CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193916_s0_p7 (107256)

Formula C₂₉H₃₆N₃O₈S

MW 586.68

InChIKey DBKSEJHQVJAGIW-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 -0.91

logP 1.2265

PSA 223.04

MR 155.272

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.13338

PM7_Total_Energy_ev -7148.9128

PM7_Electronic_Energy_ev -74212.44992

PM7_Dipole_Debye 15.25416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.3

PM7_LUMO_Energy_ev 1.275

PM7_COSMO_Area_square_ang 522.56

PM7_COSMO_Volue_cubic_ang 709.26

PM7_Electron_Affinity_ev -1.275

PM7_Ionization_Energy_ev 6.3

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -2.5125

PM7_Electronigativity_ev 2.5125

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 0.8333539603960396

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-[(1~{S})-1-hydroxy-3-phenyl-propyl]-2-oxo-4-phenyl-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CS[C@H](C(=O)CCc1ccccc1)[C@H](CCc1ccccc1)O

InChI 1/C29H37N3O8S/c30-21(29(39)40)13-16-25(35)32-22(28(38)31-17-26(36)37)18-41-27(23(33)14-11-19-7-3-1-4-8-19)24(34)15-12-20-9-5-2-6-10-20/h1-10,21-23,27,33H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/p-1/fC29H36N3O8S/h30-32H/q-1

InChI_3D 1S/C29H37N3O8S/c30-21(29(39)40)13-16-25(35)32-22(28(38)31-17-26(36)37)18-41-27(23(33)14-11-19-7-3-1-4-8-19)24(34)15-12-20-9-5-2-6-10-20/h1-10,21-23,27,33H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/p+1/t21-,22-,23+,27+/m1/s1

AuxInfo 1/1/N:2,1,5,6,3,4,9,10,7,8,19,18,24,23,20,21,22,25,12,11,28,27,29,13,14,16,26,15,17,30,31,32,40,33,34,36,38,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(36,37)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s12;s13s18;s14;s16;s19;s21;;s13;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s29;s25s26;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;-.634,9.8405,0;-1.5,7.6085,0;-4.0981,7.1085,0;-3,11.9386,0;0,3.0104,0;3.4641,7.0104,0;0,4.0104,0;-1.134,10.7066,0;-3.2321,7.6085,0;2.5981,6.5104,0;-1.634,11.5726,0;-.134,7.2425,0;.866,5.5104,0;-.634,8.1085,0;-2.134,12.4386,0;1.732,6.0104,0;-2.634,13.3046,0;-2.366,8.1085,0;-1.134,8.9745,0;-.866,5.5104,0;.366,9.8405,0;-1.5,6.6085,0;-4.0981,6.1085,0;-3,10.9386,0;-4.9641,7.6085,0;-3.866,12.4386,0;1.232,6.8764,0;.366,6.3764,0;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;3.2141,7.4434,0;3.7141,6.5774,0;-.5,4.0104,0;.5,4.0104,0;-.701,10.9566,0;-1.567,10.4566,0;-2.9821,7.1755,0;-3.4821,8.0415,0;2.3481,6.9434,0;2.8481,6.0774,0;-1.201,11.8226,0;-2.067,11.3226,0;-.567,6.9925,0;.299,7.4925,0;1.116,5.0774,0;-.201,8.3585,0;-1.701,12.6886,0;1.982,5.5774,0;-2.201,13.5546,0;-3.067,13.0546,0;-2.366,8.6085,0;-1.634,8.9745,0;1.482,7.3094,0;-2.884,13.7376,0;

Duplicates ChEBI193916_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₈S
MW	586.68
InChIKey	DBKSEJHQVJAGIW-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	-0.91
logP	1.2265
PSA	223.04
MR	155.272
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.13338
PM7_Total_Energy_ev	-7148.9128
PM7_Electronic_Energy_ev	-74212.44992
PM7_Dipole_Debye	15.25416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.3
PM7_LUMO_Energy_ev	1.275
PM7_COSMO_Area_square_ang	522.56
PM7_COSMO_Volue_cubic_ang	709.26
PM7_Electron_Affinity_ev	-1.275
PM7_Ionization_Energy_ev	6.3
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-2.5125
PM7_Electronigativity_ev	2.5125
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	0.8333539603960396
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S})-1-[(1~{S})-1-hydroxy-3-phenyl-propyl]-2-oxo-4-phenyl-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)[NH3+])CS[C@H](C(=O)CCc1ccccc1)[C@H](CCc1ccccc1)O
InChI	1/C29H37N3O8S/c30-21(29(39)40)13-16-25(35)32-22(28(38)31-17-26(36)37)18-41-27(23(33)14-11-19-7-3-1-4-8-19)24(34)15-12-20-9-5-2-6-10-20/h1-10,21-23,27,33H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/p-1/fC29H36N3O8S/h30-32H/q-1
InChI_3D	1S/C29H37N3O8S/c30-21(29(39)40)13-16-25(35)32-22(28(38)31-17-26(36)37)18-41-27(23(33)14-11-19-7-3-1-4-8-19)24(34)15-12-20-9-5-2-6-10-20/h1-10,21-23,27,33H,11-18,30H2,(H,31,38)(H,32,35)(H,36,37)(H,39,40)/p+1/t21-,22-,23+,27+/m1/s1
AuxInfo	1/1/N:2,1,5,6,3,4,9,10,7,8,19,18,24,23,20,21,22,25,12,11,28,27,29,13,14,16,26,15,17,30,31,32,40,33,34,36,38,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(36,37)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s12;s13s18;s14;s16;s19;s21;;s13;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s29;s25s26;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;-.634,9.8405,0;-1.5,7.6085,0;-4.0981,7.1085,0;-3,11.9386,0;0,3.0104,0;3.4641,7.0104,0;0,4.0104,0;-1.134,10.7066,0;-3.2321,7.6085,0;2.5981,6.5104,0;-1.634,11.5726,0;-.134,7.2425,0;.866,5.5104,0;-.634,8.1085,0;-2.134,12.4386,0;1.732,6.0104,0;-2.634,13.3046,0;-2.366,8.1085,0;-1.134,8.9745,0;-.866,5.5104,0;.366,9.8405,0;-1.5,6.6085,0;-4.0981,6.1085,0;-3,10.9386,0;-4.9641,7.6085,0;-3.866,12.4386,0;1.232,6.8764,0;.366,6.3764,0;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;3.2141,7.4434,0;3.7141,6.5774,0;-.5,4.0104,0;.5,4.0104,0;-.701,10.9566,0;-1.567,10.4566,0;-2.9821,7.1755,0;-3.4821,8.0415,0;2.3481,6.9434,0;2.8481,6.0774,0;-1.201,11.8226,0;-2.067,11.3226,0;-.567,6.9925,0;.299,7.4925,0;1.116,5.0774,0;-.201,8.3585,0;-1.701,12.6886,0;1.982,5.5774,0;-2.201,13.5546,0;-3.067,13.0546,0;-2.366,8.6085,0;-1.634,8.9745,0;1.482,7.3094,0;-2.884,13.7376,0;
Duplicates	ChEBI193916_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p7.sdf