CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07258_p7 (6664)

Formula C₁₈H₂₃N₂O₂

MW 299.39

InChIKey QQRJWLDQBNAQCC-ZSLPVJPDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.79

PSA 46.79

MR 91.0385

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.49559

PM7_Total_Energy_ev -3476.8404

PM7_Electronic_Energy_ev -25304.30969

PM7_Dipole_Debye 28.29626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.733

PM7_LUMO_Energy_ev -4.167

PM7_COSMO_Area_square_ang 346.38

PM7_COSMO_Volue_cubic_ang 380.43

PM7_Electron_Affinity_ev 4.167

PM7_Ionization_Energy_ev 11.733

PM7_Energy_Gap_ev 7.566

PM7_Global_Hardness_ev 3.783

PM7_Global_Softness_ev 0.26434047052603754

PM7_Chemical_Potential_ev -7.95

PM7_Electronigativity_ev 7.95

PM7_Back_Donation_Energy_ev -0.94575

PM7_Electrophilicity_ev 8.353489294210943

OPENEYE_Name (~{R})-4-pyridyl-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]methanol

SMILES c1cc(ccc1C(c2ccncc2)O)OCC[NH+]3CCCC3

Canonical_SMILES O[C@@H](c1ccncc1)c1ccc(cc1)OCC[NH+]1CCCC1

InChI 1/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/p+1/fC18H23N2O2/h20H/q+1

InChI_3D 1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/p+1/t18-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s12;s12;s13;;s16;s9s10;s7d8;s14s15s16;s18;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s20;/rC:.8675,-3.2475,0;-.8675,-3.2475,0;.8675,-4.2527,0;-.8675,-4.2527,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-2.75,0;;0,-4.7604,0;3.2445,-9.2573,0;4.1976,-8.9498,0;2.6606,-8.4455,0;4.2022,-7.9483,0;1.7321,-6.7604,0;.866,-6.2604,0;0,-1,0;0,2.0104,0;3.2476,-7.6354,0;-1,-1,0;0,-5.7604,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4465,-9.7146,0;2.8105,-9.5056,0;4.6951,-8.8995,0;4.3001,-9.4392,0;2.2881,-8.779,0;2.2893,-8.1106,0;4.3078,-7.4595,0;4.6993,-8.0025,0;1.9821,-6.3274,0;1.4821,-7.1934,0;.616,-6.6934,0;1.116,-5.8274,0;.5,-1,0;-1.25,-1.433,0;3.4515,-7.1789,0;

Duplicates DB07258_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.sdf

Formula	C₁₈H₂₃N₂O₂
MW	299.39
InChIKey	QQRJWLDQBNAQCC-ZSLPVJPDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.79
PSA	46.79
MR	91.0385
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.49559
PM7_Total_Energy_ev	-3476.8404
PM7_Electronic_Energy_ev	-25304.30969
PM7_Dipole_Debye	28.29626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.733
PM7_LUMO_Energy_ev	-4.167
PM7_COSMO_Area_square_ang	346.38
PM7_COSMO_Volue_cubic_ang	380.43
PM7_Electron_Affinity_ev	4.167
PM7_Ionization_Energy_ev	11.733
PM7_Energy_Gap_ev	7.566
PM7_Global_Hardness_ev	3.783
PM7_Global_Softness_ev	0.26434047052603754
PM7_Chemical_Potential_ev	-7.95
PM7_Electronigativity_ev	7.95
PM7_Back_Donation_Energy_ev	-0.94575
PM7_Electrophilicity_ev	8.353489294210943
OPENEYE_Name	(~{R})-4-pyridyl-[4-(2-pyrrolidin-1-ium-1-ylethoxy)phenyl]methanol
SMILES	c1cc(ccc1C(c2ccncc2)O)OCC[NH+]3CCCC3
Canonical_SMILES	O[C@@H](c1ccncc1)c1ccc(cc1)OCC[NH+]1CCCC1
InChI	1/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/p+1/fC18H23N2O2/h20H/q+1
InChI_3D	1S/C18H22N2O2/c21-18(16-7-9-19-10-8-16)15-3-5-17(6-4-15)22-14-13-20-11-1-2-12-20/h3-10,18,21H,1-2,11-14H2/p+1/t18-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,6,7,8,14,15,16,17,9,10,11,18,19,20,21,22/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s5d6;s3d4;;s12;s12;s13;;s16;s9s10;s7d8;s14s15s16;s18;s11s17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;s20;/rC:.8675,-3.2475,0;-.8675,-3.2475,0;.8675,-4.2527,0;-.8675,-4.2527,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,-2.75,0;;0,-4.7604,0;3.2445,-9.2573,0;4.1976,-8.9498,0;2.6606,-8.4455,0;4.2022,-7.9483,0;1.7321,-6.7604,0;.866,-6.2604,0;0,-1,0;0,2.0104,0;3.2476,-7.6354,0;-1,-1,0;0,-5.7604,0;1.3001,-2.9969,0;-1.3001,-2.9969,0;1.3012,-4.5014,0;-1.3012,-4.5014,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.4465,-9.7146,0;2.8105,-9.5056,0;4.6951,-8.8995,0;4.3001,-9.4392,0;2.2881,-8.779,0;2.2893,-8.1106,0;4.3078,-7.4595,0;4.6993,-8.0025,0;1.9821,-6.3274,0;1.4821,-7.1934,0;.616,-6.6934,0;1.116,-5.8274,0;.5,-1,0;-1.25,-1.433,0;3.4515,-7.1789,0;
Duplicates	DB07258_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p7.sdf