CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00771_s0 (869)

Formula C₂₂H₂₆NO₃

MW 352.45

InChIKey HOOSGZJRQIVJSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

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 3.24

logP 2.6633

PSA 46.53

MR 105.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.86793

PM7_Total_Energy_ev -4118.45288

PM7_Electronic_Energy_ev -36618.88548

PM7_Dipole_Debye 15.33897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.976

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 349.84

PM7_COSMO_Volue_cubic_ang 449.25

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 11.976

PM7_Energy_Gap_ev 8.194

PM7_Global_Hardness_ev 4.097

PM7_Global_Softness_ev 0.24408103490358798

PM7_Chemical_Potential_ev -7.879

PM7_Electronigativity_ev 7.879

PM7_Back_Donation_Energy_ev -1.02425

PM7_Electrophilicity_ev 7.5761094703441545

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OC3C[N+]4(CCC3CC4)C)O

Canonical_SMILES O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[N@+]2(C)CC[C@H]1CC2

InChI 1/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1

InChI_3D 1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,19,11,12,20,13,22,23,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:23+1/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s14s15;s18s19;;s11s12s13;s16s17s18s21;d13;s22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;/rC:3.1602,3.4476,0;4.459,-3.9602,0;2.3917,2.8077,0;4.1006,3.1073,0;5.2276,-3.3204,0;3.5187,-3.62,0;2.5653,1.8176,0;4.2742,2.1172,0;5.054,-2.3303,0;3.3451,-2.6299,0;3.5074,1.4674,0;4.1118,-1.9801,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,3.1473,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;2.1826,.3376,0;3.0739,3.94,0;4.5454,-4.4527,0;1.9222,2.9799,0;4.4835,3.4289,0;5.697,-3.4926,0;3.1358,-3.9416,0;2.181,1.4977,0;4.7444,1.9472,0;5.4383,-2.0104,0;2.8749,-2.4599,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;-.2521,3.1473,0;-.7521,3.6473,0;-1.2521,3.1473,0;5.1156,-.467,0;

Duplicates DB00771_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.sdf

Formula	C₂₂H₂₆NO₃
MW	352.45
InChIKey	HOOSGZJRQIVJSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
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	3.24
logP	2.6633
PSA	46.53
MR	105.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.86793
PM7_Total_Energy_ev	-4118.45288
PM7_Electronic_Energy_ev	-36618.88548
PM7_Dipole_Debye	15.33897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.976
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	349.84
PM7_COSMO_Volue_cubic_ang	449.25
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	11.976
PM7_Energy_Gap_ev	8.194
PM7_Global_Hardness_ev	4.097
PM7_Global_Softness_ev	0.24408103490358798
PM7_Chemical_Potential_ev	-7.879
PM7_Electronigativity_ev	7.879
PM7_Back_Donation_Energy_ev	-1.02425
PM7_Electrophilicity_ev	7.5761094703441545
OPENEYE_Name	[(3~{S})-1-methylquinuclidin-1-ium-3-yl] 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OC3C[N+]4(CCC3CC4)C)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[N@+]2(C)CC[C@H]1CC2
InChI	1/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1
InChI_3D	1S/C22H26NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17,20,25H,12-16H2,1H3/q+1/t17-,20-,23+/m1/s1
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,14,15,16,17,18,19,11,12,20,13,22,23,24,25,26/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:23+1/rA:52cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s14;s15;;s14s15;s18s19;;s11s12s13;s16s17s18s21;d13;s22;s13s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s21;s25;/rC:3.1602,3.4476,0;4.459,-3.9602,0;2.3917,2.8077,0;4.1006,3.1073,0;5.2276,-3.3204,0;3.5187,-3.62,0;2.5653,1.8176,0;4.2742,2.1172,0;5.054,-2.3303,0;3.3451,-2.6299,0;3.5074,1.4674,0;4.1118,-1.9801,0;2.8247,-.429,0;;-1.9631,.0354,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;.4589,.0354,0;-.7521,3.1473,0;3.8096,-.2563,0;-.7521,2.1473,0;2.4817,-1.3684,0;4.7946,-.0837,0;2.1826,.3376,0;3.0739,3.94,0;4.5454,-4.4527,0;1.9222,2.9799,0;4.4835,3.4289,0;5.697,-3.4926,0;3.1358,-3.9416,0;2.181,1.4977,0;4.7444,1.9472,0;5.4383,-2.0104,0;2.8749,-2.4599,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;.629,-.4348,0;-.2521,3.1473,0;-.7521,3.6473,0;-1.2521,3.1473,0;5.1156,-.467,0;
Duplicates	DB00771_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00771_s0.sdf