CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13507_s0 (11268)

Formula C₂₁H₂₆NO₃

MW 340.44

InChIKey CQRKVVAGMJJJSR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

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 3.46

logP 2.6633

PSA 46.53

MR 102.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.73129

PM7_Total_Energy_ev -3995.43929

PM7_Electronic_Energy_ev -34289.82758

PM7_Dipole_Debye 14.17391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 346.24

PM7_COSMO_Volue_cubic_ang 437

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 8.275

PM7_Global_Hardness_ev 4.1375

PM7_Global_Softness_ev 0.24169184290030213

PM7_Chemical_Potential_ev -7.8265

PM7_Electronigativity_ev 7.8265

PM7_Back_Donation_Energy_ev -1.034375

PM7_Electrophilicity_ev 7.402308429003021

OPENEYE_Name [(2~{S})-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCC3CCC[N+]3(C)C)O

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

InChI 1/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1

InChI_3D 1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,14,7,8,9,10,15,16,20,11,12,17,13,21,22,23,24,25/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:22+1/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s17;s11s12s13;s16s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.011,-3.4257,0;7.0819,3.4396,0;3.4223,-2.6173,0;5.006,-3.3258,0;7.6707,2.6312,0;6.0869,3.3397,0;3.8327,-1.6997,0;5.4165,-2.4082,0;7.2602,1.7137,0;5.6765,2.4221,0;4.8319,-1.5905,0;6.261,1.6044,0;4.6336,.4153,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.9108,.2372,0;5.5465,.007,0;.5008,1.5426,0;4.5308,1.41,0;6.4593,-.4014,0;3.8236,-.1711,0;3.8069,-3.8821,0;7.2861,3.896,0;2.925,-2.6694,0;5.2986,-3.7312,0;8.168,2.6834,0;5.7943,3.7451,0;3.5383,-1.2956,0;5.914,-2.3582,0;7.5546,1.3095,0;5.179,2.3722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.1149,.6937,0;2.7066,-.2192,0;6.8643,-.1082,0;

Duplicates DB13507_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.sdf

Formula	C₂₁H₂₆NO₃
MW	340.44
InChIKey	CQRKVVAGMJJJSR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
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	3.46
logP	2.6633
PSA	46.53
MR	102.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.73129
PM7_Total_Energy_ev	-3995.43929
PM7_Electronic_Energy_ev	-34289.82758
PM7_Dipole_Debye	14.17391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	346.24
PM7_COSMO_Volue_cubic_ang	437
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	8.275
PM7_Global_Hardness_ev	4.1375
PM7_Global_Softness_ev	0.24169184290030213
PM7_Chemical_Potential_ev	-7.8265
PM7_Electronigativity_ev	7.8265
PM7_Back_Donation_Energy_ev	-1.034375
PM7_Electrophilicity_ev	7.402308429003021
OPENEYE_Name	[(2~{S})-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC3CCC[N+]3(C)C)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)OC[C@@H]1CCC[N+]1(C)C
InChI	1/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1
InChI_3D	1S/C21H26NO3/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+1/t19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,14,7,8,9,10,15,16,20,11,12,17,13,21,22,23,24,25/E:(1,2)(3,4)(5,6,7,8)(10,11,12,13)(17,18)/CRV:22+1/rA:51cCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;;;s17;s11s12s13;s16s17s18s19;d13;s21;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;/rC:4.011,-3.4257,0;7.0819,3.4396,0;3.4223,-2.6173,0;5.006,-3.3258,0;7.6707,2.6312,0;6.0869,3.3397,0;3.8327,-1.6997,0;5.4165,-2.4082,0;7.2602,1.7137,0;5.6765,2.4221,0;4.8319,-1.5905,0;6.261,1.6044,0;4.6336,.4153,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.673,2.8406,0;1.6706,2.8441,0;2.9108,.2372,0;5.5465,.007,0;.5008,1.5426,0;4.5308,1.41,0;6.4593,-.4014,0;3.8236,-.1711,0;3.8069,-3.8821,0;7.2861,3.896,0;2.925,-2.6694,0;5.2986,-3.7312,0;8.168,2.6834,0;5.7943,3.7451,0;3.5383,-1.2956,0;5.914,-2.3582,0;7.5546,1.3095,0;5.179,2.3722,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;1.2988,3.1784,0;2.0425,2.5099,0;2.0049,3.216,0;3.1149,.6937,0;2.7066,-.2192,0;6.8643,-.1082,0;
Duplicates	DB13507_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13507_s0.sdf