1744,7.4383,0;7.5201,8.3766,0;7.8165,7.7346,0;3.3245,6.7253,0;2.3862,7.071,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9788,5.787,0;2.0405,6.1327,0;5.2978,8.1297,0;5.6435,9.0681,0;2.6331,4.8486,0;4.0631,9.1175,0;4.5064,7.622,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;

Duplicates ChEBI182089_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.sdf

Formula	C₁₅H₂₅N₂O₁₀S
MW	425.43
InChIKey	OXQONDBZMLPJFL-JMZIIUFZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	55
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-5.47
logP	-4.092
PSA	235.76
MR	96.0709
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-494.65302
PM7_Total_Energy_ev	-5685.54969
PM7_Electronic_Energy_ev	-47837.7773
PM7_Dipole_Debye	12.59933
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.926
PM7_LUMO_Energy_ev	2.22
PM7_COSMO_Area_square_ang	361.23
PM7_COSMO_Volue_cubic_ang	473.77
PM7_Electron_Affinity_ev	-2.22
PM7_Ionization_Energy_ev	5.926
PM7_Energy_Gap_ev	8.146
PM7_Global_Hardness_ev	4.073
PM7_Global_Softness_ev	0.24551927326295114
PM7_Chemical_Potential_ev	-1.853
PM7_Electronigativity_ev	1.853
PM7_Back_Donation_Energy_ev	-1.01825
PM7_Electrophilicity_ev	0.4215085931745642
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-carboxylato-2-methylsulfanyl-ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylammonio]pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH2+]CC1(C(C(C(CO1)O)O)O)O)NC(C(=O)[O-])CSC
Canonical_SMILES	CSC[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)[NH2+]C[C@]1(O)OC[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C15H26N2O10S/c1-28-5-8(14(24)25)17-10(19)3-2-7(13(22)23)16-6-15(26)12(21)11(20)9(18)4-27-15/h7-9,11-12,16,18,20-21,26H,2-6H2,1H3,(H,17,19)(H,22,23)(H,24,25)/p-1/fC15H25N2O10S/h16-17H/q-1
InChI_3D	1S/C15H26N2O10S/c1-28-5-8(14(24)25)17-10(19)3-2-7(13(22)23)16-6-15(26)12(21)11(20)9(18)4-27-15/h7-9,11-12,16,18,20-21,26H,2-6H2,1H3,(H,17,19)(H,22,23)(H,24,25)/p+1/t7-,8-,9+,11+,12+,15+/m1/s1
AuxInfo	1/1/N:9,12,10,4,13,11,14,15,5,1,6,7,2,3,8,17,16,24,18,25,26,19,22,20,23,27,21,28/E:(22,23)(24,25)/F:m/E:m/rA:53cCCCCCCCCCCCCCCCNN+OOOOO-O-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;;s1;s8;s10;;s2s12;s3s13;s1s15;s11s14;d1;d2;d3;s4s8;s2;s3;s5;s6;s7;s8;s9s13;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s24;s25;s26;s27;s17;/rC:3.2011,7.8365,0;1.2256,5.3672,0;4.878,9.8829,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.3473,7.9075,0;2.8554,6.8982,0;1.4725,3.1448,0;2.5096,5.9598,0;5.4706,8.5989,0;2.1639,5.0215,0;4.5323,8.9446,0;4.1866,8.0063,0;1.8182,4.0831,0;2.5613,8.6051,0;1.0558,6.3527,0;4.2382,10.6515,0;0,2.0104,0;.457,4.7274,0;5.8635,10.0527,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;6.4089,8.2532,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;7.1744,7.4383,0;7.5201,8.3766,0;7.8165,7.7346,0;3.3245,6.7253,0;2.3862,7.071,0;1.0033,3.3177,0;1.9417,2.9719,0;2.9788,5.787,0;2.0405,6.1327,0;5.2978,8.1297,0;5.6435,9.0681,0;2.6331,4.8486,0;4.0631,9.1175,0;4.5064,7.622,0;1.349,4.256,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;2.2874,3.9103,0;
Duplicates	ChEBI182089_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p7.sdf