CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184004 (98740)

Formula C₂₃H₃₃N₅O₇S

MW 523.6

InChIKey KWNGAZCDAJSVLC-OBAPGEJENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 12

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.15

logP 1.2605

PSA 199.31

MR 142.459

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.30044

PM7_Total_Energy_ev -6447.05193

PM7_Electronic_Energy_ev -64822.3284

PM7_Dipole_Debye 7.17504

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.658

PM7_LUMO_Energy_ev -2.068

PM7_COSMO_Area_square_ang 449.54

PM7_COSMO_Volue_cubic_ang 630.24

PM7_Electron_Affinity_ev 2.068

PM7_Ionization_Energy_ev 8.658

PM7_Energy_Gap_ev 6.59

PM7_Global_Hardness_ev 3.295

PM7_Global_Softness_ev 0.30349013657056145

PM7_Chemical_Potential_ev -5.363

PM7_Electronigativity_ev 5.363

PM7_Back_Donation_Energy_ev -0.82375

PM7_Electrophilicity_ev 4.36445660091047

OPENEYE_Name (2~{S})-6-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid

SMILES C1=CC(=O)N(C1=O)CCC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3

Canonical_SMILES O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)CCN1C(=O)C=CC1=O

InChI 1/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35)/f/h24-27,33H

InChI_3D 1S/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35)/t14-,15-,16-,21-/m0/s1

AuxInfo 1/1/N:17,16,18,19,20,15,13,1,2,14,22,21,9,23,10,12,6,7,3,4,11,8,5,27,28,24,25,26,32,33,29,30,34,35,31,36/E:(8,9)(19,20)(31,32)(33,34)/F:17,16,18,19,20,15,13,1,2,14,22,21,9,23,10,12,6,7,3,4,11,8,5,27,28,24,25,26,32,33,29,30,35,34,31,36/E:(8,9)(19,20)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s9;s10;s11;s6;s7;s12;s13;s15s16;;s18;s18;s14;s19;s8s20;s5s10;s5s11;s3s4s21;s6s22;s7s23;d3;d4;d5;d6;d7;d8;s8;s9s12;s1;s2;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s35;/rC:17.6757,-9.1109,0;17.1718,-9.9764,0;17.0073,-8.3672,0;16.1924,-9.767,0;;7.4561,-3.7232,0;13.5002,-7.2543,0;13.1464,-4.8864,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;14.3637,-7.7587,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;15.2271,-8.2632,0;9.1881,-3.7321,0;12.6419,-5.7499,0;.5916,.8063,0;.5842,-.8118,0;16.0906,-8.7676,0;8.3247,-3.2277,0;13.5054,-6.2543,0;17.2192,-7.3899,0;15.4478,-10.4345,0;-1,.0046,0;7.451,-4.7232,0;12.6317,-7.7499,0;14.1464,-4.8916,0;12.6508,-4.0179,0;3.0866,-.0122,0;18.1731,-9.0598,0;17.3741,-10.4337,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;14.1115,-8.1905,0;14.6159,-7.327,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;14.9749,-8.6949,0;15.4794,-7.8315,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.3897,-6.1816,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;13.9397,-6.0065,0;12.903,-3.5861,0;

