CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15827_m1_s0 (12625)

Formula C₂₂H₃₄NO

MW 328.52

InChIKey UTVSLCROIUPVOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.51

logP 4.617

PSA 9.23

MR 102.153

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.62648

PM7_Total_Energy_ev -3634.90933

PM7_Electronic_Energy_ev -33533.75996

PM7_Dipole_Debye 17.60619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.544

PM7_LUMO_Energy_ev -3.879

PM7_COSMO_Area_square_ang 367.74

PM7_COSMO_Volue_cubic_ang 454.58

PM7_Electron_Affinity_ev 3.879

PM7_Ionization_Energy_ev 11.544

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -7.7115

PM7_Electronigativity_ev 7.7115

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 7.758282093933464

OPENEYE_Name 2-[(1~{R})-1-[(1~{S},2~{R},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-ethoxy]ethyl-diethyl-methyl-ammonium

SMILES c1ccc(cc1)C(C2CC3C=CC2C3)(C)OCC[N+](C)(CC)CC

Canonical_SMILES CC[N+](CCO[C@@](c1ccccc1)([C@@H]1C[C@@H]2C[C@H]1C=C2)C)(CC)C

InChI 1/C22H34NO/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1

InChI_3D 1S/C22H34NO/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1/t18-,19+,21+,22-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,19,1,2,3,4,5,7,8,20,21,9,10,11,12,6,13,22,23,24/E:(1,2)(5,6)(8,9)(10,11)/CRV:23+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s9s10;s8s9;s10s12;;;;;s14;s15;;s20;s6s13s16;s17s18s19s20;s21s22;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.182,.0505,0;-6.8445,.9918,0;-6.5399,-.7162,0;-5.855,1.1683,0;-5.5503,-.5397,0;-5.2028,.4034,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-4.7466,-3.5783,0;-.8087,-2.876,0;-3.6556,1.6952,0;-2.6021,-4.2116,0;-3.7621,-3.4027,0;-1.7932,-3.0515,0;-2.9533,-2.2427,0;-3.1288,-1.2582,0;-3.48,.7107,0;-2.7777,-3.2271,0;-3.3044,-.2737,0;-7.6742,-.0373,0;-7.1672,1.3737,0;-6.7107,-1.1862,0;-5.6863,1.639,0;-5.2293,-.9231,0;.4336,-.249,0;.4337,1.2667,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-4.6588,-4.0705,0;-4.8344,-3.0861,0;-5.2388,-3.6661,0;-.7209,-3.3682,0;-.8965,-2.3837,0;-.3165,-2.7882,0;-4.1478,1.6074,0;-3.1634,1.783,0;-3.7434,2.1874,0;-2.1098,-4.1238,0;-3.0943,-4.2994,0;-2.5143,-4.7038,0;-3.8499,-2.9105,0;-3.6743,-3.8949,0;-1.7054,-3.5438,0;-1.881,-2.5593,0;-2.461,-2.1549,0;-3.4455,-2.3305,0;-3.6211,-1.346,0;-2.6366,-1.1704,0;

Duplicates DB15827_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.sdf

Formula	C₂₂H₃₄NO
MW	328.52
InChIKey	UTVSLCROIUPVOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.51
logP	4.617
PSA	9.23
MR	102.153
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.62648
PM7_Total_Energy_ev	-3634.90933
PM7_Electronic_Energy_ev	-33533.75996
PM7_Dipole_Debye	17.60619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.544
PM7_LUMO_Energy_ev	-3.879
PM7_COSMO_Area_square_ang	367.74
PM7_COSMO_Volue_cubic_ang	454.58
PM7_Electron_Affinity_ev	3.879
PM7_Ionization_Energy_ev	11.544
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-7.7115
PM7_Electronigativity_ev	7.7115
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	7.758282093933464
OPENEYE_Name	2-[(1~{R})-1-[(1~{S},2~{R},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]-1-phenyl-ethoxy]ethyl-diethyl-methyl-ammonium
SMILES	c1ccc(cc1)C(C2CC3C=CC2C3)(C)OCC[N+](C)(CC)CC
Canonical_SMILES	CC[N+](CCO[C@@](c1ccccc1)([C@@H]1C[C@@H]2C[C@H]1C=C2)C)(CC)C
InChI	1/C22H34NO/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1
InChI_3D	1S/C22H34NO/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18/h7-13,18-19,21H,5-6,14-17H2,1-4H3/q+1/t18-,19+,21+,22-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,19,1,2,3,4,5,7,8,20,21,9,10,11,12,6,13,22,23,24/E:(1,2)(5,6)(8,9)(10,11)/CRV:23+1/rA:58cCCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;s7s9s10;s8s9;s10s12;;;;;s14;s15;;s20;s6s13s16;s17s18s19s20;s21s22;s1;s2;s3;s4;s5;s7;s8;s9;s9;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-7.182,.0505,0;-6.8445,.9918,0;-6.5399,-.7162,0;-5.855,1.1683,0;-5.5503,-.5397,0;-5.2028,.4034,0;;0,1.018,0;-.4473,.4988,0;-1.7572,0,0;-.8638,-.5038,0;-.8786,1.5322,0;-1.7572,1.018,0;-4.7466,-3.5783,0;-.8087,-2.876,0;-3.6556,1.6952,0;-2.6021,-4.2116,0;-3.7621,-3.4027,0;-1.7932,-3.0515,0;-2.9533,-2.2427,0;-3.1288,-1.2582,0;-3.48,.7107,0;-2.7777,-3.2271,0;-3.3044,-.2737,0;-7.6742,-.0373,0;-7.1672,1.3737,0;-6.7107,-1.1862,0;-5.6863,1.639,0;-5.2293,-.9231,0;.4336,-.249,0;.4337,1.2667,0;-.0511,.8038,0;-.0506,.1945,0;-1.925,-.471,0;-2.2499,.0852,0;-.8602,-1.0038,0;-.8786,2.0322,0;-1.9301,1.4872,0;-4.6588,-4.0705,0;-4.8344,-3.0861,0;-5.2388,-3.6661,0;-.7209,-3.3682,0;-.8965,-2.3837,0;-.3165,-2.7882,0;-4.1478,1.6074,0;-3.1634,1.783,0;-3.7434,2.1874,0;-2.1098,-4.1238,0;-3.0943,-4.2994,0;-2.5143,-4.7038,0;-3.8499,-2.9105,0;-3.6743,-3.8949,0;-1.7054,-3.5438,0;-1.881,-2.5593,0;-2.461,-2.1549,0;-3.4455,-2.3305,0;-3.6211,-1.346,0;-2.6366,-1.1704,0;
Duplicates	DB15827_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15827_m1_s0.sdf