CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07260_p0 (6667)

Formula C₁₈H₂₂N₂O

MW 282.38

InChIKey HITMFLNAOQIZSN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.4

logP 3.8313

PSA 33.29

MR 90.5574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.08342

PM7_Total_Energy_ev -3174.52274

PM7_Electronic_Energy_ev -22444.50318

PM7_Dipole_Debye 1.61501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.65

PM7_LUMO_Energy_ev -0.144

PM7_COSMO_Area_square_ang 341.48

PM7_COSMO_Volue_cubic_ang 364.82

PM7_Electron_Affinity_ev 0.144

PM7_Ionization_Energy_ev 7.65

PM7_Energy_Gap_ev 7.506

PM7_Global_Hardness_ev 3.753

PM7_Global_Softness_ev 0.2664535038635758

PM7_Chemical_Potential_ev -3.897

PM7_Electronigativity_ev 3.897

PM7_Back_Donation_Energy_ev -0.93825

PM7_Electrophilicity_ev 2.0232625899280574

OPENEYE_Name ~{N}-benzyl-4-[[(2~{R})-pyrrolidin-2-yl]methoxy]aniline

SMILES c1ccc(cc1)CNc2ccc(cc2)OCC3CCCN3

Canonical_SMILES C1CN[C@H](C1)COc1ccc(cc1)NCc1ccccc1

InChI 1/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2

InChI_3D 1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

AuxInfo 1/0/N:1,2,3,13,4,5,14,6,7,8,9,15,17,18,10,11,16,12,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s10;s16;s15s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:8.7101,6.7986,0;9.2117,5.9335,0;7.7101,6.8026,0;8.7082,5.0635,0;7.2066,5.9326,0;5.2028,2.4617,0;5.2047,4.1967,0;4.1976,2.4628,0;4.1995,4.1978,0;7.7031,5.0586,0;5.7012,3.3287,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2022,4.1931,0;2.1899,2.4664,0;.5008,1.5426,0;6.7012,3.3276,0;2.6908,3.3319,0;8.9606,7.2314,0;9.7117,5.9337,0;7.4612,7.2362,0;8.959,4.6309,0;6.7066,5.9346,0;5.453,2.0288,0;5.4557,4.6291,0;3.9484,2.0293,0;3.9512,4.6318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.6349,3.9427,0;6.7694,4.4436,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;6.9508,2.8944,0;

Duplicates DB07260_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.sdf

Formula	C₁₈H₂₂N₂O
MW	282.38
InChIKey	HITMFLNAOQIZSN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.4
logP	3.8313
PSA	33.29
MR	90.5574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.08342
PM7_Total_Energy_ev	-3174.52274
PM7_Electronic_Energy_ev	-22444.50318
PM7_Dipole_Debye	1.61501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.65
PM7_LUMO_Energy_ev	-0.144
PM7_COSMO_Area_square_ang	341.48
PM7_COSMO_Volue_cubic_ang	364.82
PM7_Electron_Affinity_ev	0.144
PM7_Ionization_Energy_ev	7.65
PM7_Energy_Gap_ev	7.506
PM7_Global_Hardness_ev	3.753
PM7_Global_Softness_ev	0.2664535038635758
PM7_Chemical_Potential_ev	-3.897
PM7_Electronigativity_ev	3.897
PM7_Back_Donation_Energy_ev	-0.93825
PM7_Electrophilicity_ev	2.0232625899280574
OPENEYE_Name	~{N}-benzyl-4-[[(2~{R})-pyrrolidin-2-yl]methoxy]aniline
SMILES	c1ccc(cc1)CNc2ccc(cc2)OCC3CCCN3
Canonical_SMILES	C1CN[C@H](C1)COc1ccc(cc1)NCc1ccccc1
InChI	1/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2
InChI_3D	1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1
AuxInfo	1/0/N:1,2,3,13,4,5,14,6,7,8,9,15,17,18,10,11,16,12,19,20,21/E:(2,3)(5,6)(8,9)(10,11)/rA:43cCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s13;s13;s14;s10;s16;s15s16;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;s19;s20;/rC:8.7101,6.7986,0;9.2117,5.9335,0;7.7101,6.8026,0;8.7082,5.0635,0;7.2066,5.9326,0;5.2028,2.4617,0;5.2047,4.1967,0;4.1976,2.4628,0;4.1995,4.1978,0;7.7031,5.0586,0;5.7012,3.3287,0;3.6908,3.3308,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;7.2022,4.1931,0;2.1899,2.4664,0;.5008,1.5426,0;6.7012,3.3276,0;2.6908,3.3319,0;8.9606,7.2314,0;9.7117,5.9337,0;7.4612,7.2362,0;8.959,4.6309,0;6.7066,5.9346,0;5.453,2.0288,0;5.4557,4.6291,0;3.9484,2.0293,0;3.9512,4.6318,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;7.6349,3.9427,0;6.7694,4.4436,0;1.7572,2.7169,0;2.6227,2.216,0;.5,2.0426,0;6.9508,2.8944,0;
Duplicates	DB07260_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07260_p0.sdf