CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190697 (104614)

Formula C₃₁H₄₅N₆O₅S

MW 613.79

InChIKey RBKYMAQIAMFDOE-BGNPSSBMNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 5

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 1.32

logP 2.2013

PSA 212.43

MR 168.891

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.14146

PM7_Total_Energy_ev -7181.83461

PM7_Electronic_Energy_ev -83396.57108

PM7_Dipole_Debye 12.37685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.56

PM7_LUMO_Energy_ev -3.307

PM7_COSMO_Area_square_ang 539.35

PM7_COSMO_Volue_cubic_ang 794.22

PM7_Electron_Affinity_ev 3.307

PM7_Ionization_Energy_ev 10.56

PM7_Energy_Gap_ev 7.253

PM7_Global_Hardness_ev 3.6265

PM7_Global_Softness_ev 0.2757479663587481

PM7_Chemical_Potential_ev -6.9335

PM7_Electronigativity_ev 6.9335

PM7_Back_Donation_Energy_ev -0.906625

PM7_Electrophilicity_ev 6.628074210671446

OPENEYE_Name [(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)NC(=O)C(Cc2ccccc2)[NH3+]

Canonical_SMILES CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])Cc1ccccc1)CC(C)C

InChI 1/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/p+1/fC31H45N6O5S/h32,34-37H,33H2/q+1

InChI_3D 1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/p+1/t23-,24-,25-,26-/m0/s1

AuxInfo 1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,24,26,25,22,21,23,31,12,11,30,27,29,28,13,14,17,15,16,37,32,33,34,35,36,38,39,42,40,41,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;;s24;s14s24;s15s21;s16s25;s17s22;s18s19s25;s14;s15s23;s13s29;s16s27;s17s28;s30;d13;d14;d15;d16;d17;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s37;s37;s37;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;-2.5981,4.5104,0;-6.8301,7.1085,0;0,5.0104,0;-4.8301,5.3764,0;1.5,4.8764,0;-4.1962,2.2783,0;-2.8301,1.9123,0;-9.7942,4.2424,0;0,3.0104,0;2.5,5.8764,0;-1.7321,5.0104,0;-7.1962,5.7424,0;-3.8301,3.6444,0;-8.0622,5.2424,0;-6.3301,6.2424,0;0,4.0104,0;-4.3301,4.5104,0;2.5,4.8764,0;-3.3301,2.7783,0;-6.3301,7.9745,0;-.866,5.5104,0;-3.4641,5.0104,0;-5.8301,5.3764,0;1,4.0104,0;2.5,3.8764,0;-2.5981,3.5104,0;-7.8301,7.1085,0;.866,5.5104,0;-4.3301,6.2425,0;1,5.7425,0;-8.9282,4.7424,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;-3.9462,1.8453,0;-4.4462,2.7114,0;-4.6292,2.0283,0;-3.2631,1.6623,0;-2.3971,2.1623,0;-2.5801,1.4793,0;-10.0442,4.6755,0;-9.5442,3.8094,0;-10.2272,3.9924,0;-.5,3.0104,0;.5,3.0104,0;3,5.8764,0;2,5.8764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-7.4462,6.1755,0;-6.9462,5.3094,0;-3.3971,3.8944,0;-4.2631,3.3944,0;-7.8122,4.8094,0;-8.3122,5.6755,0;-5.8971,6.4924,0;-.5,4.0104,0;-4.7631,4.2604,0;3,4.8764,0;-2.8971,3.0283,0;-5.8301,7.9745,0;-6.5801,8.4075,0;-.866,6.0104,0;-3.4641,5.5104,0;-6.0801,4.9434,0;1.25,3.5774,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;

Duplicates ChEBI190697;ChEBI191176_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.sdf

