CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00424_p7 (425)

Formula C₁₇H₂₄NO₃

MW 290.38

InChIKey RKUNBYITZUJHSG-ADJOFYGKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.083

PSA 50.97

MR 85.4705

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.37063

PM7_Total_Energy_ev -3478.10508

PM7_Electronic_Energy_ev -27662.58553

PM7_Dipole_Debye 14.49889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.165

PM7_LUMO_Energy_ev -3.55

PM7_COSMO_Area_square_ang 303.41

PM7_COSMO_Volue_cubic_ang 371.66

PM7_Electron_Affinity_ev 3.55

PM7_Ionization_Energy_ev 12.165

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -7.8575

PM7_Electronigativity_ev 7.8575

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 7.166605484619849

OPENEYE_Name [(1~{S},5~{R})-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)[NH+]3C)CO

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

InChI 1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/fC17H24NO3/h18H/q+1

InChI_3D 1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1

AuxInfo 1/1/N:15,1,2,3,4,5,8,9,10,11,16,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;s6s7s16;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;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;-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;;-1.1924,4.4541,0;2.7622,1.4499,0;2.605,.4623,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;-2.4162,4.06,0;

Duplicates DB00424_p7;DB00572_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.sdf

Formula	C₁₇H₂₄NO₃
MW	290.38
InChIKey	RKUNBYITZUJHSG-ADJOFYGKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.083
PSA	50.97
MR	85.4705
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.37063
PM7_Total_Energy_ev	-3478.10508
PM7_Electronic_Energy_ev	-27662.58553
PM7_Dipole_Debye	14.49889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.165
PM7_LUMO_Energy_ev	-3.55
PM7_COSMO_Area_square_ang	303.41
PM7_COSMO_Volue_cubic_ang	371.66
PM7_Electron_Affinity_ev	3.55
PM7_Ionization_Energy_ev	12.165
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-7.8575
PM7_Electronigativity_ev	7.8575
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	7.166605484619849
OPENEYE_Name	[(1~{S},5~{R})-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)[NH+]3C)CO
Canonical_SMILES	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N@H+]2C
InChI	1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/fC17H24NO3/h18H/q+1
InChI_3D	1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15+,16-/m1/s1
AuxInfo	1/1/N:15,1,2,3,4,5,8,9,10,11,16,6,12,13,14,17,7,18,20,19,21/E:(3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;;s8s10;s9s11;s10s11;;;s6s7s16;s12s13s15;d7;s16;s7s14;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s15;s15;s16;s16;s17;s20;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;-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;;-1.1924,4.4541,0;2.7622,1.4499,0;2.605,.4623,0;-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;-1.5051,4.8443,0;-.8798,4.0639,0;-.8022,4.7668,0;2.2684,1.5285,0;3.256,1.3713,0;2.5265,-.0315,0;2.5311,2.7524,0;-2.4162,4.06,0;
Duplicates	DB00424_p7;DB00572_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00424_p7.sdf