CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190892_s0_p0 (104777)

Formula C₁₉H₂₇N₃O₉S

MW 473.5

InChIKey LPLOTUHHDCJLRU-HJXKMLFWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -6.22

logP -0.1205

PSA 244.81

MR 113.284

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.933

PM7_Total_Energy_ev -6092.60743

PM7_Electronic_Energy_ev -53650.96055

PM7_Dipole_Debye 6.19111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.174

PM7_COSMO_Area_square_ang 427.05

PM7_COSMO_Volue_cubic_ang 546.48

PM7_Electron_Affinity_ev 0.174

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.572

PM7_Global_Hardness_ev 4.286

PM7_Global_Softness_ev 0.2333177788147457

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.0715

PM7_Electrophilicity_ev 2.3205319645356974

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-2-(2-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(c(c1)C(C(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O

Canonical_SMILES OC[C@H]([C@H](c1ccccc1O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/f/h21-22,26,30H

InChI_3D 1S/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/t11-,12-,14-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,25,28,31,24,26,29,32/E:(26,27)(30,31)/F:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,28,25,31,24,29,26,32/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s5;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s6;s9;s10;s14;s16;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.6219,5.1052,0;1.9777,5.5975,0;3.7156,7.5924,0;-3.7218,4.4804,0;-1.4894,4.6077,0;2.8481,7.095,0;-2.3569,4.1103,0;3.47,2.995,0;1.6076,4.2326,0;1.735,2.0001,0;1.1102,5.1001,0;-3.2244,3.6129,0;2.6025,2.4976,0;-4.0919,3.1154,0;1.9806,6.5975,0;.2427,4.6026,0;-.6189,6.1052,0;2.8422,5.095,0;4.5802,7.0898,0;-4.7218,4.4833,0;0,3.0104,0;3.7186,8.5924,0;-3.2193,5.3449,0;4.3375,3.4925,0;2.2324,1.1326,0;2.1051,3.3651,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7381,5.0415,0;-1.2407,4.174,0;3.0968,6.6612,0;2.5994,7.5287,0;-2.6056,4.544,0;-2.1082,3.6766,0;3.7187,2.5613,0;3.2213,3.4288,0;1.1739,3.9839,0;2.0414,4.4813,0;1.4863,2.4339,0;.8614,5.5338,0;-2.9756,3.1791,0;2.8512,2.0638,0;-4.5241,3.3667,0;-4.0933,2.6154,0;1.5483,6.8488,0;.2412,4.1026,0;-.433,3.2604,0;4.1523,8.8411,0;-3.468,5.7787,0;4.7698,3.2412,0;2.7324,1.1312,0;

Duplicates ChEBI190892_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.sdf

Formula	C₁₉H₂₇N₃O₉S
MW	473.5
InChIKey	LPLOTUHHDCJLRU-HJXKMLFWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-6.22
logP	-0.1205
PSA	244.81
MR	113.284
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.933
PM7_Total_Energy_ev	-6092.60743
PM7_Electronic_Energy_ev	-53650.96055
PM7_Dipole_Debye	6.19111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.174
PM7_COSMO_Area_square_ang	427.05
PM7_COSMO_Volue_cubic_ang	546.48
PM7_Electron_Affinity_ev	0.174
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.572
PM7_Global_Hardness_ev	4.286
PM7_Global_Softness_ev	0.2333177788147457
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.0715
PM7_Electrophilicity_ev	2.3205319645356974
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-1-(hydroxymethyl)-2-(2-hydroxyphenyl)ethyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(c(c1)C(C(CO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O)O
Canonical_SMILES	OC[C@H]([C@H](c1ccccc1O)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/f/h21-22,26,30H
InChI_3D	1S/C19H27N3O9S/c20-11(19(30)31)5-6-15(25)22-12(18(29)21-7-16(26)27)9-32-14(8-23)17(28)10-3-1-2-4-13(10)24/h1-4,11-12,14,17,23-24,28H,5-9,20H2,(H,21,29)(H,22,25)(H,26,27)(H,30,31)/t11-,12-,14-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,25,28,31,24,26,29,32/E:(26,27)(30,31)/F:1,2,3,4,13,11,12,14,15,5,18,17,6,19,7,9,16,8,10,20,21,22,30,27,23,28,25,31,24,29,26,32/rA:59cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s5;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s6;s9;s10;s14;s16;s15s19;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s27;s28;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.6219,5.1052,0;1.9777,5.5975,0;3.7156,7.5924,0;-3.7218,4.4804,0;-1.4894,4.6077,0;2.8481,7.095,0;-2.3569,4.1103,0;3.47,2.995,0;1.6076,4.2326,0;1.735,2.0001,0;1.1102,5.1001,0;-3.2244,3.6129,0;2.6025,2.4976,0;-4.0919,3.1154,0;1.9806,6.5975,0;.2427,4.6026,0;-.6189,6.1052,0;2.8422,5.095,0;4.5802,7.0898,0;-4.7218,4.4833,0;0,3.0104,0;3.7186,8.5924,0;-3.2193,5.3449,0;4.3375,3.4925,0;2.2324,1.1326,0;2.1051,3.3651,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-1.7381,5.0415,0;-1.2407,4.174,0;3.0968,6.6612,0;2.5994,7.5287,0;-2.6056,4.544,0;-2.1082,3.6766,0;3.7187,2.5613,0;3.2213,3.4288,0;1.1739,3.9839,0;2.0414,4.4813,0;1.4863,2.4339,0;.8614,5.5338,0;-2.9756,3.1791,0;2.8512,2.0638,0;-4.5241,3.3667,0;-4.0933,2.6154,0;1.5483,6.8488,0;.2412,4.1026,0;-.433,3.2604,0;4.1523,8.8411,0;-3.468,5.7787,0;4.7698,3.2412,0;2.7324,1.1312,0;
Duplicates	ChEBI190892_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190892_s0_p0.sdf