CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13542_s0 (11299)

Formula C₂₂H₂₈NO₃

MW 354.47

InChIKey UHUMRJKDOOEQIG-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 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 3.95

logP 3.0534

PSA 46.53

MR 107.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.53761

PM7_Total_Energy_ev -4145.30839

PM7_Electronic_Energy_ev -35629.22607

PM7_Dipole_Debye 17.69521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.727

PM7_LUMO_Energy_ev -3.884

PM7_COSMO_Area_square_ang 382.25

PM7_COSMO_Volue_cubic_ang 450.44

PM7_Electron_Affinity_ev 3.884

PM7_Ionization_Energy_ev 11.727

PM7_Energy_Gap_ev 7.843

PM7_Global_Hardness_ev 3.9215

PM7_Global_Softness_ev 0.2550044625780951

PM7_Chemical_Potential_ev -7.8055

PM7_Electronigativity_ev 7.8055

PM7_Back_Donation_Energy_ev -0.980375

PM7_Electrophilicity_ev 7.768179300012751

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

SMILES c1ccc(cc1)C(c2ccccc2)(C(=O)OCC3CCCC[N+]3(C)C)O

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

InChI 1/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1

InChI_3D 1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1/t20-/m0/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,6,14,15,7,8,9,10,16,17,21,11,12,18,13,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s18;s11s12s13;s17s18s19s20;d13;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;/rC:4.5433,-2.0929,0;5.8638,5.311,0;3.7766,-1.4509,0;5.4846,-1.7555,0;6.6305,4.6689,0;4.9224,4.9736,0;3.9531,-.4613,0;5.6611,-.7659,0;6.454,3.6793,0;4.7459,3.984,0;4.8963,-.1138,0;5.5108,3.3318,0;4.2191,1.7846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5903,1.1954,0;5.2035,1.609,0;0,2.0104,0;3.8789,2.725,0;6.188,1.4335,0;3.5748,1.0198,0;4.4555,-2.5852,0;5.9516,5.8032,0;3.3067,-1.6216,0;5.8666,-2.0782,0;7.1004,4.8397,0;4.5405,5.2963,0;3.5698,-.1403,0;6.1318,-.5972,0;6.8373,3.3583,0;4.2752,3.8153,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;2.6781,1.6877,0;2.5025,.7032,0;6.5101,1.8158,0;

Duplicates DB13542_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.sdf

Formula	C₂₂H₂₈NO₃
MW	354.47
InChIKey	UHUMRJKDOOEQIG-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	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	3.95
logP	3.0534
PSA	46.53
MR	107.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.53761
PM7_Total_Energy_ev	-4145.30839
PM7_Electronic_Energy_ev	-35629.22607
PM7_Dipole_Debye	17.69521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.727
PM7_LUMO_Energy_ev	-3.884
PM7_COSMO_Area_square_ang	382.25
PM7_COSMO_Volue_cubic_ang	450.44
PM7_Electron_Affinity_ev	3.884
PM7_Ionization_Energy_ev	11.727
PM7_Energy_Gap_ev	7.843
PM7_Global_Hardness_ev	3.9215
PM7_Global_Softness_ev	0.2550044625780951
PM7_Chemical_Potential_ev	-7.8055
PM7_Electronigativity_ev	7.8055
PM7_Back_Donation_Energy_ev	-0.980375
PM7_Electrophilicity_ev	7.768179300012751
OPENEYE_Name	[(2~{S})-1,1-dimethylpiperidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenyl-acetate
SMILES	c1ccc(cc1)C(c2ccccc2)(C(=O)OCC3CCCC[N+]3(C)C)O
Canonical_SMILES	O=C(C(c1ccccc1)(c1ccccc1)O)OC[C@@H]1CCCC[N+]1(C)C
InChI	1/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1
InChI_3D	1S/C22H28NO3/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3/q+1/t20-/m0/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,6,14,15,7,8,9,10,16,17,21,11,12,18,13,22,23,24,25,26/E:(1,2)(3,4)(5,6,7,8)(11,12,13,14)(18,19)/CRV:23+1/rA:54cCCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s14;s14;s15;s16;;;s18;s11s12s13;s17s18s19s20;d13;s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s25;/rC:4.5433,-2.0929,0;5.8638,5.311,0;3.7766,-1.4509,0;5.4846,-1.7555,0;6.6305,4.6689,0;4.9224,4.9736,0;3.9531,-.4613,0;5.6611,-.7659,0;6.454,3.6793,0;4.7459,3.984,0;4.8963,-.1138,0;5.5108,3.3318,0;4.2191,1.7846,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.1275,3.3488,0;1.1275,3.3488,0;2.5903,1.1954,0;5.2035,1.609,0;0,2.0104,0;3.8789,2.725,0;6.188,1.4335,0;3.5748,1.0198,0;4.4555,-2.5852,0;5.9516,5.8032,0;3.3067,-1.6216,0;5.8666,-2.0782,0;7.1004,4.8397,0;4.5405,5.2963,0;3.5698,-.1403,0;6.1318,-.5972,0;6.8373,3.3583,0;4.2752,3.8153,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;2.6781,1.6877,0;2.5025,.7032,0;6.5101,1.8158,0;
Duplicates	DB13542_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13542_s0.sdf