CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185504_s0 (2527292)

Formula C₂₄H₂₃NO₃

MW 373.45

InChIKey FXUVWBUCJJAKCF-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 -76.56647

PM7_Total_Energy_ev -4330.77383

PM7_Electronic_Energy_ev -37512.9577

PM7_Dipole_Debye 4.26932

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.4

PM7_COSMO_Area_square_ang 382.84

PM7_COSMO_Volue_cubic_ang 460.38

PM7_Electron_Affinity_ev 0.4

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 8.228

PM7_Global_Hardness_ev 4.114

PM7_Global_Softness_ev 0.24307243558580457

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.0285

PM7_Electrophilicity_ev 2.4764457948468643

OPENEYE_Name [(9~{R})-5-hydroxy-3,8-dimethyl-1-(2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate

SMILES c1ccnc(c1)c2cc(cc-3c2CC(c4c3c(ccc4C)O)COC(=O)C)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(cc(cc2c2c1c(C)ccc2O)C)c1ccccn1

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

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

AuxInfo 1/0/N:22,21,23,1,2,5,3,4,8,7,6,19,24,15,14,18,20,12,10,9,17,16,13,11,25,26,27,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s9;s9d10;s11;s3d13;s6d7;s4d11;d5s10;;s12;s13s19;s14;s15;s18;s20;d8s17;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:;-.8675,.4975,0;6.0895,.4629,0;6.0966,1.4686,0;.8675,.4975,0;3.4928,3.0048,0;1.7414,3.0146,0;-.8675,1.5027,0;3.4884,1.9981,0;1.735,2.0001,0;4.359,1.4812,0;2.6095,1.4958,0;4.3517,.4754,0;5.2141,-.0308,0;2.6204,3.5169,0;5.2286,1.9805,0;.8675,1.5027,0;2.0342,-3.0644,0;2.6002,.4826,0;3.4723,-.0239,0;5.2055,-1.0307,0;2.6305,5.2669,0;1.3883,-3.8278,0;2.3419,-1.3599,0;0,2.0104,0;3.0183,-3.242,0;5.2344,2.9805,0;1.696,-2.1233,0;0,-.5,0;-1.3001,.2469,0;6.5203,.2092,0;6.5316,1.715,0;1.3001,.2469,0;3.9273,3.2523,0;1.3098,3.2669,0;-1.3012,1.7514,0;2.4269,.0135,0;2.1084,.5728,0;3.7915,-.4087,0;5.7055,-1.035,0;5.2012,-1.5307,0;4.7055,-1.0264,0;3.1305,5.264,0;2.1305,5.2698,0;2.6334,5.7669,0;1.0066,-3.5048,0;1.77,-4.1507,0;1.0653,-4.2095,0;1.9602,-1.0369,0;2.7236,-1.6828,0;5.6689,3.228,0;

Duplicates CHEMBL5185504_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.sdf

Formula	C₂₄H₂₃NO₃
MW	373.45
InChIKey	FXUVWBUCJJAKCF-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	-76.56647
PM7_Total_Energy_ev	-4330.77383
PM7_Electronic_Energy_ev	-37512.9577
PM7_Dipole_Debye	4.26932
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.4
PM7_COSMO_Area_square_ang	382.84
PM7_COSMO_Volue_cubic_ang	460.38
PM7_Electron_Affinity_ev	0.4
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	8.228
PM7_Global_Hardness_ev	4.114
PM7_Global_Softness_ev	0.24307243558580457
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.0285
PM7_Electrophilicity_ev	2.4764457948468643
OPENEYE_Name	[(9~{R})-5-hydroxy-3,8-dimethyl-1-(2-pyridyl)-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1ccnc(c1)c2cc(cc-3c2CC(c4c3c(ccc4C)O)COC(=O)C)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(cc(cc2c2c1c(C)ccc2O)C)c1ccccn1
InChI	1/C24H23NO3/c1-14-10-19(21-6-4-5-9-25-21)18-12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(23)20(18)11-14/h4-11,17,27H,12-13H2,1-3H3
InChI_3D	1S/C24H23NO3/c1-14-10-19(21-6-4-5-9-25-21)18-12-17(13-28-16(3)26)23-15(2)7-8-22(27)24(23)20(18)11-14/h4-11,17,27H,12-13H2,1-3H3/t17-/m0/s1
AuxInfo	1/0/N:22,21,23,1,2,5,3,4,8,7,6,19,24,15,14,18,20,12,10,9,17,16,13,11,25,26,27,28/rA:51cCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;d6;s7;s9;s9d10;s11;s3d13;s6d7;s4d11;d5s10;;s12;s13s19;s14;s15;s18;s20;d8s17;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:;-.8675,.4975,0;6.0895,.4629,0;6.0966,1.4686,0;.8675,.4975,0;3.4928,3.0048,0;1.7414,3.0146,0;-.8675,1.5027,0;3.4884,1.9981,0;1.735,2.0001,0;4.359,1.4812,0;2.6095,1.4958,0;4.3517,.4754,0;5.2141,-.0308,0;2.6204,3.5169,0;5.2286,1.9805,0;.8675,1.5027,0;2.0342,-3.0644,0;2.6002,.4826,0;3.4723,-.0239,0;5.2055,-1.0307,0;2.6305,5.2669,0;1.3883,-3.8278,0;2.3419,-1.3599,0;0,2.0104,0;3.0183,-3.242,0;5.2344,2.9805,0;1.696,-2.1233,0;0,-.5,0;-1.3001,.2469,0;6.5203,.2092,0;6.5316,1.715,0;1.3001,.2469,0;3.9273,3.2523,0;1.3098,3.2669,0;-1.3012,1.7514,0;2.4269,.0135,0;2.1084,.5728,0;3.7915,-.4087,0;5.7055,-1.035,0;5.2012,-1.5307,0;4.7055,-1.0264,0;3.1305,5.264,0;2.1305,5.2698,0;2.6334,5.7669,0;1.0066,-3.5048,0;1.77,-4.1507,0;1.0653,-4.2095,0;1.9602,-1.0369,0;2.7236,-1.6828,0;5.6689,3.228,0;
Duplicates	CHEMBL5185504_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185504_s0.sdf