CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04905_p0 (5257)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey NFIXBCVWIPOYCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 3

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 4.56

logP 3.998

PSA 12.47

MR 89.318

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.18758

PM7_Total_Energy_ev -3152.17636

PM7_Electronic_Energy_ev -23135.31515

PM7_Dipole_Debye 1.63206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.774

PM7_LUMO_Energy_ev 0.219

PM7_COSMO_Area_square_ang 352.32

PM7_COSMO_Volue_cubic_ang 386.2

PM7_Electron_Affinity_ev -0.219

PM7_Ionization_Energy_ev 8.774

PM7_Energy_Gap_ev 8.993

PM7_Global_Hardness_ev 4.4965

PM7_Global_Softness_ev 0.2223951962637607

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -1.124125

PM7_Electrophilicity_ev 2.0345831480040033

OPENEYE_Name 2-(4-benzylphenoxy)-~{N},~{N}-diethyl-ethanamine

SMILES c1ccc(cc1)Cc2ccc(cc2)OCCN(CC)CC

Canonical_SMILES CCN(CCOc1ccc(cc1)Cc1ccccc1)CC

InChI 1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3

InChI_3D 1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3

AuxInfo 1/0/N:13,14,16,17,1,2,3,4,5,6,7,8,9,18,19,15,10,11,12,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11;s13;s14;;s18;s16s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;4.3301,7.5208,0;2.5981,10.5208,0;0,3.0104,0;3.4641,8.0208,0;2.5981,9.5208,0;1.732,8.0208,0;.866,7.5208,0;2.5981,8.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;4.0801,7.0878,0;4.5801,7.9538,0;4.7631,7.2708,0;2.0981,10.5208,0;3.0981,10.5208,0;2.5981,11.0208,0;.5,3.0104,0;-.5,3.0104,0;3.7141,8.4538,0;3.2141,7.5878,0;2.0981,9.5208,0;3.0981,9.5208,0;1.982,7.5878,0;1.482,8.4538,0;.616,7.9538,0;1.116,7.0878,0;

Duplicates DB04905_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	NFIXBCVWIPOYCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	3
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	4.56
logP	3.998
PSA	12.47
MR	89.318
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.18758
PM7_Total_Energy_ev	-3152.17636
PM7_Electronic_Energy_ev	-23135.31515
PM7_Dipole_Debye	1.63206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.774
PM7_LUMO_Energy_ev	0.219
PM7_COSMO_Area_square_ang	352.32
PM7_COSMO_Volue_cubic_ang	386.2
PM7_Electron_Affinity_ev	-0.219
PM7_Ionization_Energy_ev	8.774
PM7_Energy_Gap_ev	8.993
PM7_Global_Hardness_ev	4.4965
PM7_Global_Softness_ev	0.2223951962637607
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-1.124125
PM7_Electrophilicity_ev	2.0345831480040033
OPENEYE_Name	2-(4-benzylphenoxy)-~{N},~{N}-diethyl-ethanamine
SMILES	c1ccc(cc1)Cc2ccc(cc2)OCCN(CC)CC
Canonical_SMILES	CCN(CCOc1ccc(cc1)Cc1ccccc1)CC
InChI	1/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
InChI_3D	1S/C19H25NO/c1-3-20(4-2)14-15-21-19-12-10-18(11-13-19)16-17-8-6-5-7-9-17/h5-13H,3-4,14-16H2,1-2H3
AuxInfo	1/0/N:13,14,16,17,1,2,3,4,5,6,7,8,9,18,19,15,10,11,12,20,21/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:46nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s10s11;s13;s14;;s18;s16s17s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,4.5079,0;-.8675,4.5079,0;.8675,5.5131,0;-.8675,5.5131,0;0,2.0104,0;0,4.0104,0;0,6.0208,0;4.3301,7.5208,0;2.5981,10.5208,0;0,3.0104,0;3.4641,8.0208,0;2.5981,9.5208,0;1.732,8.0208,0;.866,7.5208,0;2.5981,8.5208,0;0,7.0208,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3001,4.2573,0;-1.3002,4.2573,0;1.3012,5.7618,0;-1.3012,5.7618,0;4.0801,7.0878,0;4.5801,7.9538,0;4.7631,7.2708,0;2.0981,10.5208,0;3.0981,10.5208,0;2.5981,11.0208,0;.5,3.0104,0;-.5,3.0104,0;3.7141,8.4538,0;3.2141,7.5878,0;2.0981,9.5208,0;3.0981,9.5208,0;1.982,7.5878,0;1.482,8.4538,0;.616,7.9538,0;1.116,7.0878,0;
Duplicates	DB04905_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04905_p0.sdf