CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193916_s0_p0 (107255)

Formula C₂₉H₃₇N₃O₈S

MW 587.69

InChIKey DBKSEJHQVJAGIW-VMTLHASONA-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 -2.33

logP 2.6436

PSA 221.42

MR 154.014

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.31125

PM7_Total_Energy_ev -7161.06643

PM7_Electronic_Energy_ev -72501.37098

PM7_Dipole_Debye 3.89135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.988

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 557.58

PM7_COSMO_Volue_cubic_ang 727.23

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.988

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.708

PM7_Electronigativity_ev 4.708

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.5894

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

SMILES c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)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)/f/h31-32,36,39H

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)/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:2,1,5,6,3,4,9,10,7,8,19,18,24,23,20,21,22,25,12,11,28,27,29,13,14,16,26,15,17,30,31,32,40,33,34,38,36,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;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;s38;s39;s40;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-6.0741,7.5156,0;-5.2066,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2036,7.013,0;-4.3361,8.5155,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;2.134,8.9745,0;-.2321,8.6085,0;-1.9641,10.6085,0;4.5,11.0726,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;2.634,9.8405,0;-1.0981,10.1085,0;-2.5981,6.5104,0;3.134,10.7066,0;.134,7.2425,0;-.866,5.5104,0;.634,8.1085,0;3.634,11.5726,0;-1.7321,6.0104,0;4.134,12.4386,0;-.2321,9.6085,0;1.134,8.9745,0;.866,5.5104,0;2.634,8.1085,0;-1.0981,8.1085,0;-2.8301,10.1085,0;5.366,11.5726,0;-1.9641,11.6085,0;4.5,10.0726,0;-2.2321,5.1444,0;-.366,6.3764,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5075,7.2662,0;-5.2073,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.205,6.513,0;-3.9038,8.7668,0;.5,3.0104,0;-.5,3.0104,0;-3.7141,6.5774,0;-3.2141,7.4434,0;.5,4.0104,0;-.5,4.0104,0;3.067,9.5905,0;2.201,10.0905,0;-1.3481,9.6755,0;-.8481,10.5415,0;-2.8481,6.0774,0;-2.3481,6.9434,0;3.567,10.4566,0;2.701,10.9566,0;-.299,7.4925,0;.567,6.9925,0;-1.116,5.0774,0;1.067,7.8585,0;3.201,11.8226,0;-1.4821,6.4434,0;4.634,12.4386,0;3.884,12.8716,0;.201,9.8585,0;.884,9.4075,0;-2.3971,11.8585,0;4.933,9.8226,0;-2.7321,5.1444,0;

Duplicates ChEBI193916_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.sdf

Formula	C₂₉H₃₇N₃O₈S
MW	587.69
InChIKey	DBKSEJHQVJAGIW-VMTLHASONA-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	-2.33
logP	2.6436
PSA	221.42
MR	154.014
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.31125
PM7_Total_Energy_ev	-7161.06643
PM7_Electronic_Energy_ev	-72501.37098
PM7_Dipole_Debye	3.89135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.988
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	557.58
PM7_COSMO_Volue_cubic_ang	727.23
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.988
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.708
PM7_Electronigativity_ev	4.708
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.5894
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(1~{S})-1-hydroxy-3-phenyl-propyl]-2-oxo-4-phenyl-butyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	OC(=O)CNC(=O)[C@H](NC(=O)CC[C@H](C(=O)O)N)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)/f/h31-32,36,39H
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)/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:2,1,5,6,3,4,9,10,7,8,19,18,24,23,20,21,22,25,12,11,28,27,29,13,14,16,26,15,17,30,31,32,40,33,34,38,36,35,39,37,41/E:(3,4)(5,6)(7,8)(9,10)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;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;s38;s39;s40;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-6.0741,7.5156,0;-5.2066,9.0181,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2036,7.013,0;-4.3361,8.5155,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;2.134,8.9745,0;-.2321,8.6085,0;-1.9641,10.6085,0;4.5,11.0726,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;2.634,9.8405,0;-1.0981,10.1085,0;-2.5981,6.5104,0;3.134,10.7066,0;.134,7.2425,0;-.866,5.5104,0;.634,8.1085,0;3.634,11.5726,0;-1.7321,6.0104,0;4.134,12.4386,0;-.2321,9.6085,0;1.134,8.9745,0;.866,5.5104,0;2.634,8.1085,0;-1.0981,8.1085,0;-2.8301,10.1085,0;5.366,11.5726,0;-1.9641,11.6085,0;4.5,10.0726,0;-2.2321,5.1444,0;-.366,6.3764,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5075,7.2662,0;-5.2073,9.5181,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.205,6.513,0;-3.9038,8.7668,0;.5,3.0104,0;-.5,3.0104,0;-3.7141,6.5774,0;-3.2141,7.4434,0;.5,4.0104,0;-.5,4.0104,0;3.067,9.5905,0;2.201,10.0905,0;-1.3481,9.6755,0;-.8481,10.5415,0;-2.8481,6.0774,0;-2.3481,6.9434,0;3.567,10.4566,0;2.701,10.9566,0;-.299,7.4925,0;.567,6.9925,0;-1.116,5.0774,0;1.067,7.8585,0;3.201,11.8226,0;-1.4821,6.4434,0;4.634,12.4386,0;3.884,12.8716,0;.201,9.8585,0;.884,9.4075,0;-2.3971,11.8585,0;4.933,9.8226,0;-2.7321,5.1444,0;
Duplicates	ChEBI193916_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193916_s0_p0.sdf