CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31808_p7 (9798)

Formula C₂₄H₂₇NO₈

MW 457.48

InChIKey NYJGMJFBEVSQNN-QINALEDWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.42

logP -0.1055

PSA 123.8

MR 116.151

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.87331

PM7_Total_Energy_ev -5858.27621

PM7_Electronic_Energy_ev -51752.5903

PM7_Dipole_Debye 22.47314

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.05

PM7_LUMO_Energy_ev -1.438

PM7_COSMO_Area_square_ang 433.43

PM7_COSMO_Volue_cubic_ang 519.92

PM7_Electron_Affinity_ev 1.438

PM7_Ionization_Energy_ev 7.05

PM7_Energy_Gap_ev 5.612

PM7_Global_Hardness_ev 2.806

PM7_Global_Softness_ev 0.3563791874554526

PM7_Chemical_Potential_ev -4.244

PM7_Electronigativity_ev 4.244

PM7_Back_Donation_Energy_ev -0.7015

PM7_Electrophilicity_ev 3.2094682822523164

OPENEYE_Name (11~{R},15~{R},17~{R})-5-[(2~{R},4~{R},5~{S},6~{R})-4-(dimethylammonio)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraen-4-olate

SMILES c1cc(c(c2c1C(=O)C3=C(C2=O)C(OC4C3OC(=O)C4)C)[O-])C5CC(C(C(O5)C)O)[NH+](C)C

Canonical_SMILES O=C1O[C@H]2[C@@H](C1)O[C@@H](C1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@@H]1O[C@H](C)[C@H]([C@@H](C1)[NH+](C)C)O)C

InChI 1/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/f/h28h,25H

InChI_3D 1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1

AuxInfo 1/1/N:21,22,23,24,2,1,13,12,16,20,5,3,17,14,18,11,10,4,9,19,6,7,8,15,25,28,33,32,26,27,31,30,29/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8d9;;s11;;s5s13;s9;s10;s13;s12s15;s17;s19;s16;s20;;;s17s23s24;d7;d8;d11;s11s15;s14s20;s16s18;s6;s19;s1;s2;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s33;s25;/rC:.8753,1.5107,0;.0009,1.0112,0;1.7435,1.0042,0;1.7377,-.0031,0;;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;-1.8574,.0714,0;-1.5161,-.8741,0;4.3461,1.5014,0;4.3494,-.5121,0;-2.8423,.2447,0;5.2177,.9946,0;-3.4893,-.5179,0;-3.1479,-1.4633,0;5.4771,-1.8503,0;-3.1593,-3.2133,0;-3.8517,1.9893,0;-5.219,1.6281,0;-4.3548,1.125,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;-2.1596,-1.6462,0;5.2178,-.008,0;.8676,-1.502,0;-5.0079,-1.3875,0;.8776,2.0107,0;-.4314,1.2624,0;6.585,1.5866,0;6.2636,1.03,0;-1.8571,.5714,0;-1.3649,.1574,0;-1.1941,-1.2567,0;3.9124,1.7501,0;4.0287,-.8957,0;-2.6706,.7142,0;4.7843,.7452,0;-3.809,-.1334,0;-3.6407,-1.5479,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;-2.6593,-3.2165,0;-3.6593,-3.2101,0;-3.1626,-3.7133,0;-3.4196,1.7377,0;-4.2839,2.2408,0;-3.6002,2.4214,0;-5.4706,1.1959,0;-4.9675,2.0602,0;-5.6512,1.8796,0;-5.4401,-1.136,0;-4.6063,.6929,0;

