CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13479_p0 (11233)

Formula C₁₉H₂₄N₂

MW 280.41

InChIKey MXHODDGKGSGCDI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 4.18

logP 3.7269

PSA 6.48

MR 93.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.31955

PM7_Total_Energy_ev -3029.04415

PM7_Electronic_Energy_ev -23918.22295

PM7_Dipole_Debye 2.52753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.947

PM7_LUMO_Energy_ev 0.116

PM7_COSMO_Area_square_ang 328.13

PM7_COSMO_Volue_cubic_ang 375.33

PM7_Electron_Affinity_ev -0.116

PM7_Ionization_Energy_ev 7.947

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -3.9155

PM7_Electronigativity_ev 3.9155

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 1.9014188577452562

OPENEYE_Name ~{N}-benzyl-~{N}-(2-pyrrolidin-1-ylethyl)aniline

SMILES c1ccc(cc1)CN(c2ccccc2)CCN3CCCC3

Canonical_SMILES c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1

InChI 1/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2

InChI_3D 1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2

AuxInfo 1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,18,19,17,11,12,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11;;s18;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.9663,6.5531,0;-2.1132,6.0438,0;3.9707,5.5531,0;3.1009,7.0543,0;-1.2493,6.5477,0;-2.1145,5.0438,0;3.1009,5.0492,0;2.2311,6.5504,0;-.378,6.0464,0;-1.2432,4.5425,0;2.2267,5.5452,0;-.3706,5.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;4.3989,6.8038,0;-2.5466,6.2931,0;4.4044,5.3044,0;3.1008,7.5543,0;-1.2508,7.0477,0;-2.5475,4.7937,0;3.1032,4.5492,0;1.7985,6.801,0;.0538,6.2983,0;-1.244,4.0425,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.6121,4.6113,0;1.1108,5.4766,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates DB13479_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.sdf

Formula	C₁₉H₂₄N₂
MW	280.41
InChIKey	MXHODDGKGSGCDI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	4.18
logP	3.7269
PSA	6.48
MR	93.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.31955
PM7_Total_Energy_ev	-3029.04415
PM7_Electronic_Energy_ev	-23918.22295
PM7_Dipole_Debye	2.52753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.947
PM7_LUMO_Energy_ev	0.116
PM7_COSMO_Area_square_ang	328.13
PM7_COSMO_Volue_cubic_ang	375.33
PM7_Electron_Affinity_ev	-0.116
PM7_Ionization_Energy_ev	7.947
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-3.9155
PM7_Electronigativity_ev	3.9155
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	1.9014188577452562
OPENEYE_Name	~{N}-benzyl-~{N}-(2-pyrrolidin-1-ylethyl)aniline
SMILES	c1ccc(cc1)CN(c2ccccc2)CCN3CCCC3
Canonical_SMILES	c1ccc(cc1)N(Cc1ccccc1)CCN1CCCC1
InChI	1/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2
InChI_3D	1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2
AuxInfo	1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,15,16,18,19,17,11,12,20,21/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:45cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s13;s13;s14;s11;;s18;s15s16s18;s12s17s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.9663,6.5531,0;-2.1132,6.0438,0;3.9707,5.5531,0;3.1009,7.0543,0;-1.2493,6.5477,0;-2.1145,5.0438,0;3.1009,5.0492,0;2.2311,6.5504,0;-.378,6.0464,0;-1.2432,4.5425,0;2.2267,5.5452,0;-.3706,5.0413,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.3615,5.0439,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;.4962,4.5426,0;4.3989,6.8038,0;-2.5466,6.2931,0;4.4044,5.3044,0;3.1008,7.5543,0;-1.2508,7.0477,0;-2.5475,4.7937,0;3.1032,4.5492,0;1.7985,6.801,0;.0538,6.2983,0;-1.244,4.0425,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;1.6121,4.6113,0;1.1108,5.4766,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	DB13479_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13479_p0.sdf