CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13738_s0_p7 (11522)

Formula C₁₉H₃₃N₂O₂

MW 321.48

InChIKey RYOOHIUJEJZCFT-CXGXWEFFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.2222

PSA 46.15

MR 97.3324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.0712

PM7_Total_Energy_ev -3736.14085

PM7_Electronic_Energy_ev -30347.12519

PM7_Dipole_Debye 4.43294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.964

PM7_LUMO_Energy_ev -4.032

PM7_COSMO_Area_square_ang 405.43

PM7_COSMO_Volue_cubic_ang 448.52

PM7_Electron_Affinity_ev 4.032

PM7_Ionization_Energy_ev 11.964

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -7.998

PM7_Electronigativity_ev 7.998

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 8.064549167927384

OPENEYE_Name 2-(diethylamino)ethyl-[(1~{S})-2-isopentyloxy-2-oxo-1-phenyl-ethyl]ammonium

SMILES c1ccc(cc1)C(C(=O)OCCC(C)C)[NH2+]CCN(CC)CC

Canonical_SMILES CCN(CC[NH2+][C@@H](c1ccccc1)C(=O)OCCC(C)C)CC

InChI 1/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/p+1/fC19H33N2O2/h20H/q+1

InChI_3D 1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/p+1/t18-/m0/s1

AuxInfo 1/1/N:8,9,10,11,13,14,1,2,3,4,5,12,15,16,17,19,6,18,7,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;;s15;s12;s6s7;s10s11s12;s15s18;s13s14s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-5,1.2783,0;-5,4.7424,0;-1.866,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;-4.5,2.1444,0;-4.5,3.8764,0;-2,3.0104,0;-3,3.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,7.5104,0;-1,3.0104,0;-4,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.433,1.5283,0;-4.567,1.0283,0;-5.25,.8453,0;-5.433,4.4924,0;-4.567,4.9924,0;-5.25,5.1755,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.067,4.1264,0;-4.933,3.6264,0;-2,3.5104,0;-2,2.5104,0;-3,2.5104,0;-3,3.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.366,7.5104,0;-1,3.5104,0;-1,2.5104,0;

Duplicates DB13738_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.sdf

Formula	C₁₉H₃₃N₂O₂
MW	321.48
InChIKey	RYOOHIUJEJZCFT-CXGXWEFFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.2222
PSA	46.15
MR	97.3324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.0712
PM7_Total_Energy_ev	-3736.14085
PM7_Electronic_Energy_ev	-30347.12519
PM7_Dipole_Debye	4.43294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.964
PM7_LUMO_Energy_ev	-4.032
PM7_COSMO_Area_square_ang	405.43
PM7_COSMO_Volue_cubic_ang	448.52
PM7_Electron_Affinity_ev	4.032
PM7_Ionization_Energy_ev	11.964
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-7.998
PM7_Electronigativity_ev	7.998
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	8.064549167927384
OPENEYE_Name	2-(diethylamino)ethyl-[(1~{S})-2-isopentyloxy-2-oxo-1-phenyl-ethyl]ammonium
SMILES	c1ccc(cc1)C(C(=O)OCCC(C)C)[NH2+]CCN(CC)CC
Canonical_SMILES	CCN(CC[NH2+][C@@H](c1ccccc1)C(=O)OCCC(C)C)CC
InChI	1/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/p+1/fC19H33N2O2/h20H/q+1
InChI_3D	1S/C19H32N2O2/c1-5-21(6-2)14-13-20-18(17-10-8-7-9-11-17)19(22)23-15-12-16(3)4/h7-11,16,18,20H,5-6,12-15H2,1-4H3/p+1/t18-/m0/s1
AuxInfo	1/1/N:8,9,10,11,13,14,1,2,3,4,5,12,15,16,17,19,6,18,7,20,21,22,23/E:(1,2)(3,4)(5,6)(8,9)(10,11)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s8;s9;;s15;s12;s6s7;s10s11s12;s15s18;s13s14s16;d7;s7s17;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-5,1.2783,0;-5,4.7424,0;-1.866,7.5104,0;-.866,8.5104,0;-.866,6.5104,0;-4.5,2.1444,0;-4.5,3.8764,0;-2,3.0104,0;-3,3.0104,0;-.866,5.5104,0;0,3.0104,0;-.866,7.5104,0;-1,3.0104,0;-4,3.0104,0;.866,4.5104,0;-.866,4.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.433,1.5283,0;-4.567,1.0283,0;-5.25,.8453,0;-5.433,4.4924,0;-4.567,4.9924,0;-5.25,5.1755,0;-1.866,8.0104,0;-1.866,7.0104,0;-2.366,7.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-.866,9.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-4.067,1.8944,0;-4.933,2.3944,0;-4.067,4.1264,0;-4.933,3.6264,0;-2,3.5104,0;-2,2.5104,0;-3,2.5104,0;-3,3.5104,0;-.366,5.5104,0;-1.366,5.5104,0;.5,3.0104,0;-.366,7.5104,0;-1,3.5104,0;-1,2.5104,0;
Duplicates	DB13738_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13738_s0_p7.sdf