Duplicates ChEBI31808_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.sdf

Formula	C₂₄H₂₇NO₈
MW	457.48
InChIKey	NYJGMJFBEVSQNN-QINALEDWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.42
logP	-0.1055
PSA	123.8
MR	116.151
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.87331
PM7_Total_Energy_ev	-5858.27621
PM7_Electronic_Energy_ev	-51752.5903
PM7_Dipole_Debye	22.47314
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.05
PM7_LUMO_Energy_ev	-1.438
PM7_COSMO_Area_square_ang	433.43
PM7_COSMO_Volue_cubic_ang	519.92
PM7_Electron_Affinity_ev	1.438
PM7_Ionization_Energy_ev	7.05
PM7_Energy_Gap_ev	5.612
PM7_Global_Hardness_ev	2.806
PM7_Global_Softness_ev	0.3563791874554526
PM7_Chemical_Potential_ev	-4.244
PM7_Electronigativity_ev	4.244
PM7_Back_Donation_Energy_ev	-0.7015
PM7_Electrophilicity_ev	3.2094682822523164
OPENEYE_Name	(11~{R},15~{R},17~{R})-5-[(2~{R},4~{R},5~{S},6~{R})-4-(dimethylammonio)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-1(10),3(8),4,6-tetraen-4-olate
SMILES	c1cc(c(c2c1C(=O)C3=C(C2=O)C(OC4C3OC(=O)C4)C)[O-])C5CC(C(C(O5)C)O)[NH+](C)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1)O[C@@H](C1=C2C(=O)c2c(C1=O)c(O)c(cc2)[C@@H]1O[C@H](C)[C@H]([C@@H](C1)[NH+](C)C)O)C
InChI	1/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/f/h28h,25H
InChI_3D	1S/C24H27NO8/c1-9-17-19(24-15(31-9)8-16(26)33-24)22(29)12-6-5-11(21(28)18(12)23(17)30)14-7-13(25(3)4)20(27)10(2)32-14/h5-6,9-10,13-15,20,24,27-28H,7-8H2,1-4H3/p+1/t9-,10-,13-,14-,15-,20-,24+/m1/s1
AuxInfo	1/1/N:21,22,23,24,2,1,13,12,16,20,5,3,17,14,18,11,10,4,9,19,6,7,8,15,25,28,33,32,26,27,31,30,29/E:(3,4)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s3;s4;s7;s8d9;;s11;;s5s13;s9;s10;s13;s12s15;s17;s19;s16;s20;;;s17s23s24;d7;d8;d11;s11s15;s14s20;s16s18;s6;s19;s1;s2;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s33;s25;/rC:.8753,1.5107,0;.0009,1.0112,0;1.7435,1.0042,0;1.7377,-.0031,0;;.8689,-.502,0;2.6126,1.5041,0;2.6045,-.5048,0;3.4788,.9979,0;3.4722,-.0076,0;6.0926,2.5101,0;6.0926,1.4998,0;-1.8574,.0714,0;-1.5161,-.8741,0;4.3461,1.5014,0;4.3494,-.5121,0;-2.8423,.2447,0;5.2177,.9946,0;-3.4893,-.5179,0;-3.1479,-1.4633,0;5.4771,-1.8503,0;-3.1593,-3.2133,0;-3.8517,1.9893,0;-5.219,1.6281,0;-4.3548,1.125,0;2.616,2.5041,0;2.6023,-1.5048,0;6.7997,3.2172,0;4.3426,2.5101,0;-2.1596,-1.6462,0;5.2178,-.008,0;.8676,-1.502,0;-5.0079,-1.3875,0;.8776,2.0107,0;-.4314,1.2624,0;6.585,1.5866,0;6.2636,1.03,0;-1.8571,.5714,0;-1.3649,.1574,0;-1.1941,-1.2567,0;3.9124,1.7501,0;4.0287,-.8957,0;-2.6706,.7142,0;4.7843,.7452,0;-3.809,-.1334,0;-3.6407,-1.5479,0;5.8595,-1.5281,0;5.0948,-2.1725,0;5.7993,-2.2326,0;-2.6593,-3.2165,0;-3.6593,-3.2101,0;-3.1626,-3.7133,0;-3.4196,1.7377,0;-4.2839,2.2408,0;-3.6002,2.4214,0;-5.4706,1.1959,0;-4.9675,2.0602,0;-5.6512,1.8796,0;-5.4401,-1.136,0;-4.6063,.6929,0;
Duplicates	ChEBI31808_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31808_p7.sdf