CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185849_s0_p7 (100434)

Formula C₂₄H₂₈N₂O₇

MW 456.49

InChIKey BIPZSOCAFBEZTQ-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 0.572

PSA 124.13

MR 125.918

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.41199

PM7_Total_Energy_ev -5761.80316

PM7_Electronic_Energy_ev -54729.10812

PM7_Dipole_Debye 22.72832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.07

PM7_LUMO_Energy_ev -1.199

PM7_COSMO_Area_square_ang 404.04

PM7_COSMO_Volue_cubic_ang 524.04

PM7_Electron_Affinity_ev 1.199

PM7_Ionization_Energy_ev 8.07

PM7_Energy_Gap_ev 6.871

PM7_Global_Hardness_ev 3.4355

PM7_Global_Softness_ev 0.2910784456411003

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.858875

PM7_Electrophilicity_ev 3.1259773322660456

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},5~{R},7~{S})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]oxy]tetrahydropyran-2-carboxylate

SMILES c1ccc2c(c1)Cc3cc(ccc3N4C2C[NH+](CC4)C)OC5C(C(C(C(O5)C(=O)[O-])O)O)O

Canonical_SMILES C[N@@H+]1CCN2[C@H](C1)c1ccccc1Cc1c2ccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C24H28N2O7/c1-25-8-9-26-17-7-6-15(32-24-21(29)19(27)20(28)22(33-24)23(30)31)11-14(17)10-13-4-2-3-5-16(13)18(26)12-25/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)/f/h25H

InChI_3D 1S/C24H28N2O7/c1-25-8-9-26-17-7-6-15(32-24-21(29)19(27)20(28)22(33-24)23(30)31)11-14(17)10-13-4-2-3-5-16(13)18(26)12-25/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)/p+1/t18-,19+,20+,21-,22+,24-/m1/s1

AuxInfo 1/1/N:24,1,2,3,4,6,5,16,15,14,7,17,8,10,12,9,11,18,21,20,22,19,13,23,26,25,31,30,32,27,29,33,28/E:(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;;s8s10;;s15;;s9s17;s13;s19;s20;s21;s22;;s11s15s18;s16s17s24;d13;s19s23;s13;s20;s21;s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s30;s31;s32;s26;/rC:;-.2319,.986,0;.9712,-.2948,0;.5074,1.6773,0;4.6939,1.7071,0;5.4423,1.0288,0;4.2724,-.2641,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;5.2314,.0433,0;7.469,-2.538,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;7.9945,-1.6872,0;8.7859,-1.0673,0;8.6426,-.0776,0;7.716,.2985,0;6.9246,-.3213,0;.4532,4.5137,0;3.1091,2.183,0;2.0986,3.9177,0;6.4695,-2.5083,0;7.0599,-1.3173,0;7.9431,-3.4185,0;10.4485,-.5212,0;9.0059,1.6342,0;6.9726,.9674,0;5.9728,-.6278,0;-.3646,-.3421,0;-.7105,1.1309,0;1.0863,-.7814,0;.3936,2.1642,0;4.7978,2.1962,0;5.9182,1.1822,0;4.1672,-.7529,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;8.3672,-2.0206,0;9.0216,-1.5083,0;9.1423,-.094,0;7.9812,.7224,0;6.6902,.1203,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;10.8211,-.8546,0;9.4814,1.7889,0;7.0764,1.4565,0;2.1843,4.4103,0;

