CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186504_s0 (2528358)

Formula C₂₄H₂₃NO₃

MW 373.45

InChIKey QOZJQFWNIXDYHX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 4.9408

PSA 59.42

MR 110.588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.1407

PM7_Total_Energy_ev -4330.82652

PM7_Electronic_Energy_ev -37518.08681

PM7_Dipole_Debye 2.66782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.411

PM7_COSMO_Area_square_ang 375.56

PM7_COSMO_Volue_cubic_ang 462.97

PM7_Electron_Affinity_ev 0.411

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.5355

PM7_Electronigativity_ev 4.5355

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.4937277548793793

OPENEYE_Name [(9~{R})-5-hydroxy-8-methyl-1-(4-methyl-2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1cc-2c(c(c1)c3cc(ccn3)C)CC(c4c2c(ccc4C)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(C)ccc2O)c1nccc(c1)C

InChI 1/C24H23NO3/c1-14-9-10-25-21(11-14)18-5-4-6-19-20(18)12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(19)23/h4-11,17,27H,12-13H2,1-3H3

InChI_3D 1S/C24H23NO3/c1-14-9-10-25-21(11-14)18-5-4-6-19-20(18)12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(19)23/h4-11,17,27H,12-13H2,1-3H3/t17-/m0/s1

AuxInfo 1/0/N:22,21,23,1,3,2,4,5,6,8,7,19,24,15,14,18,20,10,9,12,17,16,13,11,25,26,27,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s9;d9s10;s11;s4d13;s6d7;s5d11;s7s10;;s12;s13s19;s14;s15;s18;s20;s8d17;d18;s16;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:3.4747,1.9955,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;3.4877,6.0302,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6083,3.5017,0;1.735,2.0001,0;2.6149,4.5141,0;1.7365,3.0002,0;1.7375,5.0192,0;1.7314,6.0287,0;;3.4862,5.0186,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;.8583,4.5156,0;.864,6.5263,0;0,-1,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;-2.1519,5.7411,0;4.3521,4.5185,0;-1.8495,4.0356,0;3.9071,1.7444,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;3.9207,6.2802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;.6879,4.9857,0;1.1128,6.96,0;.6152,6.0926,0;.4303,6.7751,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;

Duplicates CHEMBL5186504_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.sdf

Formula	C₂₄H₂₃NO₃
MW	373.45
InChIKey	QOZJQFWNIXDYHX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	4.9408
PSA	59.42
MR	110.588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.1407
PM7_Total_Energy_ev	-4330.82652
PM7_Electronic_Energy_ev	-37518.08681
PM7_Dipole_Debye	2.66782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.411
PM7_COSMO_Area_square_ang	375.56
PM7_COSMO_Volue_cubic_ang	462.97
PM7_Electron_Affinity_ev	0.411
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.5355
PM7_Electronigativity_ev	4.5355
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.4937277548793793
OPENEYE_Name	[(9~{R})-5-hydroxy-8-methyl-1-(4-methyl-2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1cc-2c(c(c1)c3cc(ccn3)C)CC(c4c2c(ccc4C)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(cccc2c2c1c(C)ccc2O)c1nccc(c1)C
InChI	1/C24H23NO3/c1-14-9-10-25-21(11-14)18-5-4-6-19-20(18)12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(19)23/h4-11,17,27H,12-13H2,1-3H3
InChI_3D	1S/C24H23NO3/c1-14-9-10-25-21(11-14)18-5-4-6-19-20(18)12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(19)23/h4-11,17,27H,12-13H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:22,21,23,1,3,2,4,5,6,8,7,19,24,15,14,18,20,10,9,12,17,16,13,11,25,26,27,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s2;d3;s9;d9s10;s11;s4d13;s6d7;s5d11;s7s10;;s12;s13s19;s14;s15;s18;s20;s8d17;d18;s16;s18s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s27;/rC:3.4747,1.9955,0;3.4784,3.0032,0;2.603,1.4938,0;2.6102,6.5353,0;3.4877,6.0302,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;2.6083,3.5017,0;1.735,2.0001,0;2.6149,4.5141,0;1.7365,3.0002,0;1.7375,5.0192,0;1.7314,6.0287,0;;3.4862,5.0186,0;.8675,1.5027,0;-2.493,4.8011,0;.8614,3.5071,0;.8583,4.5156,0;.864,6.5263,0;0,-1,0;-3.4777,4.6265,0;-.8649,4.2102,0;0,2.0104,0;-2.1519,5.7411,0;4.3521,4.5185,0;-1.8495,4.0356,0;3.9071,1.7444,0;3.9114,3.2531,0;2.6016,.9938,0;2.6101,7.0353,0;3.9207,6.2802,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.6904,3.0373,0;.3689,3.5932,0;.6879,4.9857,0;1.1128,6.96,0;.6152,6.0926,0;.4303,6.7751,0;.5,-1,0;0,-1.5,0;-.5,-1,0;-3.5649,5.1188,0;-3.3904,4.1342,0;-3.97,4.5392,0;-.9522,4.7025,0;-.7776,3.7178,0;4.7852,4.7685,0;
Duplicates	CHEMBL5186504_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186504_s0.sdf