CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31864 (9850)

Formula C₁₇H₂₄N₆O₄S

MW 408.47

InChIKey RSHMQGIMHQPMEB-ZOTDQJEVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.57

logP -0.1087

PSA 175.58

MR 109.244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.56404

PM7_Total_Energy_ev -4888.57783

PM7_Electronic_Energy_ev -40814.20029

PM7_Dipole_Debye 9.3782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 396.88

PM7_COSMO_Volue_cubic_ang 468.89

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.6675116871704745

OPENEYE_Name (3~{R},6~{R})-~{N}-[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-6-methyl-5-oxo-thiomorpholine-3-carboxamide

SMILES c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CSC(C(=O)N3)C

Canonical_SMILES O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1cnc[nH]1

InChI 1/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/f/h20-22H,18H2

InChI_3D 1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1

AuxInfo 1/1/N:15,8,9,10,16,1,11,2,12,3,17,14,13,5,4,6,7,22,18,19,23,20,21,25,24,26,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s8;s8;;s4;s5s9;s6s11;s12;s3;s7s16;s1d2;s2s3;s4s14;s7s10s13;s5;s6s17;d4;d5;d6;d7;s11s12;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s19;s20;s22;s22;s23;/rC:4.7336,-2.9783,0;6.1895,-3.6928,0;5.4311,-2.2617,0;;9.1245,1.2242,0;3.4587,.3022,0;6.0707,-.1191,0;6.4697,2.4412,0;7.411,2.0992,0;5.8566,1.6513,0;1.735,1.0052,0;0,1.0052,0;7.379,1.0981,0;1.735,0,0;-1.7228,.6979,0;5.2584,-1.2767,0;5.0857,-.2918,0;5.2025,-3.8631,0;6.331,-2.6983,0;.8675,-.4975,0;6.4136,.8203,0;9.6856,.3965,0;4.1008,-.4644,0;-.8653,-.5013,0;9.5608,2.124,0;3.8016,1.2416,0;6.7128,-.8857,0;.8675,1.5129,0;4.2386,-2.9074,0;6.5483,-4.041,0;6.6883,2.8909,0;6.0451,2.7052,0;7.9063,2.0307,0;7.5313,2.5845,0;5.4965,1.9982,0;5.4733,1.3302,0;1.9079,1.4744,0;2.2272,.9174,0;-.1729,1.4744,0;7.4667,.6059,0;1.9051,-.4702,0;-1.635,.2057,0;-1.8106,1.1902,0;-2.215,.6101,0;4.7659,-1.3631,0;5.7509,-1.1904,0;4.9994,.2007,0;6.7725,-2.4635,0;.8675,-.9975,0;10.1843,.4325,0;9.4674,-.0534,0;3.9293,-.9341,0;

Duplicates ChEBI31864

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.sdf

Formula	C₁₇H₂₄N₆O₄S
MW	408.47
InChIKey	RSHMQGIMHQPMEB-ZOTDQJEVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.57
logP	-0.1087
PSA	175.58
MR	109.244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.56404
PM7_Total_Energy_ev	-4888.57783
PM7_Electronic_Energy_ev	-40814.20029
PM7_Dipole_Debye	9.3782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	396.88
PM7_COSMO_Volue_cubic_ang	468.89
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.6675116871704745
OPENEYE_Name	(3~{R},6~{R})-~{N}-[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-(1~{H}-imidazol-5-ylmethyl)-2-oxo-ethyl]-6-methyl-5-oxo-thiomorpholine-3-carboxamide
SMILES	c1c([nH]cn1)CC(C(=O)N2CCCC2C(=O)N)NC(=O)C3CSC(C(=O)N3)C
Canonical_SMILES	O=C([C@@H]1CS[C@@H](C(=O)N1)C)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1cnc[nH]1
InChI	1/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/f/h20-22H,18H2
InChI_3D	1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)/t9-,11+,12+,13+/m1/s1
AuxInfo	1/1/N:15,8,9,10,16,1,11,2,12,3,17,14,13,5,4,6,7,22,18,19,23,20,21,25,24,26,27,28/F:m/rA:52cCCCCCCCCCCCCCCCCCNNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;;;s8;s8;;s4;s5s9;s6s11;s12;s3;s7s16;s1d2;s2s3;s4s14;s7s10s13;s5;s6s17;d4;d5;d6;d7;s11s12;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s19;s20;s22;s22;s23;/rC:4.7336,-2.9783,0;6.1895,-3.6928,0;5.4311,-2.2617,0;;9.1245,1.2242,0;3.4587,.3022,0;6.0707,-.1191,0;6.4697,2.4412,0;7.411,2.0992,0;5.8566,1.6513,0;1.735,1.0052,0;0,1.0052,0;7.379,1.0981,0;1.735,0,0;-1.7228,.6979,0;5.2584,-1.2767,0;5.0857,-.2918,0;5.2025,-3.8631,0;6.331,-2.6983,0;.8675,-.4975,0;6.4136,.8203,0;9.6856,.3965,0;4.1008,-.4644,0;-.8653,-.5013,0;9.5608,2.124,0;3.8016,1.2416,0;6.7128,-.8857,0;.8675,1.5129,0;4.2386,-2.9074,0;6.5483,-4.041,0;6.6883,2.8909,0;6.0451,2.7052,0;7.9063,2.0307,0;7.5313,2.5845,0;5.4965,1.9982,0;5.4733,1.3302,0;1.9079,1.4744,0;2.2272,.9174,0;-.1729,1.4744,0;7.4667,.6059,0;1.9051,-.4702,0;-1.635,.2057,0;-1.8106,1.1902,0;-2.215,.6101,0;4.7659,-1.3631,0;5.7509,-1.1904,0;4.9994,.2007,0;6.7725,-2.4635,0;.8675,-.9975,0;10.1843,.4325,0;9.4674,-.0534,0;3.9293,-.9341,0;
Duplicates	ChEBI31864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31864.sdf