Duplicates ChEBI184004

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.sdf

Formula	C₂₃H₃₃N₅O₇S
MW	523.6
InChIKey	KWNGAZCDAJSVLC-OBAPGEJENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	12
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.15
logP	1.2605
PSA	199.31
MR	142.459
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.30044
PM7_Total_Energy_ev	-6447.05193
PM7_Electronic_Energy_ev	-64822.3284
PM7_Dipole_Debye	7.17504
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.658
PM7_LUMO_Energy_ev	-2.068
PM7_COSMO_Area_square_ang	449.54
PM7_COSMO_Volue_cubic_ang	630.24
PM7_Electron_Affinity_ev	2.068
PM7_Ionization_Energy_ev	8.658
PM7_Energy_Gap_ev	6.59
PM7_Global_Hardness_ev	3.295
PM7_Global_Softness_ev	0.30349013657056145
PM7_Chemical_Potential_ev	-5.363
PM7_Electronigativity_ev	5.363
PM7_Back_Donation_Energy_ev	-0.82375
PM7_Electrophilicity_ev	4.36445660091047
OPENEYE_Name	(2~{S})-6-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxo-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
SMILES	C1=CC(=O)N(C1=O)CCC(=O)NC(C(=O)O)CCCCNC(=O)CCCCC2C3C(CS2)NC(=O)N3
Canonical_SMILES	O=C(CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCCC[C@@H](C(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChI	1/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35)/f/h24-27,33H
InChI_3D	1S/C23H33N5O7S/c29-17(7-2-1-6-16-21-15(13-36-16)26-23(35)27-21)24-11-4-3-5-14(22(33)34)25-18(30)10-12-28-19(31)8-9-20(28)32/h8-9,14-16,21H,1-7,10-13H2,(H,24,29)(H,25,30)(H,33,34)(H2,26,27,35)/t14-,15-,16-,21-/m0/s1
AuxInfo	1/1/N:17,16,18,19,20,15,13,1,2,14,22,21,9,23,10,12,6,7,3,4,11,8,5,27,28,24,25,26,32,33,29,30,34,35,31,36/E:(8,9)(19,20)(31,32)(33,34)/F:17,16,18,19,20,15,13,1,2,14,22,21,9,23,10,12,6,7,3,4,11,8,5,27,28,24,25,26,32,33,29,30,35,34,31,36/E:(8,9)(19,20)(31,32)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;;s9;s10;s11;s6;s7;s12;s13;s15s16;;s18;s18;s14;s19;s8s20;s5s10;s5s11;s3s4s21;s6s22;s7s23;d3;d4;d5;d6;d7;d8;s8;s9s12;s1;s2;s9;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s27;s28;s35;/rC:17.6757,-9.1109,0;17.1718,-9.9764,0;17.0073,-8.3672,0;16.1924,-9.767,0;;7.4561,-3.7232,0;13.5002,-7.2543,0;13.1464,-4.8864,0;2.4996,.8041,0;1.5413,.4928,0;1.5367,-.5072,0;2.4913,-.8227,0;6.5927,-3.2188,0;14.3637,-7.7587,0;4.0023,-1.7055,0;5.7292,-2.7143,0;4.8658,-2.2099,0;10.915,-4.741,0;10.0516,-4.2366,0;11.7785,-5.2454,0;15.2271,-8.2632,0;9.1881,-3.7321,0;12.6419,-5.7499,0;.5916,.8063,0;.5842,-.8118,0;16.0906,-8.7676,0;8.3247,-3.2277,0;13.5054,-6.2543,0;17.2192,-7.3899,0;15.4478,-10.4345,0;-1,.0046,0;7.451,-4.7232,0;12.6317,-7.7499,0;14.1464,-4.8916,0;12.6508,-4.0179,0;3.0866,-.0122,0;18.1731,-9.0598,0;17.3741,-10.4337,0;2.297,1.2612,0;2.9334,1.0527,0;1.5425,.9928,0;1.5343,-1.0072,0;2.2856,-1.2784,0;6.3405,-3.6505,0;6.8449,-2.7871,0;14.1115,-8.1905,0;14.6159,-7.327,0;4.2546,-1.2737,0;3.7501,-2.1372,0;5.477,-3.1461,0;5.9814,-2.2826,0;5.118,-1.7782,0;4.6136,-2.6416,0;11.1673,-4.3093,0;10.6628,-5.1727,0;9.7994,-4.6683,0;10.3038,-3.8048,0;12.0307,-4.8137,0;11.5263,-5.6772,0;14.9749,-8.6949,0;15.4794,-7.8315,0;8.9359,-4.1638,0;9.4404,-3.3004,0;12.3897,-6.1816,0;.4393,1.2825,0;.4275,-1.2866,0;8.3273,-2.7277,0;13.9397,-6.0065,0;12.903,-3.5861,0;
Duplicates	ChEBI184004
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184004.sdf