CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5956_s0 (2583)

Formula C₂₀H₃₀NO₃

MW 332.46

InChIKey OEXHQOGQTVQTAT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.8129

PSA 46.53

MR 99.9858

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.08896

PM7_Total_Energy_ev -3927.87073

PM7_Electronic_Energy_ev -33402.78517

PM7_Dipole_Debye 14.00717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.702

PM7_LUMO_Energy_ev -3.456

PM7_COSMO_Area_square_ang 360.81

PM7_COSMO_Volue_cubic_ang 430.76

PM7_Electron_Affinity_ev 3.456

PM7_Ionization_Energy_ev 11.702

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -7.579

PM7_Electronigativity_ev 7.579

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 6.965952097986903

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

SMILES c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[N+]3(C)C(C)C)CO

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

InChI 1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1

InChI_3D 1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18-,19-,21-/m1/s1

AuxInfo 1/0/N:15,16,17,1,2,3,4,5,8,9,10,11,18,20,6,12,13,14,19,7,21,23,22,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:21+1/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;;;s6s7s18;s15s16;s12s13s17s20;d7;s18;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s23;/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;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;.0182,4.1427,0;-1.2324,5.7035,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-.6071,4.9231,0;-1.9728,3.8288,0;1.2598,1.5533,0;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;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.372,3.83,0;.4084,4.4554,0;.3308,3.7525,0;-.8422,6.0161,0;-1.6226,5.3908,0;-1.5451,6.0937,0;-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;-.2169,5.2357,0;2.5311,2.7524,0;

Duplicates ChEBI5956_s0;ChEBI5957_m1_s0;ChEBI46659_m1_s0;ChEBI91505_s0;ChEBI91661_s0;ChEBI553542_m1_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.sdf

Formula	C₂₀H₃₀NO₃
MW	332.46
InChIKey	OEXHQOGQTVQTAT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.8129
PSA	46.53
MR	99.9858
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.08896
PM7_Total_Energy_ev	-3927.87073
PM7_Electronic_Energy_ev	-33402.78517
PM7_Dipole_Debye	14.00717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.702
PM7_LUMO_Energy_ev	-3.456
PM7_COSMO_Area_square_ang	360.81
PM7_COSMO_Volue_cubic_ang	430.76
PM7_Electron_Affinity_ev	3.456
PM7_Ionization_Energy_ev	11.702
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-7.579
PM7_Electronigativity_ev	7.579
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	6.965952097986903
OPENEYE_Name	[(1~{S},5~{R})-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2~{S})-3-hydroxy-2-phenyl-propanoate
SMILES	c1ccc(cc1)C(C(=O)OC2CC3CCC(C2)[N+]3(C)C(C)C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N@+]2(C)C(C)C
InChI	1/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1
InChI_3D	1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17+,18-,19-,21-/m1/s1
AuxInfo	1/0/N:15,16,17,1,2,3,4,5,8,9,10,11,18,20,6,12,13,14,19,7,21,23,22,24/E:(1,2)(5,6)(7,8)(9,10)(11,12)(16,17)/CRV:21+1/rA:54cCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;;;s6s7s18;s15s16;s12s13s17s20;d7;s18;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s23;/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;-3.2953,1.6952,0;-3.668,.7672,0;-.3508,1.7098,0;-.8184,.9864,0;-1.6002,2.4331,0;-2.1336,1.3957,0;;.0182,4.1427,0;-1.2324,5.7035,0;-2.8595,4.2911,0;2.7622,1.4499,0;2.605,.4623,0;-.6071,4.9231,0;-1.9728,3.8288,0;1.2598,1.5533,0;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;-3.7918,1.7539,0;-3.3682,2.1899,0;-3.6023,.2715,0;-4.1641,.8295,0;-.2115,2.19,0;.1488,1.6898,0;-.8993,.493,0;-1.2438,.7236,0;-1.2032,2.7371,0;-2.1118,.8962,0;-.2476,-.4344,0;-.372,3.83,0;.4084,4.4554,0;.3308,3.7525,0;-.8422,6.0161,0;-1.6226,5.3908,0;-1.5451,6.0937,0;-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;-.2169,5.2357,0;2.5311,2.7524,0;
Duplicates	ChEBI5956_s0;ChEBI5957_m1_s0;ChEBI46659_m1_s0;ChEBI91505_s0;ChEBI91661_s0;ChEBI553542_m1_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5956_s0.sdf