CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184837_s0_t0 (99526)

Formula C₂₅H₂₇NO₇S

MW 485.55

InChIKey WLTPAELNPGRIGG-AQTBWJFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 6

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 1.2

logP 1.3802

PSA 152.53

MR 129.996

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.13862

PM7_Total_Energy_ev -5862.92129

PM7_Electronic_Energy_ev -55062.7027

PM7_Dipole_Debye 14.15725

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.402

PM7_LUMO_Energy_ev -1.455

PM7_COSMO_Area_square_ang 423.92

PM7_COSMO_Volue_cubic_ang 546.58

PM7_Electron_Affinity_ev 1.455

PM7_Ionization_Energy_ev 8.402

PM7_Energy_Gap_ev 6.947

PM7_Global_Hardness_ev 3.4735

PM7_Global_Softness_ev 0.2878940549877645

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -0.868375

PM7_Electrophilicity_ev 3.496489455880236

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(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium-1-yl]tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)C(=C3CC[N+](CC3)(C4C(C(C(C(O4)C(=O)[O-])O)O)O)C)c5ccsc5C(=O)C2

Canonical_SMILES O[C@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)[N@+]1(C)CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1)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/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-

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/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-/t19-,20+,21-,22+,24-,26+/m0/s1

AuxInfo 1/0/N:25,2,1,4,3,17,16,5,19,18,6,15,13,9,7,8,12,11,22,21,23,20,10,24,14,26,28,32,31,33,27,29,30,34/E:(6,7)(9,10)(31,32)/CRV:26+1,31-1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;s10;d11;;s9s12;s13;s13;s16;s17;s14;s20;s21;s22;s23;;s18s19s24s25;s14;d12;d14;s20s24;s21;s22;s23;s6s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s31;s32;s33;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;-.5,-3.9406,0;;.3167,6.5055,0;.5,-3.9406,0;-.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;-.3321,7.2665,0;-.9339,-4.8416,0;1.3001,6.6869,0;-.257,3.8513,0;-2.2777,6.6856,0;-3.7259,4.5339,0;-2.5914,2.1988,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-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_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.sdf

Formula	C₂₅H₂₇NO₇S
MW	485.55
InChIKey	WLTPAELNPGRIGG-AQTBWJFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	6
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	1.2
logP	1.3802
PSA	152.53
MR	129.996
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.13862
PM7_Total_Energy_ev	-5862.92129
PM7_Electronic_Energy_ev	-55062.7027
PM7_Dipole_Debye	14.15725
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.402
PM7_LUMO_Energy_ev	-1.455
PM7_COSMO_Area_square_ang	423.92
PM7_COSMO_Volue_cubic_ang	546.58
PM7_Electron_Affinity_ev	1.455
PM7_Ionization_Energy_ev	8.402
PM7_Energy_Gap_ev	6.947
PM7_Global_Hardness_ev	3.4735
PM7_Global_Softness_ev	0.2878940549877645
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-0.868375
PM7_Electrophilicity_ev	3.496489455880236
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(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-ium-1-yl]tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)C(=C3CC[N+](CC3)(C4C(C(C(C(O4)C(=O)[O-])O)O)O)C)c5ccsc5C(=O)C2
Canonical_SMILES	O[C@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)[N@+]1(C)CC/C(=C/2c3ccccc3CC(=O)c3c2ccs3)/CC1)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/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-
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/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/p+1/b18-13-/t19-,20+,21-,22+,24-,26+/m0/s1
AuxInfo	1/0/N:25,2,1,4,3,17,16,5,19,18,6,15,13,9,7,8,12,11,22,21,23,20,10,24,14,26,28,32,31,33,27,29,30,34/E:(6,7)(9,10)(31,32)/CRV:26+1,31-1/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;s5;d4s7;d8;s7s8;s10;d11;;s9s12;s13;s13;s16;s17;s14;s20;s21;s22;s23;;s18s19s24s25;s14;d12;d14;s20s24;s21;s22;s23;s6s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s25;s25;s31;s32;s33;/rC:2.5896,-1.7985,0;2.8121,-2.7734,0;1.634,-1.5037,0;2.0791,-3.4536,0;-1.7594,-1.671,0;-2.5125,-2.3289,0;.901,-2.1839,0;-.901,-2.1839,0;1.1235,-3.1588,0;-1.1235,-3.1588,0;0,-1.75,0;-.5,-3.9406,0;;.3167,6.5055,0;.5,-3.9406,0;-.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;-.3321,7.2665,0;-.9339,-4.8416,0;1.3001,6.6869,0;-.257,3.8513,0;-2.2777,6.6856,0;-3.7259,4.5339,0;-2.5914,2.1988,0;-2.1195,-3.2484,0;2.9561,-1.4584,0;3.2899,-2.9208,0;1.5228,-1.0162,0;2.1903,-3.941,0;-1.8042,-1.173,0;-3,-2.2177,0;.9505,-4.1576,0;.3887,-4.4281,0;-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_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184837_s0_t0.sdf