CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00986_s0 (1157)

Formula C₁₉H₂₈NO₃

MW 318.44

InChIKey ANGKOCUUWGHLCE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

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 3.03

logP 2.4151

PSA 46.53

MR 95.0618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.95762

PM7_Total_Energy_ev -3777.5215

PM7_Electronic_Energy_ev -32550.32804

PM7_Dipole_Debye 16.82194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.304

PM7_LUMO_Energy_ev -4.001

PM7_COSMO_Area_square_ang 327.45

PM7_COSMO_Volue_cubic_ang 415.02

PM7_Electron_Affinity_ev 4.001

PM7_Ionization_Energy_ev 12.304

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -8.1525

PM7_Electronigativity_ev 8.1525

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 8.004727959773575

OPENEYE_Name [(3~{R})-1,1-dimethylpyrrolidin-1-ium-3-yl] (2~{S})-2-cyclopentyl-2-hydroxy-2-phenyl-acetate

SMILES c1ccc(cc1)C(C(=O)OC2CC[N+](C2)(C)C)(C3CCCC3)O

Canonical_SMILES O=C([C@@](c1ccccc1)(C1CCCC1)O)O[C@@H]1CC[N+](C1)(C)C

InChI 1/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1

InChI_3D 1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1/t17-,19-/m1/s1

AuxInfo 1/0/N:17,18,1,2,3,8,9,4,5,10,11,12,13,14,6,15,16,7,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:20+1/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;s12;;s10s11;s12s14;;;s6s7s15;s13s14s17s18;d7;s19;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:3.2102,-5.2046,0;2.4662,-4.5364,0;4.1627,-4.8999,0;2.6768,-3.5535,0;4.3733,-3.917,0;3.6314,-3.2388,0;3.0202,-1.3182,0;5.9039,.6806,0;5.3178,1.4929,0;5.3145,-.1289,0;4.3621,1.1838,0;;-.3065,.9518,0;1.3133,.9518,0;4.3646,.1835,0;1.0015,0,0;-.673,2.8406,0;1.6706,2.8441,0;3.998,-1.5276,0;.5008,1.5426,0;2.3498,-2.0602,0;4.9758,-1.7371,0;2.7127,-.3666,0;3.1055,-5.6935,0;1.9906,-4.6908,0;4.5332,-5.2356,0;2.3047,-3.2194,0;4.8495,-3.7646,0;6.2763,1.0143,0;6.2749,.3454,0;5.1154,1.9501,0;5.7515,1.7417,0;5.7471,-.3798,0;5.1099,-.5852,0;3.8649,1.1309,0;4.2582,1.6729,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.8673,.2356,0;.9488,-.4972,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;2.0049,3.216,0;5.1295,-2.2129,0;

Duplicates DB00986_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.sdf

Formula	C₁₉H₂₈NO₃
MW	318.44
InChIKey	ANGKOCUUWGHLCE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
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	3.03
logP	2.4151
PSA	46.53
MR	95.0618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.95762
PM7_Total_Energy_ev	-3777.5215
PM7_Electronic_Energy_ev	-32550.32804
PM7_Dipole_Debye	16.82194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.304
PM7_LUMO_Energy_ev	-4.001
PM7_COSMO_Area_square_ang	327.45
PM7_COSMO_Volue_cubic_ang	415.02
PM7_Electron_Affinity_ev	4.001
PM7_Ionization_Energy_ev	12.304
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-8.1525
PM7_Electronigativity_ev	8.1525
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	8.004727959773575
OPENEYE_Name	[(3~{R})-1,1-dimethylpyrrolidin-1-ium-3-yl] (2~{S})-2-cyclopentyl-2-hydroxy-2-phenyl-acetate
SMILES	c1ccc(cc1)C(C(=O)OC2CC[N+](C2)(C)C)(C3CCCC3)O
Canonical_SMILES	O=C([C@@](c1ccccc1)(C1CCCC1)O)O[C@@H]1CC[N+](C1)(C)C
InChI	1/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1
InChI_3D	1S/C19H28NO3/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3/q+1/t17-,19-/m1/s1
AuxInfo	1/0/N:17,18,1,2,3,8,9,4,5,10,11,12,13,14,6,15,16,7,19,20,21,22,23/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:20+1/rA:51cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;s12;;s10s11;s12s14;;;s6s7s15;s13s14s17s18;d7;s19;s7s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s22;/rC:3.2102,-5.2046,0;2.4662,-4.5364,0;4.1627,-4.8999,0;2.6768,-3.5535,0;4.3733,-3.917,0;3.6314,-3.2388,0;3.0202,-1.3182,0;5.9039,.6806,0;5.3178,1.4929,0;5.3145,-.1289,0;4.3621,1.1838,0;;-.3065,.9518,0;1.3133,.9518,0;4.3646,.1835,0;1.0015,0,0;-.673,2.8406,0;1.6706,2.8441,0;3.998,-1.5276,0;.5008,1.5426,0;2.3498,-2.0602,0;4.9758,-1.7371,0;2.7127,-.3666,0;3.1055,-5.6935,0;1.9906,-4.6908,0;4.5332,-5.2356,0;2.3047,-3.2194,0;4.8495,-3.7646,0;6.2763,1.0143,0;6.2749,.3454,0;5.1154,1.9501,0;5.7515,1.7417,0;5.7471,-.3798,0;5.1099,-.5852,0;3.8649,1.1309,0;4.2582,1.6729,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;3.8673,.2356,0;.9488,-.4972,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.0084,3.2114,0;2.0425,2.5099,0;1.2988,3.1784,0;2.0049,3.216,0;5.1295,-2.2129,0;
Duplicates	DB00986_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00986_s0.sdf