CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182097_s0_t0 (97371)

Formula C₁₉H₂₇NO₁₂

MW 461.42

InChIKey ZHVLPKFAODFQST-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 13

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP -3.32

logP -2.4376

PSA 207.96

MR 103.299

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -416.72765

PM7_Total_Energy_ev -6424.7764

PM7_Electronic_Energy_ev -56898.21363

PM7_Dipole_Debye 6.90591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 398.99

PM7_COSMO_Volue_cubic_ang 516.57

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 9.217

PM7_Global_Hardness_ev 4.6085

PM7_Global_Softness_ev 0.21699034392969513

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.152125

PM7_Electrophilicity_ev 2.791608576543344

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-[4-(2-nitroethyl)phenoxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES c1cc(ccc1CC[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O

Canonical_SMILES O[N](=O)CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2

InChI_3D 1S/C19H28NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2,(H,27,28)/t11-,12+,13-,14+,15-,16-,17-,18+,19+/m0/s1

AuxInfo 1/0/N:1,2,3,4,17,19,7,18,5,6,8,14,9,11,10,12,13,15,16,20,25,26,28,27,29,30,21,22,23,32,31,24/E:(1,2)(3,4)(27,28)/CRV:20.5/rA:59cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s9;s10;s11;s12;s13;s5;s14;s17;s19;s20;d20;s7s15;s14s16;s8;s9;s10;s11;s12;s13;s6s16;s15s18;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s27;s28;s29;s30;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;-3.4774,7.7034,0;1.5589,3.3794,0;-4.3375,8.2136,0;-5.1975,8.7238,0;-6.0694,8.2341,0;-5.1857,9.7237,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;.6342,7.4197,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;-3.7325,7.2734,0;-3.2223,8.1335,0;2.0281,3.2065,0;1.0898,3.5522,0;-4.5926,7.7836,0;-4.0824,8.6437,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;.6387,7.9197,0;

Duplicates ChEBI182097_s0_t0;ChEBI182097_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.sdf

Formula	C₁₉H₂₇NO₁₂
MW	461.42
InChIKey	ZHVLPKFAODFQST-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	13
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	-3.32
logP	-2.4376
PSA	207.96
MR	103.299
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-416.72765
PM7_Total_Energy_ev	-6424.7764
PM7_Electronic_Energy_ev	-56898.21363
PM7_Dipole_Debye	6.90591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	398.99
PM7_COSMO_Volue_cubic_ang	516.57
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	9.217
PM7_Global_Hardness_ev	4.6085
PM7_Global_Softness_ev	0.21699034392969513
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.152125
PM7_Electrophilicity_ev	2.791608576543344
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-[4-(2-nitroethyl)phenoxy]-6-[[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	c1cc(ccc1CC[N+](=O)[O-])OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
Canonical_SMILES	O[N](=O)CCc1ccc(cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C19H27NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2
InChI_3D	1S/C19H28NO12/c21-11-7-29-18(16(25)13(11)22)30-8-12-14(23)15(24)17(26)19(32-12)31-10-3-1-9(2-4-10)5-6-20(27)28/h1-4,11-19,21-26H,5-8H2,(H,27,28)/t11-,12+,13-,14+,15-,16-,17-,18+,19+/m0/s1
AuxInfo	1/0/N:1,2,3,4,17,19,7,18,5,6,8,14,9,11,10,12,13,15,16,20,25,26,28,27,29,30,21,22,23,32,31,24/E:(1,2)(3,4)(27,28)/CRV:20.5/rA:59cCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;;s10;s9;s10;s11;s12;s13;s5;s14;s17;s19;s20;d20;s7s15;s14s16;s8;s9;s10;s11;s12;s13;s6s16;s15s18;s1;s2;s3;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s18;s18;s19;s19;s25;s26;s27;s28;s29;s30;/rC:-1.7469,7.6855,0;-2.6321,6.1933,0;-.8823,7.1727,0;-1.7675,5.6805,0;-2.6173,7.1933,0;-.8883,6.1676,0;-.8675,1.5027,0;-.8675,.4975,0;;2.4787,6.7278,0;2.8161,5.7864,0;.8675,.4975,0;1.4958,6.9121,0;2.1639,5.0215,0;.8675,1.5027,0;.8437,6.1471,0;-3.4774,7.7034,0;1.5589,3.3794,0;-4.3375,8.2136,0;-5.1975,8.7238,0;-6.0694,8.2341,0;-5.1857,9.7237,0;0,2.0104,0;1.1744,5.198,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.4942,8.4777,0;4.3368,6.6524,0;2.5912,.7997,0;.6342,7.4197,0;-.0282,5.6574,0;1.2132,2.441,0;-1.7417,8.1855,0;-3.0683,5.9491,0;-.4471,7.4189,0;-1.7749,5.1805,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;2.9717,6.8112,0;3.1348,5.4012,0;1.0376,.0273,0;1.6714,7.3802,0;2.5955,4.7689,0;1.3597,1.4149,0;.526,6.5333,0;-3.7325,7.2734,0;-3.2223,8.1335,0;2.0281,3.2065,0;1.0898,3.5522,0;-4.5926,7.7836,0;-4.0824,8.6437,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9294,8.7239,0;4.7683,6.3998,0;2.9122,.4164,0;.6387,7.9197,0;
Duplicates	ChEBI182097_s0_t0;ChEBI182097_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182097_s0_t0.sdf