CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193914_s0_p7 (107252)

Formula C₂₉H₃₆N₃O₈S

MW 586.68

InChIKey JREFNQRRGWDQIT-RAHBRHFUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.25

logP 1.7466

PSA 223.04

MR 155.272

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.9782

PM7_Total_Energy_ev -7148.62483

PM7_Electronic_Energy_ev -74162.39724

PM7_Dipole_Debye 21.54904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.725

PM7_LUMO_Energy_ev 1.748

PM7_COSMO_Area_square_ang 512.78

PM7_COSMO_Volue_cubic_ang 713.32

PM7_Electron_Affinity_ev -1.748

PM7_Ionization_Energy_ev 5.725

PM7_Energy_Gap_ev 7.473

PM7_Global_Hardness_ev 3.7365

PM7_Global_Softness_ev 0.26763013515321826

PM7_Chemical_Potential_ev -1.9885

PM7_Electronigativity_ev 1.9885

PM7_Back_Donation_Energy_ev -0.934125

PM7_Electrophilicity_ev 0.5291224742405994

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

SMILES c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

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)[NH3+]

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)/p-1/fC29H36N3O8S/h30-32H/q-1

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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s30;/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;-5.8301,3.9123,0;-4.5981,3.0463,0;-5.0981,.4482,0;-7.9282,6.2783,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-6.6962,4.4123,0;-4.5981,1.3142,0;-1.7321,6.0104,0;-7.5622,4.9123,0;-3.5981,4.7783,0;-3.4641,7.0104,0;-4.0981,3.9123,0;-8.4282,5.4123,0;-2.5981,6.5104,0;-9.2942,5.9123,0;-4.0981,2.1803,0;-4.9641,4.4123,0;.866,5.5104,0;-5.8301,2.9123,0;-5.5981,3.0463,0;-6.0981,.4482,0;-6.9282,6.2783,0;-4.5981,-.4178,0;-8.4282,7.1444,0;-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;-6.9462,3.9793,0;-6.4462,4.8453,0;-5.0311,1.5642,0;-4.1651,1.0642,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-7.8122,4.4793,0;-7.3122,5.3453,0;-4.0311,5.0283,0;-3.1651,4.5283,0;-3.7141,6.5774,0;-3.6651,3.6623,0;-8.6782,4.9793,0;-2.3481,6.9434,0;-9.5442,5.4793,0;-9.0442,6.3453,0;-3.5981,2.1803,0;-4.9641,4.9123,0;-2.4641,7.8764,0;-9.7272,6.1623,0;

Duplicates ChEBI193914_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₈S
MW	586.68
InChIKey	JREFNQRRGWDQIT-RAHBRHFUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.25
logP	1.7466
PSA	223.04
MR	155.272
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.9782
PM7_Total_Energy_ev	-7148.62483
PM7_Electronic_Energy_ev	-74162.39724
PM7_Dipole_Debye	21.54904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.725
PM7_LUMO_Energy_ev	1.748
PM7_COSMO_Area_square_ang	512.78
PM7_COSMO_Volue_cubic_ang	713.32
PM7_Electron_Affinity_ev	-1.748
PM7_Ionization_Energy_ev	5.725
PM7_Energy_Gap_ev	7.473
PM7_Global_Hardness_ev	3.7365
PM7_Global_Softness_ev	0.26763013515321826
PM7_Chemical_Potential_ev	-1.9885
PM7_Electronigativity_ev	1.9885
PM7_Back_Donation_Energy_ev	-0.934125
PM7_Electrophilicity_ev	0.5291224742405994
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-[(~{S})-hydroxy(phenyl)methyl]-4-oxo-6-phenyl-hexyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CCC(=O)CCC(C(c2ccccc2)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
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)[NH3+]
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)/p-1/fC29H36N3O8S/h30-32H/q-1
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)/p+1/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:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;s30;/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;-5.8301,3.9123,0;-4.5981,3.0463,0;-5.0981,.4482,0;-7.9282,6.2783,0;0,3.0104,0;0,4.0104,0;-.866,5.5104,0;-6.6962,4.4123,0;-4.5981,1.3142,0;-1.7321,6.0104,0;-7.5622,4.9123,0;-3.5981,4.7783,0;-3.4641,7.0104,0;-4.0981,3.9123,0;-8.4282,5.4123,0;-2.5981,6.5104,0;-9.2942,5.9123,0;-4.0981,2.1803,0;-4.9641,4.4123,0;.866,5.5104,0;-5.8301,2.9123,0;-5.5981,3.0463,0;-6.0981,.4482,0;-6.9282,6.2783,0;-4.5981,-.4178,0;-8.4282,7.1444,0;-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;-6.9462,3.9793,0;-6.4462,4.8453,0;-5.0311,1.5642,0;-4.1651,1.0642,0;-1.9821,5.5774,0;-1.4821,6.4434,0;-7.8122,4.4793,0;-7.3122,5.3453,0;-4.0311,5.0283,0;-3.1651,4.5283,0;-3.7141,6.5774,0;-3.6651,3.6623,0;-8.6782,4.9793,0;-2.3481,6.9434,0;-9.5442,5.4793,0;-9.0442,6.3453,0;-3.5981,2.1803,0;-4.9641,4.9123,0;-2.4641,7.8764,0;-9.7272,6.1623,0;
Duplicates	ChEBI193914_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193914_s0_p7.sdf