CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195029_p0 (2537692)

Formula C₂₃H₃₃NO₂

MW 355.52

InChIKey ICRCEAHDEAHTSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.15

logP 4.8996

PSA 43.7

MR 110.205

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.01247

PM7_Total_Energy_ev -4047.47132

PM7_Electronic_Energy_ev -33766.64479

PM7_Dipole_Debye 3.20617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.567

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 431.13

PM7_COSMO_Volue_cubic_ang 492.98

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 8.567

PM7_Energy_Gap_ev 8.667

PM7_Global_Hardness_ev 4.3335

PM7_Global_Softness_ev 0.23076035537094727

PM7_Chemical_Potential_ev -4.2335

PM7_Electronigativity_ev 4.2335

PM7_Back_Donation_Energy_ev -1.083375

PM7_Electrophilicity_ev 2.067903801776855

OPENEYE_Name 2-[[benzyl(methyl)amino]methyl]-5-(8-hydroxyoctyl)phenol

SMILES c1ccc(cc1)CN(C)Cc2ccc(cc2O)CCCCCCCCO

Canonical_SMILES OCCCCCCCCc1ccc(c(c1)O)CN(Cc1ccccc1)C

InChI 1/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3

InChI_3D 1S/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3

AuxInfo 1/0/N:13,19,20,18,21,1,17,2,3,22,14,4,5,6,7,23,8,15,16,10,9,11,12,24,26,25/E:(8,9)(12,13)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s10;s9;s11;s14;s17;s18;s19;s20;s21;s22;s13s15s16;s12;s23;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;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,6.5157,0;1.7291,6.0156,0;3.467,5.0155,0;0,2.0104,0;3.4641,6.0207,0;1.732,5.0104,0;2.601,4.5053,0;-.866,4.5104,0;4.3279,6.5245,0;0,3.0104,0;.866,4.5104,0;5.1917,7.0283,0;6.0555,7.5321,0;6.9193,8.0359,0;7.7832,8.5398,0;8.647,9.0436,0;9.5108,9.5474,0;10.3746,10.0512,0;0,4.0104,0;2.604,3.5053,0;11.2384,10.555,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,7.0157,0;1.2957,6.2649,0;3.9015,4.7681,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;4.5798,6.0926,0;4.076,6.9564,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;5.4436,6.5964,0;4.9398,7.4602,0;6.3074,7.1002,0;5.8036,7.964,0;7.1712,7.604,0;6.6674,8.4679,0;8.0351,8.1078,0;7.5313,8.9717,0;8.8989,8.6117,0;8.3951,9.4755,0;9.7627,9.1155,0;9.2589,9.9793,0;10.6265,9.6193,0;10.1227,10.4831,0;2.1717,3.254,0;11.6725,10.3069,0;

Duplicates CHEMBL5195029_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.sdf

Formula	C₂₃H₃₃NO₂
MW	355.52
InChIKey	ICRCEAHDEAHTSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.15
logP	4.8996
PSA	43.7
MR	110.205
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.01247
PM7_Total_Energy_ev	-4047.47132
PM7_Electronic_Energy_ev	-33766.64479
PM7_Dipole_Debye	3.20617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.567
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	431.13
PM7_COSMO_Volue_cubic_ang	492.98
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	8.567
PM7_Energy_Gap_ev	8.667
PM7_Global_Hardness_ev	4.3335
PM7_Global_Softness_ev	0.23076035537094727
PM7_Chemical_Potential_ev	-4.2335
PM7_Electronigativity_ev	4.2335
PM7_Back_Donation_Energy_ev	-1.083375
PM7_Electrophilicity_ev	2.067903801776855
OPENEYE_Name	2-[[benzyl(methyl)amino]methyl]-5-(8-hydroxyoctyl)phenol
SMILES	c1ccc(cc1)CN(C)Cc2ccc(cc2O)CCCCCCCCO
Canonical_SMILES	OCCCCCCCCc1ccc(c(c1)O)CN(Cc1ccccc1)C
InChI	1/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3
InChI_3D	1S/C23H33NO2/c1-24(18-21-12-8-6-9-13-21)19-22-15-14-20(17-23(22)26)11-7-4-2-3-5-10-16-25/h6,8-9,12-15,17,25-26H,2-5,7,10-11,16,18-19H2,1H3
AuxInfo	1/0/N:13,19,20,18,21,1,17,2,3,22,14,4,5,6,7,23,8,15,16,10,9,11,12,24,26,25/E:(8,9)(12,13)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s7;s8d11;;s10;s9;s11;s14;s17;s18;s19;s20;s21;s22;s13s15s16;s12;s23;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;s21;s21;s22;s22;s23;s23;s25;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5951,6.5157,0;1.7291,6.0156,0;3.467,5.0155,0;0,2.0104,0;3.4641,6.0207,0;1.732,5.0104,0;2.601,4.5053,0;-.866,4.5104,0;4.3279,6.5245,0;0,3.0104,0;.866,4.5104,0;5.1917,7.0283,0;6.0555,7.5321,0;6.9193,8.0359,0;7.7832,8.5398,0;8.647,9.0436,0;9.5108,9.5474,0;10.3746,10.0512,0;0,4.0104,0;2.604,3.5053,0;11.2384,10.555,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5936,7.0157,0;1.2957,6.2649,0;3.9015,4.7681,0;-.616,4.9434,0;-1.116,4.0774,0;-1.299,4.7604,0;4.5798,6.0926,0;4.076,6.9564,0;.5,3.0104,0;-.5,3.0104,0;.616,4.9434,0;1.116,4.0774,0;5.4436,6.5964,0;4.9398,7.4602,0;6.3074,7.1002,0;5.8036,7.964,0;7.1712,7.604,0;6.6674,8.4679,0;8.0351,8.1078,0;7.5313,8.9717,0;8.8989,8.6117,0;8.3951,9.4755,0;9.7627,9.1155,0;9.2589,9.9793,0;10.6265,9.6193,0;10.1227,10.4831,0;2.1717,3.254,0;11.6725,10.3069,0;
Duplicates	CHEMBL5195029_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195029_p0.sdf