CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110802_p7 (11692)

Formula C₂₀H₂₄NO

MW 294.42

InChIKey NNSCYTVKHDKQOO-YPIOZKOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 2.854

PSA 36.87

MR 93.5151

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 187.55928

PM7_Total_Energy_ev -3254.06131

PM7_Electronic_Energy_ev -23631.93832

PM7_Dipole_Debye 29.3384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.857

PM7_LUMO_Energy_ev -3.635

PM7_COSMO_Area_square_ang 367.85

PM7_COSMO_Volue_cubic_ang 393.32

PM7_Electron_Affinity_ev 3.635

PM7_Ionization_Energy_ev 10.857

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -7.246

PM7_Electronigativity_ev 7.246

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 7.270079756300194

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

SMILES C(#CCCCc1ccccc1)c2ccc(c(c2)OC)CC[NH3+]

Canonical_SMILES COc1cc(C#CCCCc2ccccc2)ccc1CC[NH3+]

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/p+1/fC20H24NO/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.5131,13.0133,0;.4869,13.0177,0;-.0153,13.5155,0;

Duplicates CHEMBL110802_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.sdf

Formula	C₂₀H₂₄NO
MW	294.42
InChIKey	NNSCYTVKHDKQOO-YPIOZKOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	2.854
PSA	36.87
MR	93.5151
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	187.55928
PM7_Total_Energy_ev	-3254.06131
PM7_Electronic_Energy_ev	-23631.93832
PM7_Dipole_Debye	29.3384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.857
PM7_LUMO_Energy_ev	-3.635
PM7_COSMO_Area_square_ang	367.85
PM7_COSMO_Volue_cubic_ang	393.32
PM7_Electron_Affinity_ev	3.635
PM7_Ionization_Energy_ev	10.857
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-7.246
PM7_Electronigativity_ev	7.246
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	7.270079756300194
OPENEYE_Name	2-[2-methoxy-4-(5-phenylpent-1-ynyl)phenyl]ethylammonium
SMILES	C(#CCCCc1ccccc1)c2ccc(c(c2)OC)CC[NH3+]
Canonical_SMILES	COc1cc(C#CCCCc2ccccc2)ccc1CC[NH3+]
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/p+1/fC20H24NO/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-.5131,13.0133,0;.4869,13.0177,0;-.0153,13.5155,0;
Duplicates	CHEMBL110802_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110802_p7.sdf