CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00940 (1102)

Formula C₂₁H₂₆NO₃

MW 340.44

InChIKey GZHFODJQISUKAY-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 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 3.9538

PSA 35.53

MR 98.0844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.84339

PM7_Total_Energy_ev -3995.656

PM7_Electronic_Energy_ev -33466.1223

PM7_Dipole_Debye 18.02205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.018

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 372.92

PM7_COSMO_Volue_cubic_ang 439.51

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 11.018

PM7_Energy_Gap_ev 7.027

PM7_Global_Hardness_ev 3.5135

PM7_Global_Softness_ev 0.2846164792941511

PM7_Chemical_Potential_ev -7.5045

PM7_Electronigativity_ev 7.5045

PM7_Back_Donation_Energy_ev -0.878375

PM7_Electrophilicity_ev 8.014447168066031

OPENEYE_Name diethyl-methyl-[2-(9~{H}-xanthene-9-carbonyloxy)ethyl]ammonium

SMILES c1ccc2c(c1)C(c3ccccc3O2)C(=O)OCC[N+](C)(CC)CC

Canonical_SMILES CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C

InChI 1/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

InChI_3D 1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

AuxInfo 1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,14,13,22,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:22+1/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;;;;s15;s16;;s20;s17s18s19s20;d13;s11s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;-1.6546,3.7833,0;1.3997,6.3661,0;-.7732,5.8383,0;-.8911,4.429,0;.6361,5.7204,0;.5182,4.3111,0;1.1639,3.5476,0;-.1275,5.0747,0;.4871,1.6656,0;2.6038,-1.5046,0;1.8097,2.784,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-1.9775,4.1651,0;-1.3318,3.4015,0;-2.0364,3.4605,0;1.0769,6.7479,0;1.7815,6.689,0;1.7226,5.9843,0;-.3914,6.1612,0;-1.155,5.5155,0;-1.096,6.2201,0;-.5682,4.0472,0;-1.2139,4.8108,0;.3133,6.1022,0;.959,5.3386,0;.1364,3.9883,0;.9,4.634,0;.7822,3.2247,0;1.5457,3.8704,0;

Duplicates DB00940

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.sdf

Formula	C₂₁H₂₆NO₃
MW	340.44
InChIKey	GZHFODJQISUKAY-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	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	3.9538
PSA	35.53
MR	98.0844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.84339
PM7_Total_Energy_ev	-3995.656
PM7_Electronic_Energy_ev	-33466.1223
PM7_Dipole_Debye	18.02205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.018
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	372.92
PM7_COSMO_Volue_cubic_ang	439.51
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	11.018
PM7_Energy_Gap_ev	7.027
PM7_Global_Hardness_ev	3.5135
PM7_Global_Softness_ev	0.2846164792941511
PM7_Chemical_Potential_ev	-7.5045
PM7_Electronigativity_ev	7.5045
PM7_Back_Donation_Energy_ev	-0.878375
PM7_Electrophilicity_ev	8.014447168066031
OPENEYE_Name	diethyl-methyl-[2-(9~{H}-xanthene-9-carbonyloxy)ethyl]ammonium
SMILES	c1ccc2c(c1)C(c3ccccc3O2)C(=O)OCC[N+](C)(CC)CC
Canonical_SMILES	CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C
InChI	1/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
InChI_3D	1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1
AuxInfo	1/0/N:15,16,17,18,19,1,2,3,4,5,6,7,8,20,21,9,10,11,12,14,13,22,23,25,24/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:22+1/rA:51nCCCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9s10s13;;;;s15;s16;;s20;s17s18s19s20;d13;s11s12;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;1.7358,0,0;3.4735,.0022,0;1.7371,-1.0057,0;3.4738,-1.0059,0;1.4712,1.843,0;2.6012,.5067,0;-1.6546,3.7833,0;1.3997,6.3661,0;-.7732,5.8383,0;-.8911,4.429,0;.6361,5.7204,0;.5182,4.3111,0;1.1639,3.5476,0;-.1275,5.0747,0;.4871,1.6656,0;2.6038,-1.5046,0;1.8097,2.784,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;2.922,.8902,0;-1.9775,4.1651,0;-1.3318,3.4015,0;-2.0364,3.4605,0;1.0769,6.7479,0;1.7815,6.689,0;1.7226,5.9843,0;-.3914,6.1612,0;-1.155,5.5155,0;-1.096,6.2201,0;-.5682,4.0472,0;-1.2139,4.8108,0;.3133,6.1022,0;.959,5.3386,0;.1364,3.9883,0;.9,4.634,0;.7822,3.2247,0;1.5457,3.8704,0;
Duplicates	DB00940
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00940.sdf