CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07258_p0 (6663)

Formula C₁₈H₂₂N₂O₂

MW 298.38

InChIKey QQRJWLDQBNAQCC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.5758

PSA 45.59

MR 90.0758

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.33628

PM7_Total_Energy_ev -3469.8409

PM7_Electronic_Energy_ev -24918.33143

PM7_Dipole_Debye 5.47264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -0.16

PM7_COSMO_Area_square_ang 344.41

PM7_COSMO_Volue_cubic_ang 375.66

PM7_Electron_Affinity_ev 0.16

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 8.923

PM7_Global_Hardness_ev 4.4615

PM7_Global_Softness_ev 0.2241398632746834

PM7_Chemical_Potential_ev -4.6215

PM7_Electronigativity_ev 4.6215

PM7_Back_Donation_Energy_ev -1.115375

PM7_Electrophilicity_ev 2.393618990249916

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

SMILES c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3

Canonical_SMILES O[C@@H](c1ccncc1)c1ccc(cc1)OCCN1CCCC1

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

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/t18-/m1/s1

AuxInfo 1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.6818,-8.4671,0;4.1838,-7.6005,0;2.7046,-8.2551,0;3.5166,-6.8536,0;1.7321,-6.7604,0;.866,-6.2604,0;0,-1,0;0,2.0104,0;2.5981,-7.2604,0;-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;4.138,-8.6715,0;3.5257,-8.9421,0;4.5196,-7.23,0;4.5877,-7.8953,0;2.6512,-8.7523,0;2.2046,-8.2551,0;3.2677,-6.4199,0;3.9221,-6.561,0;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;

Duplicates DB07258_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.sdf

Formula	C₁₈H₂₂N₂O₂
MW	298.38
InChIKey	QQRJWLDQBNAQCC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.5758
PSA	45.59
MR	90.0758
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.33628
PM7_Total_Energy_ev	-3469.8409
PM7_Electronic_Energy_ev	-24918.33143
PM7_Dipole_Debye	5.47264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-0.16
PM7_COSMO_Area_square_ang	344.41
PM7_COSMO_Volue_cubic_ang	375.66
PM7_Electron_Affinity_ev	0.16
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	8.923
PM7_Global_Hardness_ev	4.4615
PM7_Global_Softness_ev	0.2241398632746834
PM7_Chemical_Potential_ev	-4.6215
PM7_Electronigativity_ev	4.6215
PM7_Back_Donation_Energy_ev	-1.115375
PM7_Electrophilicity_ev	2.393618990249916
OPENEYE_Name	(~{R})-4-pyridyl-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
SMILES	c1cc(ccc1C(c2ccncc2)O)OCCN3CCCC3
Canonical_SMILES	O[C@@H](c1ccncc1)c1ccc(cc1)OCCN1CCCC1
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
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/t18-/m1/s1
AuxInfo	1/0/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)/rA:44cCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.6818,-8.4671,0;4.1838,-7.6005,0;2.7046,-8.2551,0;3.5166,-6.8536,0;1.7321,-6.7604,0;.866,-6.2604,0;0,-1,0;0,2.0104,0;2.5981,-7.2604,0;-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;4.138,-8.6715,0;3.5257,-8.9421,0;4.5196,-7.23,0;4.5877,-7.8953,0;2.6512,-8.7523,0;2.2046,-8.2551,0;3.2677,-6.4199,0;3.9221,-6.561,0;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;
Duplicates	DB07258_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07258_p0.sdf