CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182089_s0_p0 (97363)

Formula C₁₅H₂₆N₂O₁₀S

MW 426.44

InChIKey OXQONDBZMLPJFL-YULJHFFCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.55

logP -2.6749

PSA 231.18

MR 94.8132

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -446.10756

PM7_Total_Energy_ev -5696.98091

PM7_Electronic_Energy_ev -47182.04978

PM7_Dipole_Debye 2.55624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.286

PM7_COSMO_Area_square_ang 377.48

PM7_COSMO_Volue_cubic_ang 488.71

PM7_Electron_Affinity_ev 0.286

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 2.449244602437609

OPENEYE_Name (2~{R})-5-[[(1~{S})-1-carboxy-2-methylsulfanyl-ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]pentanoic acid

SMILES C(=O)(CCC(C(=O)O)NCC1(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)NC[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)/f/h17,22,24H

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)/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:9,12,10,4,13,11,14,15,5,1,6,7,2,3,8,17,16,24,18,25,26,22,19,23,20,27,21,28/rA:54cCCCCCCCCCCCCCCCNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s25;s26;s27;/rC:3.4841,6.771,0;.5387,5.6203,0;4.8515,9.036,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.1636,10.702,0;2.7156,6.1312,0;1.4725,3.1448,0;1.947,5.4915,0;3.4432,9.1648,0;1.1784,4.8517,0;4.0829,8.3963,0;3.3144,7.7565,0;1.8182,4.0831,0;4.4225,6.4253,0;-.4468,5.4505,0;5.7898,8.6903,0;0,2.0104,0;.8844,6.5586,0;4.6817,10.0215,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.8034,9.9334,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.7794,10.3821,0;2.5479,11.0218,0;1.8438,11.0862,0;2.3957,6.5155,0;3.0355,5.747,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6271,5.8758,0;2.2669,5.1072,0;3.0589,8.8449,0;3.8275,9.4847,0;.7942,4.5318,0;4.4028,8.012,0;2.8452,7.9293,0;2.311,4.168,0;.5645,6.9429,0;5.066,10.3414,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;

Duplicates ChEBI182089_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.sdf

Formula	C₁₅H₂₆N₂O₁₀S
MW	426.44
InChIKey	OXQONDBZMLPJFL-YULJHFFCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.55
logP	-2.6749
PSA	231.18
MR	94.8132
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-446.10756
PM7_Total_Energy_ev	-5696.98091
PM7_Electronic_Energy_ev	-47182.04978
PM7_Dipole_Debye	2.55624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.286
PM7_COSMO_Area_square_ang	377.48
PM7_COSMO_Volue_cubic_ang	488.71
PM7_Electron_Affinity_ev	0.286
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	2.449244602437609
OPENEYE_Name	(2~{R})-5-[[(1~{S})-1-carboxy-2-methylsulfanyl-ethyl]amino]-5-oxo-2-[[(2~{S},3~{S},4~{S},5~{S})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methylamino]pentanoic acid
SMILES	C(=O)(CCC(C(=O)O)NCC1(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)NC[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)/f/h17,22,24H
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)/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:9,12,10,4,13,11,14,15,5,1,6,7,2,3,8,17,16,24,18,25,26,22,19,23,20,27,21,28/rA:54cCCCCCCCCCCCCCCCNNOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;s23;s24;s25;s26;s27;/rC:3.4841,6.771,0;.5387,5.6203,0;4.8515,9.036,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.1636,10.702,0;2.7156,6.1312,0;1.4725,3.1448,0;1.947,5.4915,0;3.4432,9.1648,0;1.1784,4.8517,0;4.0829,8.3963,0;3.3144,7.7565,0;1.8182,4.0831,0;4.4225,6.4253,0;-.4468,5.4505,0;5.7898,8.6903,0;0,2.0104,0;.8844,6.5586,0;4.6817,10.0215,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;2.8034,9.9334,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.7794,10.3821,0;2.5479,11.0218,0;1.8438,11.0862,0;2.3957,6.5155,0;3.0355,5.747,0;1.0033,3.3177,0;1.9417,2.9719,0;1.6271,5.8758,0;2.2669,5.1072,0;3.0589,8.8449,0;3.8275,9.4847,0;.7942,4.5318,0;4.4028,8.012,0;2.8452,7.9293,0;2.311,4.168,0;.5645,6.9429,0;5.066,10.3414,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;
Duplicates	ChEBI182089_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182089_s0_p0.sdf