Formula	C₃₁H₄₅N₆O₅S
MW	613.79
InChIKey	RBKYMAQIAMFDOE-BGNPSSBMNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	5
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	1.32
logP	2.2013
PSA	212.43
MR	168.891
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.14146
PM7_Total_Energy_ev	-7181.83461
PM7_Electronic_Energy_ev	-83396.57108
PM7_Dipole_Debye	12.37685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.56
PM7_LUMO_Energy_ev	-3.307
PM7_COSMO_Area_square_ang	539.35
PM7_COSMO_Volue_cubic_ang	794.22
PM7_Electron_Affinity_ev	3.307
PM7_Ionization_Energy_ev	10.56
PM7_Energy_Gap_ev	7.253
PM7_Global_Hardness_ev	3.6265
PM7_Global_Softness_ev	0.2757479663587481
PM7_Chemical_Potential_ev	-6.9335
PM7_Electronigativity_ev	6.9335
PM7_Back_Donation_Energy_ev	-0.906625
PM7_Electrophilicity_ev	6.628074210671446
OPENEYE_Name	[(1~{S})-1-benzyl-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-1-[[(1~{S})-1-carbamoyl-3-methylsulfanyl-propyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)NC(=O)C(Cc2ccccc2)[NH3+]
Canonical_SMILES	CSCC[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])Cc1ccccc1)CC(C)C
InChI	1/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/p+1/fC31H45N6O5S/h32,34-37H,33H2/q+1
InChI_3D	1S/C31H44N6O5S/c1-20(2)16-25(31(42)36-24(28(33)39)14-15-43-3)35-27(38)19-34-30(41)26(18-22-12-8-5-9-13-22)37-29(40)23(32)17-21-10-6-4-7-11-21/h4-13,20,23-26H,14-19,32H2,1-3H3,(H2,33,39)(H,34,41)(H,35,38)(H,36,42)(H,37,40)/p+1/t23-,24-,25-,26-/m0/s1
AuxInfo	1/1/N:18,19,20,2,1,5,6,3,4,9,10,7,8,24,26,25,22,21,23,31,12,11,30,27,29,28,13,14,17,15,16,37,32,33,34,35,36,38,39,42,40,41,43/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;s13;;;s24;s14s24;s15s21;s16s25;s17s22;s18s19s25;s14;s15s23;s13s29;s16s27;s17s28;s30;d13;d14;d15;d16;d17;s20s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s32;s33;s34;s35;s36;s37;s37;s37;/rC:;2.5,8.8868,0;-.8675,.4975,0;.8675,.4975,0;3.3675,8.3893,0;1.6325,8.3893,0;-.8675,1.5027,0;.8675,1.5027,0;3.3675,7.3841,0;1.6325,7.3841,0;0,2.0104,0;2.5,6.8764,0;-2.5981,4.5104,0;-6.8301,7.1085,0;0,5.0104,0;-4.8301,5.3764,0;1.5,4.8764,0;-4.1962,2.2783,0;-2.8301,1.9123,0;-9.7942,4.2424,0;0,3.0104,0;2.5,5.8764,0;-1.7321,5.0104,0;-7.1962,5.7424,0;-3.8301,3.6444,0;-8.0622,5.2424,0;-6.3301,6.2424,0;0,4.0104,0;-4.3301,4.5104,0;2.5,4.8764,0;-3.3301,2.7783,0;-6.3301,7.9745,0;-.866,5.5104,0;-3.4641,5.0104,0;-5.8301,5.3764,0;1,4.0104,0;2.5,3.8764,0;-2.5981,3.5104,0;-7.8301,7.1085,0;.866,5.5104,0;-4.3301,6.2425,0;1,5.7425,0;-8.9282,4.7424,0;0,-.5,0;2.5,9.3868,0;-1.3001,.2469,0;1.3001,.2469,0;3.8001,8.64,0;1.1998,8.64,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.8012,7.1354,0;1.1987,7.1354,0;-3.9462,1.8453,0;-4.4462,2.7114,0;-4.6292,2.0283,0;-3.2631,1.6623,0;-2.3971,2.1623,0;-2.5801,1.4793,0;-10.0442,4.6755,0;-9.5442,3.8094,0;-10.2272,3.9924,0;-.5,3.0104,0;.5,3.0104,0;3,5.8764,0;2,5.8764,0;-1.4821,4.5774,0;-1.9821,5.4434,0;-7.4462,6.1755,0;-6.9462,5.3094,0;-3.3971,3.8944,0;-4.2631,3.3944,0;-7.8122,4.8094,0;-8.3122,5.6755,0;-5.8971,6.4924,0;-.5,4.0104,0;-4.7631,4.2604,0;3,4.8764,0;-2.8971,3.0283,0;-5.8301,7.9745,0;-6.5801,8.4075,0;-.866,6.0104,0;-3.4641,5.5104,0;-6.0801,4.9434,0;1.25,3.5774,0;2,3.8764,0;3,3.8764,0;2.5,3.3764,0;
Duplicates	ChEBI190697;ChEBI191176_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190697.sdf