CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110802_p0 (11691)

Formula C₂₀H₂₃NO

MW 293.41

InChIKey NNSCYTVKHDKQOO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 5

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 4.58

logP 4.2711

PSA 35.25

MR 92.2574

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.31225

PM7_Total_Energy_ev -3246.91032

PM7_Electronic_Energy_ev -23331.51263

PM7_Dipole_Debye 2.40907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -0.162

PM7_COSMO_Area_square_ang 367.28

PM7_COSMO_Volue_cubic_ang 390.72

PM7_Electron_Affinity_ev 0.162

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.477

PM7_Electronigativity_ev 4.477

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.3225410196987255

OPENEYE_Name 2-[2-methoxy-4-(5-phenylpent-1-ynyl)phenyl]ethanamine

SMILES C(#CCCCc1ccccc1)c2ccc(c(c2)OC)CCN

Canonical_SMILES NCCc1ccc(cc1OC)C#CCCCc1ccccc1

InChI 1/C20H23NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6,10,14-15,21H2,1H3

InChI_3D 1S/C20H23NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6,10,14-15,21H2,1H3

AuxInfo 1/0/N:15,3,16,4,5,19,2,7,8,17,1,6,9,18,20,10,12,11,13,14,21,22/E:(4,5)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s2;s12;s13;s16s17;s18;s20;s14s15;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,7.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8653,8.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,9.5117,0;.8698,8.5143,0;0,8.0104,0;0,2.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,5.0104,0;0,3.0104,0;-.0043,11.0155,0;0,4.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,8.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.4472,13.2636,0;.4188,13.2674,0;

Duplicates CHEMBL110802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.sdf

Formula	C₂₀H₂₃NO
MW	293.41
InChIKey	NNSCYTVKHDKQOO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	5
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	4.58
logP	4.2711
PSA	35.25
MR	92.2574
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.31225
PM7_Total_Energy_ev	-3246.91032
PM7_Electronic_Energy_ev	-23331.51263
PM7_Dipole_Debye	2.40907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-0.162
PM7_COSMO_Area_square_ang	367.28
PM7_COSMO_Volue_cubic_ang	390.72
PM7_Electron_Affinity_ev	0.162
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.477
PM7_Electronigativity_ev	4.477
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.3225410196987255
OPENEYE_Name	2-[2-methoxy-4-(5-phenylpent-1-ynyl)phenyl]ethanamine
SMILES	C(#CCCCc1ccccc1)c2ccc(c(c2)OC)CCN
Canonical_SMILES	NCCc1ccc(cc1OC)C#CCCCc1ccccc1
InChI	1/C20H23NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6,10,14-15,21H2,1H3
InChI_3D	1S/C20H23NO/c1-22-20-16-18(12-13-19(20)14-15-21)11-7-3-6-10-17-8-4-2-5-9-17/h2,4-5,8-9,12-13,16H,3,6,10,14-15,21H2,1H3
AuxInfo	1/0/N:15,3,16,4,5,19,2,7,8,17,1,6,9,18,20,10,12,11,13,14,21,22/E:(4,5)(8,9)/rA:45nCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;s4;d5;d6;;s1s6d10;d7s8;s9;s10d13;;s2;s12;s13;s16s17;s18;s20;s14s15;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:0,7.0104,0;0,6.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8653,8.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8697,9.5117,0;.8698,8.5143,0;0,8.0104,0;0,2.0104,0;.0001,10.0156,0;.8743,9.5194,0;2.6063,9.5219,0;0,5.0104,0;0,3.0104,0;-.0043,11.0155,0;0,4.0104,0;-.0087,12.0155,0;-.0131,13.0155,0;1.7396,10.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.298,8.261,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3034,9.7604,0;1.3024,8.2636,0;2.3569,9.0885,0;2.8557,9.9553,0;3.0397,9.2725,0;-.5,5.0104,0;.5,5.0104,0;.5,3.0104,0;-.5,3.0104,0;-.5043,11.0133,0;.4957,11.0177,0;-.5,4.0104,0;.5,4.0104,0;-.5087,12.0133,0;.4913,12.0177,0;-.4472,13.2636,0;.4188,13.2674,0;
Duplicates	CHEMBL110802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p0.sdf