CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193914_s0_p0 (107251)

Formula C₂₉H₃₇N₃O₈S

MW 587.69

InChIKey JREFNQRRGWDQIT-XYQBKLIANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -2.67

logP 3.1637

PSA 221.42

MR 154.014

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.89053

PM7_Total_Energy_ev -7160.77372

PM7_Electronic_Energy_ev -74805.67111

PM7_Dipole_Debye 4.67678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -0.232

PM7_COSMO_Area_square_ang 517.34

PM7_COSMO_Volue_cubic_ang 724.03

PM7_Electron_Affinity_ev 0.232

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 8.551

PM7_Global_Hardness_ev 4.2755

PM7_Global_Softness_ev 0.2338907730090048

PM7_Chemical_Potential_ev -4.5075

PM7_Electronigativity_ev 4.5075

PM7_Back_Donation_Energy_ev -1.068875

PM7_Electrophilicity_ev 2.3760444684832183

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-hydroxy(phenyl)methyl]-4-oxo-6-phenyl-hexyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES O=C(CCc1ccccc1)CC[C@@H]([C@H](c1ccccc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C29H37N3O8S/c30-22(29(39)40)14-16-25(34)32-23(28(38)31-17-26(35)36)18-41-24(27(37)20-9-5-2-6-10-20)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/f/h31-32,35,39H

InChI_3D 1S/C29H37N3O8S/c30-22(29(39)40)14-16-25(34)32-23(28(38)31-17-26(35)36)18-41-24(27(37)20-9-5-2-6-10-20)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/t22-,23-,24+,27+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,34,36,38,40,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)(39,40)/F:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,34,38,36,40,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s18;s13;s14;s16;s20;s21;;s12;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s26;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;5.2066,9.0181,0;6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;4.3361,8.5155,0;5.2036,7.013,0;0,2.0104,0;4.3301,7.5104,0;0,5.0104,0;4.0981,2.1803,0;4.9641,4.4123,0;7.5622,4.9123,0;4.7321,-.9178,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;4.5981,1.3142,0;6.6962,4.4123,0;1.732,6.0104,0;5.0981,.4482,0;3.5981,4.7783,0;3.4641,7.0104,0;4.0981,3.9123,0;5.5981,-.4178,0;2.5981,6.5104,0;6.0981,-1.2838,0;5.8301,3.9123,0;4.5981,3.0463,0;-.866,5.5104,0;3.0981,2.1803,0;4.9641,5.4123,0;7.5622,5.9123,0;4.7321,-1.9178,0;8.4282,4.4123,0;3.866,-.4178,0;2.9641,7.8764,0;3.0981,5.6444,0;0,-.5,0;6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;5.2073,9.5181,0;6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9038,8.7668,0;5.205,6.513,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.116,5.0774,0;.616,5.9434,0;4.1651,1.0642,0;5.0311,1.5642,0;6.4462,4.8453,0;6.9462,3.9793,0;1.982,5.5774,0;1.482,6.4434,0;4.6651,.1982,0;5.5311,.6982,0;4.0311,5.0283,0;3.1651,4.5283,0;3.7141,6.5774,0;3.6651,3.6623,0;6.0311,-.1678,0;2.3481,6.9434,0;5.8481,-1.7168,0;6.5981,-1.2838,0;5.8301,3.4123,0;5.0981,3.0463,0;8.8612,4.6623,0;3.433,-.6678,0;2.4641,7.8764,0;

Duplicates ChEBI193914_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₈S
MW	587.69
InChIKey	JREFNQRRGWDQIT-XYQBKLIANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-2.67
logP	3.1637
PSA	221.42
MR	154.014
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.89053
PM7_Total_Energy_ev	-7160.77372
PM7_Electronic_Energy_ev	-74805.67111
PM7_Dipole_Debye	4.67678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-0.232
PM7_COSMO_Area_square_ang	517.34
PM7_COSMO_Volue_cubic_ang	724.03
PM7_Electron_Affinity_ev	0.232
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	8.551
PM7_Global_Hardness_ev	4.2755
PM7_Global_Softness_ev	0.2338907730090048
PM7_Chemical_Potential_ev	-4.5075
PM7_Electronigativity_ev	4.5075
PM7_Back_Donation_Energy_ev	-1.068875
PM7_Electrophilicity_ev	2.3760444684832183
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-hydroxy(phenyl)methyl]-4-oxo-6-phenyl-hexyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	O=C(CCc1ccccc1)CC[C@@H]([C@H](c1ccccc1)O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C29H37N3O8S/c30-22(29(39)40)14-16-25(34)32-23(28(38)31-17-26(35)36)18-41-24(27(37)20-9-5-2-6-10-20)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/f/h31-32,35,39H
InChI_3D	1S/C29H37N3O8S/c30-22(29(39)40)14-16-25(34)32-23(28(38)31-17-26(35)36)18-41-24(27(37)20-9-5-2-6-10-20)15-13-21(33)12-11-19-7-3-1-4-8-19/h1-10,22-24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/t22-,23-,24+,27+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,34,36,38,40,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)(39,40)/F:1,2,3,4,5,6,7,8,9,10,18,19,20,24,23,21,22,25,11,12,13,28,27,29,14,16,26,15,17,30,31,32,33,34,38,36,40,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s13s18;s13;s14;s16;s20;s21;;s12;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s26;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s38;s39;s40;/rC:;6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;5.2066,9.0181,0;6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;4.3361,8.5155,0;5.2036,7.013,0;0,2.0104,0;4.3301,7.5104,0;0,5.0104,0;4.0981,2.1803,0;4.9641,4.4123,0;7.5622,4.9123,0;4.7321,-.9178,0;0,3.0104,0;0,4.0104,0;.866,5.5104,0;4.5981,1.3142,0;6.6962,4.4123,0;1.732,6.0104,0;5.0981,.4482,0;3.5981,4.7783,0;3.4641,7.0104,0;4.0981,3.9123,0;5.5981,-.4178,0;2.5981,6.5104,0;6.0981,-1.2838,0;5.8301,3.9123,0;4.5981,3.0463,0;-.866,5.5104,0;3.0981,2.1803,0;4.9641,5.4123,0;7.5622,5.9123,0;4.7321,-1.9178,0;8.4282,4.4123,0;3.866,-.4178,0;2.9641,7.8764,0;3.0981,5.6444,0;0,-.5,0;6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;5.2073,9.5181,0;6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9038,8.7668,0;5.205,6.513,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;1.116,5.0774,0;.616,5.9434,0;4.1651,1.0642,0;5.0311,1.5642,0;6.4462,4.8453,0;6.9462,3.9793,0;1.982,5.5774,0;1.482,6.4434,0;4.6651,.1982,0;5.5311,.6982,0;4.0311,5.0283,0;3.1651,4.5283,0;3.7141,6.5774,0;3.6651,3.6623,0;6.0311,-.1678,0;2.3481,6.9434,0;5.8481,-1.7168,0;6.5981,-1.2838,0;5.8301,3.4123,0;5.0981,3.0463,0;8.8612,4.6623,0;3.433,-.6678,0;2.4641,7.8764,0;
Duplicates	ChEBI193914_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p0.sdf