CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13369_s0 (11112)

Formula C₂₂H₂₈NO₃

MW 354.47

InChIKey ZKCWITXZGWUJAV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

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 3.76

logP 3.0534

PSA 46.53

MR 107.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.29175

PM7_Total_Energy_ev -4145.61257

PM7_Electronic_Energy_ev -37160.17797

PM7_Dipole_Debye 14.72478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.013

PM7_LUMO_Energy_ev -3.67

PM7_COSMO_Area_square_ang 353.44

PM7_COSMO_Volue_cubic_ang 458.96

PM7_Electron_Affinity_ev 3.67

PM7_Ionization_Energy_ev 12.013

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -7.8415

PM7_Electronigativity_ev 7.8415

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 7.370145301450318

OPENEYE_Name [(3~{R})-1,1-diethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC[N+](C3)(CC)CC)O

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

InChI 1/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1

InChI_3D 1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1/t20-/m1/s1

AuxInfo 1/0/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,11,12,17,13,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s14s16;;;s18;s19;s11s12s13;s15s16s20s21;d13;s22;s13s17;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;s21;s21;s25;/rC:4.7857,2.1493,0;3.2102,-5.2046,0;3.8332,1.8446,0;5.5298,1.4811,0;4.1627,-4.8999,0;2.4662,-4.5364,0;3.6227,.8617,0;5.3192,.4982,0;4.3733,-3.917,0;2.6768,-3.5535,0;4.3646,.1835,0;3.6314,-3.2388,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.3437,3.5823,0;2.3391,3.5879,0;-.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;4.8905,2.6382,0;3.1055,-5.6935,0;3.4627,2.1803,0;6.0053,1.6356,0;4.5332,-5.2356,0;1.9906,-4.6908,0;3.1464,.7094,0;5.6912,.1642,0;4.8495,-3.7646,0;2.3047,-3.2194,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.6791,3.9531,0;2.711,3.2536,0;1.9672,3.9221,0;2.6733,3.9598,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.0425,2.5099,0;1.2988,3.1784,0;5.1295,-2.2129,0;

Duplicates DB13369_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.sdf

Formula	C₂₂H₂₈NO₃
MW	354.47
InChIKey	ZKCWITXZGWUJAV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
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	3.76
logP	3.0534
PSA	46.53
MR	107.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.29175
PM7_Total_Energy_ev	-4145.61257
PM7_Electronic_Energy_ev	-37160.17797
PM7_Dipole_Debye	14.72478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.013
PM7_LUMO_Energy_ev	-3.67
PM7_COSMO_Area_square_ang	353.44
PM7_COSMO_Volue_cubic_ang	458.96
PM7_Electron_Affinity_ev	3.67
PM7_Ionization_Energy_ev	12.013
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-7.8415
PM7_Electronigativity_ev	7.8415
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	7.370145301450318
OPENEYE_Name	[(3~{R})-1,1-diethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3CC[N+](C3)(CC)CC)O
Canonical_SMILES	CC[N+]1(CC)CC[C@H](C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
InChI	1/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1
InChI_3D	1S/C22H28NO3/c1-3-23(4-2)16-15-20(17-23)26-21(24)22(25,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20,25H,3-4,15-17H2,1-2H3/q+1/t20-/m1/s1
AuxInfo	1/0/N:18,19,20,21,1,2,3,4,5,6,7,8,9,10,14,15,16,11,12,17,13,22,23,24,25,26/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;;s14s16;;;s18;s19;s11s12s13;s15s16s20s21;d13;s22;s13s17;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;s21;s21;s25;/rC:4.7857,2.1493,0;3.2102,-5.2046,0;3.8332,1.8446,0;5.5298,1.4811,0;4.1627,-4.8999,0;2.4662,-4.5364,0;3.6227,.8617,0;5.3192,.4982,0;4.3733,-3.917,0;2.6768,-3.5535,0;4.3646,.1835,0;3.6314,-3.2388,0;3.0202,-1.3182,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-1.3437,3.5823,0;2.3391,3.5879,0;-.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;4.8905,2.6382,0;3.1055,-5.6935,0;3.4627,2.1803,0;6.0053,1.6356,0;4.5332,-5.2356,0;1.9906,-4.6908,0;3.1464,.7094,0;5.6912,.1642,0;4.8495,-3.7646,0;2.3047,-3.2194,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;-1.7146,3.2469,0;-.9729,3.9176,0;-1.6791,3.9531,0;2.711,3.2536,0;1.9672,3.9221,0;2.6733,3.9598,0;-.3021,3.1759,0;-1.0438,2.5052,0;2.0425,2.5099,0;1.2988,3.1784,0;5.1295,-2.2129,0;
Duplicates	DB13369_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13369_s0.sdf