Duplicates ChEBI185849_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.sdf

Formula	C₂₄H₂₈N₂O₇
MW	456.49
InChIKey	BIPZSOCAFBEZTQ-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	0.572
PSA	124.13
MR	125.918
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.41199
PM7_Total_Energy_ev	-5761.80316
PM7_Electronic_Energy_ev	-54729.10812
PM7_Dipole_Debye	22.72832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.07
PM7_LUMO_Energy_ev	-1.199
PM7_COSMO_Area_square_ang	404.04
PM7_COSMO_Volue_cubic_ang	524.04
PM7_Electron_Affinity_ev	1.199
PM7_Ionization_Energy_ev	8.07
PM7_Energy_Gap_ev	6.871
PM7_Global_Hardness_ev	3.4355
PM7_Global_Softness_ev	0.2910784456411003
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.858875
PM7_Electrophilicity_ev	3.1259773322660456
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[[(2~{R},5~{R},7~{S})-5-methyl-2-aza-5-azoniatetracyclo[13.4.0.0^{2,7}.0^{8,13}]nonadeca-1(15),8,10,12,16,18-hexaen-17-yl]oxy]tetrahydropyran-2-carboxylate
SMILES	c1ccc2c(c1)Cc3cc(ccc3N4C2C[NH+](CC4)C)OC5C(C(C(C(O5)C(=O)[O-])O)O)O
Canonical_SMILES	C[N@@H+]1CCN2[C@H](C1)c1ccccc1Cc1c2ccc(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C24H28N2O7/c1-25-8-9-26-17-7-6-15(32-24-21(29)19(27)20(28)22(33-24)23(30)31)11-14(17)10-13-4-2-3-5-16(13)18(26)12-25/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)/f/h25H
InChI_3D	1S/C24H28N2O7/c1-25-8-9-26-17-7-6-15(32-24-21(29)19(27)20(28)22(33-24)23(30)31)11-14(17)10-13-4-2-3-5-16(13)18(26)12-25/h2-7,11,18-22,24,27-29H,8-10,12H2,1H3,(H,30,31)/p+1/t18-,19+,20+,21-,22+,24-/m1/s1
AuxInfo	1/1/N:24,1,2,3,4,6,5,16,15,14,7,17,8,10,12,9,11,18,21,20,22,19,13,23,26,25,31,30,32,27,29,33,28/E:(30,31)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNN+OOO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d10;s6d7;;s8s10;;s15;;s9s17;s13;s19;s20;s21;s22;;s11s15s18;s16s17s24;d13;s19s23;s13;s20;s21;s22;s12s23;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s30;s31;s32;s26;/rC:;-.2319,.986,0;.9712,-.2948,0;.5074,1.6773,0;4.6939,1.7071,0;5.4423,1.0288,0;4.2724,-.2641,0;1.7038,.4006,0;1.472,1.3866,0;3.5284,.4074,0;3.7392,1.3931,0;5.2314,.0433,0;7.469,-2.538,0;2.6192,-.0318,0;3.6067,3.0505,0;3.1042,3.9206,0;1.5956,3.0447,0;2.1035,2.1801,0;7.9945,-1.6872,0;8.7859,-1.0673,0;8.6426,-.0776,0;7.716,.2985,0;6.9246,-.3213,0;.4532,4.5137,0;3.1091,2.183,0;2.0986,3.9177,0;6.4695,-2.5083,0;7.0599,-1.3173,0;7.9431,-3.4185,0;10.4485,-.5212,0;9.0059,1.6342,0;6.9726,.9674,0;5.9728,-.6278,0;-.3646,-.3421,0;-.7105,1.1309,0;1.0863,-.7814,0;.3936,2.1642,0;4.7978,2.1962,0;5.9182,1.1822,0;4.1672,-.7529,0;2.9322,-.4217,0;2.3096,-.4244,0;3.9894,3.3723,0;3.9903,2.7298,0;3.0164,4.4128,0;3.5739,4.0921,0;1.2143,2.7213,0;1.2116,3.3649,0;2.3512,2.6144,0;8.3672,-2.0206,0;9.0216,-1.5083,0;9.1423,-.094,0;7.9812,.7224,0;6.6902,.1203,0;.2829,4.0436,0;.6235,4.9838,0;-.0169,4.684,0;10.8211,-.8546,0;9.4814,1.7889,0;7.0764,1.4565,0;2.1843,4.4103,0;
Duplicates	ChEBI185849_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185849_s0_p7.sdf