CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184837_s0_t1 (99527)

Formula C₂₅H₂₇NO₇S

MW 485.55

InChIKey QYWPOPKWZVABNN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 1.5897

PSA 152.53

MR 133.426

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.03097

PM7_Total_Energy_ev -5861.30548

PM7_Electronic_Energy_ev -56639.05054

PM7_Dipole_Debye 13.78328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 415.92

PM7_COSMO_Volue_cubic_ang 548.75

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 7.028

PM7_Global_Hardness_ev 3.514

PM7_Global_Softness_ev 0.28457598178713717

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -0.8785

PM7_Electrophilicity_ev 3.3857262379055206

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[1-methyl-4-(8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperidin-1-ium-1-yl]tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)c(c3ccsc3c(=O)c2)C4CC[N+](CC4)(C5C(C(C(C(O5)C(=O)[O-])O)O)O)C

Canonical_SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)[N@+]1(C)CC[C@H](CC1)c1c2ccccc2cc(=O)c2c1ccs2)C(=O)O

InChI 1/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11-13,19-22,24,28-30H,6-7,9-10H2,1H3

InChI_3D 1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11-13,19-22,24,28-30H,6-7,9-10H2,1H3/p+1/t13-,19-,20+,21-,22+,24-,26-/m0/s1

AuxInfo 1/0/N:25,2,1,4,3,16,17,5,18,19,6,15,13,9,7,8,12,11,22,21,23,20,10,24,14,26,28,32,31,33,27,29,30,34/E:(6,7)(9,10)(31,32)/CRV:26+1,32-1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s3;s5;s4s7;d8;d7s8;s10;s11;;d9s12;s13;s13;s16;s17;s14;s20;s21;s22;s23;;s18s19s24s25;d14;d12;s14;s20s24;s21;s22;s23;s6s10;s1;s2;s3;s4;s5;s6;s13;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s31;s32;s33;/rC:-.8307,-3.0415,0;-.3753,-3.9318,0;-.2873,-2.202,0;.6234,-3.9826,0;2.4217,-.1515,0;3.4215,-.1724,0;.7114,-2.2528,0;2.0929,-1.0958,0;1.1668,-3.1431,0;2.8894,-1.7004,0;1.1236,-1.3417,0;2.9134,-2.7001,0;;.3167,6.5055,0;2.1467,-3.3422,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2689,4.8564,0;-1.1424,5.3539,0;-2.004,4.8462,0;-2.001,3.8462,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;1.3001,6.6869,0;3.8245,-3.1123,0;-.3321,7.2665,0;-.257,3.8513,0;-2.2777,6.6856,0;-3.7259,4.5339,0;-2.5914,2.1988,0;3.7106,-1.1297,0;-1.33,-3.0161,0;-.647,-4.3515,0;-.515,-1.7568,0;.8511,-4.4277,0;2.1364,.2591,0;3.7238,.2259,0;-.321,-.3833,0;2.2697,-3.8268,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2243,4.7744,0;-.8236,5.7391,0;-2.1782,5.3149,0;-2.4937,3.9311,0;-1.4474,2.9645,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;-2.1104,7.1568,0;-4.0492,4.9153,0;-3.0834,2.1096,0;

Duplicates ChEBI184837_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.sdf

Formula	C₂₅H₂₇NO₇S
MW	485.55
InChIKey	QYWPOPKWZVABNN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	1.5897
PSA	152.53
MR	133.426
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.03097
PM7_Total_Energy_ev	-5861.30548
PM7_Electronic_Energy_ev	-56639.05054
PM7_Dipole_Debye	13.78328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	415.92
PM7_COSMO_Volue_cubic_ang	548.75
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	7.028
PM7_Global_Hardness_ev	3.514
PM7_Global_Softness_ev	0.28457598178713717
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-0.8785
PM7_Electrophilicity_ev	3.3857262379055206
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[1-methyl-4-(8-oxo-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1,3(7),4,9,11,13-hexaen-2-yl)piperidin-1-ium-1-yl]tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)c(c3ccsc3c(=O)c2)C4CC[N+](CC4)(C5C(C(C(C(O5)C(=O)[O-])O)O)O)C
Canonical_SMILES	O[C@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)[N@+]1(C)CC[C@H](CC1)c1c2ccccc2cc(=O)c2c1ccs2)C(=O)O
InChI	1/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11-13,19-22,24,28-30H,6-7,9-10H2,1H3
InChI_3D	1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11-13,19-22,24,28-30H,6-7,9-10H2,1H3/p+1/t13-,19-,20+,21-,22+,24-,26-/m0/s1
AuxInfo	1/0/N:25,2,1,4,3,16,17,5,18,19,6,15,13,9,7,8,12,11,22,21,23,20,10,24,14,26,28,32,31,33,27,29,30,34/E:(6,7)(9,10)(31,32)/CRV:26+1,32-1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s3;s5;s4s7;d8;d7s8;s10;s11;;d9s12;s13;s13;s16;s17;s14;s20;s21;s22;s23;;s18s19s24s25;d14;d12;s14;s20s24;s21;s22;s23;s6s10;s1;s2;s3;s4;s5;s6;s13;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s31;s32;s33;/rC:-.8307,-3.0415,0;-.3753,-3.9318,0;-.2873,-2.202,0;.6234,-3.9826,0;2.4217,-.1515,0;3.4215,-.1724,0;.7114,-2.2528,0;2.0929,-1.0958,0;1.1668,-3.1431,0;2.8894,-1.7004,0;1.1236,-1.3417,0;2.9134,-2.7001,0;;.3167,6.5055,0;2.1467,-3.3422,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.2689,4.8564,0;-1.1424,5.3539,0;-2.004,4.8462,0;-2.001,3.8462,0;-1.1275,3.3488,0;1.1275,3.3488,0;0,2.0104,0;1.3001,6.6869,0;3.8245,-3.1123,0;-.3321,7.2665,0;-.257,3.8513,0;-2.2777,6.6856,0;-3.7259,4.5339,0;-2.5914,2.1988,0;3.7106,-1.1297,0;-1.33,-3.0161,0;-.647,-4.3515,0;-.515,-1.7568,0;.8511,-4.4277,0;2.1364,.2591,0;3.7238,.2259,0;-.321,-.3833,0;2.2697,-3.8268,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2243,4.7744,0;-.8236,5.7391,0;-2.1782,5.3149,0;-2.4937,3.9311,0;-1.4474,2.9645,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;-2.1104,7.1568,0;-4.0492,4.9153,0;-3.0834,2.1096,0;
Duplicates	ChEBI184837_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t1.sdf