CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01616_p0 (1848)

Formula C₂₀H₂₇N

MW 281.44

InChIKey ZPFXAOWNKLFJDN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 4.5739

PSA 3.24

MR 92.44

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.11979

PM7_Total_Energy_ev -3007.14662

PM7_Electronic_Energy_ev -23643.76446

PM7_Dipole_Debye 2.25677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev 0.344

PM7_COSMO_Area_square_ang 351.35

PM7_COSMO_Volue_cubic_ang 403.13

PM7_Electron_Affinity_ev -0.344

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.961

PM7_Global_Hardness_ev 4.4805

PM7_Global_Softness_ev 0.22318937618569357

PM7_Chemical_Potential_ev -4.1365

PM7_Electronigativity_ev 4.1365

PM7_Back_Donation_Energy_ev -1.120125

PM7_Electrophilicity_ev 1.9094556690101552

OPENEYE_Name ~{N}-ethyl-3-phenyl-~{N}-(3-phenylpropyl)propan-1-amine

SMILES c1ccc(cc1)CCCN(CC)CCCc2ccccc2

Canonical_SMILES CCN(CCCc1ccccc1)CCCc1ccccc1

InChI 1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3

InChI_3D 1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3

AuxInfo 1/0/N:13,18,1,2,3,4,5,6,16,17,7,8,9,10,14,15,19,20,11,12,21/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:48nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;s15;s13;s16;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;5.2052,9.0156,0;-.8675,.4975,0;.8675,.4975,0;4.3406,9.5181,0;5.2081,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,9.0155,0;4.3375,7.513,0;0,2.0104,0;3.4641,8.0104,0;-1.7321,7.0104,0;0,3.0104,0;2.5981,7.5104,0;0,4.0104,0;1.732,7.0104,0;-.866,6.5104,0;0,5.0104,0;.866,6.5104,0;0,6.0104,0;0,-.5,0;5.6382,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,10.0181,0;5.6414,7.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,9.2668,0;4.339,7.013,0;-1.4821,7.4434,0;-1.9821,6.5774,0;-2.1651,7.2604,0;.5,3.0104,0;-.5,3.0104,0;2.3481,7.9434,0;2.8481,7.0774,0;.5,4.0104,0;-.5,4.0104,0;1.482,7.4434,0;1.982,6.5774,0;-1.116,6.0774,0;-.616,6.9434,0;.5,5.0104,0;-.5,5.0104,0;.616,6.9434,0;1.116,6.0774,0;

Duplicates DB01616_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.sdf

Formula	C₂₀H₂₇N
MW	281.44
InChIKey	ZPFXAOWNKLFJDN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	4.5739
PSA	3.24
MR	92.44
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.11979
PM7_Total_Energy_ev	-3007.14662
PM7_Electronic_Energy_ev	-23643.76446
PM7_Dipole_Debye	2.25677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	0.344
PM7_COSMO_Area_square_ang	351.35
PM7_COSMO_Volue_cubic_ang	403.13
PM7_Electron_Affinity_ev	-0.344
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.961
PM7_Global_Hardness_ev	4.4805
PM7_Global_Softness_ev	0.22318937618569357
PM7_Chemical_Potential_ev	-4.1365
PM7_Electronigativity_ev	4.1365
PM7_Back_Donation_Energy_ev	-1.120125
PM7_Electrophilicity_ev	1.9094556690101552
OPENEYE_Name	~{N}-ethyl-3-phenyl-~{N}-(3-phenylpropyl)propan-1-amine
SMILES	c1ccc(cc1)CCCN(CC)CCCc2ccccc2
Canonical_SMILES	CCN(CCCc1ccccc1)CCCc1ccccc1
InChI	1/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
InChI_3D	1S/C20H27N/c1-2-21(17-9-15-19-11-5-3-6-12-19)18-10-16-20-13-7-4-8-14-20/h3-8,11-14H,2,9-10,15-18H2,1H3
AuxInfo	1/0/N:13,18,1,2,3,4,5,6,16,17,7,8,9,10,14,15,19,20,11,12,21/E:(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)/rA:48nCCCCCCCCCCCCCCCCCCCCNHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;s11;s12;s14;s15;s13;s16;s17;s18s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;5.2052,9.0156,0;-.8675,.4975,0;.8675,.4975,0;4.3406,9.5181,0;5.2081,8.0156,0;-.8675,1.5027,0;.8675,1.5027,0;3.47,9.0155,0;4.3375,7.513,0;0,2.0104,0;3.4641,8.0104,0;-1.7321,7.0104,0;0,3.0104,0;2.5981,7.5104,0;0,4.0104,0;1.732,7.0104,0;-.866,6.5104,0;0,5.0104,0;.866,6.5104,0;0,6.0104,0;0,-.5,0;5.6382,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;4.3413,10.0181,0;5.6414,7.7662,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0378,9.2668,0;4.339,7.013,0;-1.4821,7.4434,0;-1.9821,6.5774,0;-2.1651,7.2604,0;.5,3.0104,0;-.5,3.0104,0;2.3481,7.9434,0;2.8481,7.0774,0;.5,4.0104,0;-.5,4.0104,0;1.482,7.4434,0;1.982,6.5774,0;-1.116,6.0774,0;-.616,6.9434,0;.5,5.0104,0;-.5,5.0104,0;.616,6.9434,0;1.116,6.0774,0;
Duplicates	DB01616_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/DB01616_p0.sdf