CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2735_p7 (796)

Formula C₁₇H₂₄NO₄

MW 306.38

InChIKey WTQYWNWRJNXDEG-ZXXFWVKCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.0538

PSA 71.2

MR 86.6323

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.93568

PM7_Total_Energy_ev -3773.15311

PM7_Electronic_Energy_ev -29313.61635

PM7_Dipole_Debye 16.15251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.852

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 325.76

PM7_COSMO_Volue_cubic_ang 379.74

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.852

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -7.815

PM7_Electronigativity_ev 7.815

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 7.564308273470399

OPENEYE_Name [(1~{S},3~{S},5~{S},6~{S},8~{S})-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{R})-3-hydroxy-2-phenyl-propanoate

SMILES c1ccc(cc1)C(C(=O)OC2CC3CC(C(C2)[NH+]3C)O)CO

Canonical_SMILES OC[C@@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)[N@H+]2C)O

InChI 1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/fC17H24NO4/h18H/q+1

InChI_3D 1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13+,14+,15+,16+/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,10,16,6,11,13,17,12,14,7,18,21,20,19,22/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s10;s8s10;s9s12;;;s6s7s16;s11s12s15;d7;s14;s16;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;s21;s18;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.668,.7672,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;-3.5365,-.2241,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-4.1641,.8295,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;-3.0744,-.415,0;2.5311,2.7524,0;-1.5826,4.1415,0;

Duplicates ChEBI2735_p7;ChEBI15645_s0_p7;ChEBI57459_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.sdf

Formula	C₁₇H₂₄NO₄
MW	306.38
InChIKey	WTQYWNWRJNXDEG-ZXXFWVKCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.0538
PSA	71.2
MR	86.6323
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.93568
PM7_Total_Energy_ev	-3773.15311
PM7_Electronic_Energy_ev	-29313.61635
PM7_Dipole_Debye	16.15251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.852
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	325.76
PM7_COSMO_Volue_cubic_ang	379.74
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.852
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-7.815
PM7_Electronigativity_ev	7.815
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	7.564308273470399
OPENEYE_Name	[(1~{S},3~{S},5~{S},6~{S},8~{S})-6-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{R})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CC(C(C2)[NH+]3C)O)CO
Canonical_SMILES	OC[C@@H](c1ccccc1)C(=O)O[C@H]1C[C@@H]2C[C@@H]([C@H](C1)[N@H+]2C)O
InChI	1/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/fC17H24NO4/h18H/q+1
InChI_3D	1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/p+1/t12-,13+,14+,15+,16+/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,10,16,6,11,13,17,12,14,7,18,21,20,19,22/E:(3,4)(5,6)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s8s9;s10;s8s10;s9s12;;;s6s7s16;s11s12s15;d7;s14;s16;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;s21;s18;/rC:6.3187,-.1287,0;5.691,-.9072,0;5.9637,.8062,0;4.6983,-.7493,0;4.971,.9642,0;4.3333,.1873,0;1.6175,.6195,0;-.3508,1.7098,0;-3.2953,1.6952,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;-3.668,.7672,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-1.9728,3.8288,0;1.2598,1.5533,0;-3.5365,-.2241,0;2.9194,2.4375,0;.9876,-.1572,0;6.8125,-.2073,0;5.8705,-1.3739,0;6.2793,1.1941,0;4.3845,-1.1385,0;4.7936,1.4316,0;-.2115,2.19,0;.1488,1.6898,0;-3.7918,1.7539,0;-3.3682,2.1899,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-4.1641,.8295,0;-3.0907,3.8478,0;-2.6283,4.7345,0;-3.3029,4.5223,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;-3.0744,-.415,0;2.5311,2.7524,0;-1.5826,4.1415,0;
Duplicates	ChEBI2735_p7;ChEBI15645_s0_p7;ChEBI57459_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2735_p7.sdf