CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110740_p0 (11622)

Formula C₁₉H₂₅NO

MW 283.41

InChIKey OPIZIKOWMQZFRG-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.4621

PSA 35.25

MR 89.2884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.3099

PM7_Total_Energy_ev -3152.74503

PM7_Electronic_Energy_ev -22943.27154

PM7_Dipole_Debye 2.71793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 357.39

PM7_COSMO_Volue_cubic_ang 384.28

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 8.967

PM7_Global_Hardness_ev 4.4835

PM7_Global_Softness_ev 0.2230400356864057

PM7_Chemical_Potential_ev -4.3235

PM7_Electronigativity_ev 4.3235

PM7_Back_Donation_Energy_ev -1.120875

PM7_Electrophilicity_ev 2.084604912456786

OPENEYE_Name 2-[2-methoxy-4-(4-phenylbutyl)phenyl]ethanamine

SMILES c1ccc(cc1)CCCCc2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)CCCCc1ccccc1

InChI 1/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3

InChI_3D 1S/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3

AuxInfo 1/0/N:13,1,2,3,17,18,4,5,14,15,6,7,16,19,8,9,10,11,12,20,21/E:(3,4)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15s17;s16;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,7.5117,0;.8697,8.5117,0;-.8698,7.5143,0;0,2.0104,0;0,7.0104,0;-.0001,9.0156,0;-.8743,8.5194,0;-2.6063,8.5219,0;0,3.0104,0;0,6.0104,0;.0043,10.0155,0;0,4.0104,0;0,5.0104,0;.0087,11.0155,0;.0131,12.0155,0;-1.7396,9.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,7.261,0;1.3034,8.7604,0;-1.3024,7.2636,0;-2.357,8.0885,0;-2.8557,8.9553,0;-3.0397,8.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.5043,10.0133,0;-.4957,10.0177,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5087,11.0133,0;-.4913,11.0177,0;.4472,12.2636,0;-.4188,12.2674,0;

Duplicates CHEMBL110740_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.sdf

Formula	C₁₉H₂₅NO
MW	283.41
InChIKey	OPIZIKOWMQZFRG-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.4621
PSA	35.25
MR	89.2884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.3099
PM7_Total_Energy_ev	-3152.74503
PM7_Electronic_Energy_ev	-22943.27154
PM7_Dipole_Debye	2.71793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	357.39
PM7_COSMO_Volue_cubic_ang	384.28
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	8.967
PM7_Global_Hardness_ev	4.4835
PM7_Global_Softness_ev	0.2230400356864057
PM7_Chemical_Potential_ev	-4.3235
PM7_Electronigativity_ev	4.3235
PM7_Back_Donation_Energy_ev	-1.120875
PM7_Electrophilicity_ev	2.084604912456786
OPENEYE_Name	2-[2-methoxy-4-(4-phenylbutyl)phenyl]ethanamine
SMILES	c1ccc(cc1)CCCCc2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)CCCCc1ccccc1
InChI	1/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3
InChI_3D	1S/C19H25NO/c1-21-19-15-17(11-12-18(19)13-14-20)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-12,15H,5-6,9-10,13-14,20H2,1H3
AuxInfo	1/0/N:13,1,2,3,17,18,4,5,14,15,6,7,16,19,8,9,10,11,12,20,21/E:(3,4)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s9;s10;s11;s14;s15s17;s16;s19;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,7.5117,0;.8697,8.5117,0;-.8698,7.5143,0;0,2.0104,0;0,7.0104,0;-.0001,9.0156,0;-.8743,8.5194,0;-2.6063,8.5219,0;0,3.0104,0;0,6.0104,0;.0043,10.0155,0;0,4.0104,0;0,5.0104,0;.0087,11.0155,0;.0131,12.0155,0;-1.7396,9.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,7.261,0;1.3034,8.7604,0;-1.3024,7.2636,0;-2.357,8.0885,0;-2.8557,8.9553,0;-3.0397,8.2725,0;.5,3.0104,0;-.5,3.0104,0;-.5,6.0104,0;.5,6.0104,0;.5043,10.0133,0;-.4957,10.0177,0;.5,4.0104,0;-.5,4.0104,0;-.5,5.0104,0;.5,5.0104,0;.5087,11.0133,0;-.4913,11.0177,0;.4472,12.2636,0;-.4188,12.2674,0;
Duplicates	CHEMBL110740_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110740_p0.sdf