CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191100_s0 (2533384)

Formula C₂₇H₂₃NO₃

MW 409.48

InChIKey SKUVFVLPECWSJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

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 4.57

logP 5.7856

PSA 59.42

MR 123.128

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.72952

PM7_Total_Energy_ev -4698.79449

PM7_Electronic_Energy_ev -43198.71314

PM7_Dipole_Debye 2.82968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.701

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 388.45

PM7_COSMO_Volue_cubic_ang 499.09

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.701

PM7_Energy_Gap_ev 7.698

PM7_Global_Hardness_ev 3.849

PM7_Global_Softness_ev 0.2598077422707197

PM7_Chemical_Potential_ev -4.852

PM7_Electronigativity_ev 4.852

PM7_Back_Donation_Energy_ev -0.96225

PM7_Electrophilicity_ev 3.058184463497012

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

SMILES c1ccc2c(c1)ccnc2c3cccc-4c3CC(c5c4c(ccc5C)O)COC(=O)C

Canonical_SMILES CC(=O)OC[C@@H]1Cc2c(c3c1c(C)ccc3O)cccc2c1nccc2c1cccc2

InChI 1/C27H23NO3/c1-16-10-11-24(30)26-21-8-5-9-22(23(21)14-19(25(16)26)15-31-17(2)29)27-20-7-4-3-6-18(20)12-13-28-27/h3-13,19,30H,14-15H2,1-2H3

InChI_3D 1S/C27H23NO3/c1-16-10-11-24(30)26-21-8-5-9-22(23(21)14-19(25(16)26)15-31-17(2)29)27-20-7-4-3-6-18(20)12-13-28-27/h3-13,19,30H,14-15H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:25,26,1,2,3,4,5,6,7,8,9,10,11,23,27,19,22,12,24,13,14,15,17,20,18,16,21,28,29,30,31/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d10;d4s10;d5s12;s6;d7;s14;d14s15;s16;s8d18;s9d16;s13s15;;s17;s18s23;s19;s22;s24;s11d21;d22;s20;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:;0,1.0089,0;1.7525,4.7719,0;.8707,-.4993,0;.8707,1.5185,0;2.6264,5.2738,0;1.748,3.7662,0;6.1252,6.2675,0;5.2521,6.78,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4902,4.7644,0;2.6176,3.2625,0;4.3666,5.2713,0;3.4858,3.7587,0;5.2397,4.7589,0;6.1199,5.2531,0;4.3738,6.278,0;2.6125,1.5125,0;7.1439,.9748,0;4.3594,3.2492,0;5.2373,3.7456,0;7.6279,4.3651,0;7.4796,.0328,0;5.8247,2.0971,0;3.4848,1.0014,0;7.7919,1.7365,0;3.5107,6.783,0;6.1603,1.1551,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3203,5.0233,0;.8712,-.9993,0;.8707,2.0185,0;2.6292,5.7738,0;1.3143,3.5175,0;6.5598,6.5149,0;5.255,7.28,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.0358,2.8681,0;4.678,2.8638,0;5.7301,3.8302,0;7.3742,3.9343,0;7.8816,4.796,0;8.0588,4.1114,0;7.9506,.2006,0;7.0086,-.135,0;7.6474,-.4382,0;6.2957,2.2649,0;5.3537,1.9293,0;3.5136,7.283,0;

Duplicates CHEMBL5191100_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.sdf

Formula	C₂₇H₂₃NO₃
MW	409.48
InChIKey	SKUVFVLPECWSJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
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	4.57
logP	5.7856
PSA	59.42
MR	123.128
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.72952
PM7_Total_Energy_ev	-4698.79449
PM7_Electronic_Energy_ev	-43198.71314
PM7_Dipole_Debye	2.82968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.701
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	388.45
PM7_COSMO_Volue_cubic_ang	499.09
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.701
PM7_Energy_Gap_ev	7.698
PM7_Global_Hardness_ev	3.849
PM7_Global_Softness_ev	0.2598077422707197
PM7_Chemical_Potential_ev	-4.852
PM7_Electronigativity_ev	4.852
PM7_Back_Donation_Energy_ev	-0.96225
PM7_Electrophilicity_ev	3.058184463497012
OPENEYE_Name	[(9~{R})-5-hydroxy-1-(1-isoquinolyl)-8-methyl-9,10-dihydrophenanthren-9-yl]methyl acetate
SMILES	c1ccc2c(c1)ccnc2c3cccc-4c3CC(c5c4c(ccc5C)O)COC(=O)C
Canonical_SMILES	CC(=O)OC[C@@H]1Cc2c(c3c1c(C)ccc3O)cccc2c1nccc2c1cccc2
InChI	1/C27H23NO3/c1-16-10-11-24(30)26-21-8-5-9-22(23(21)14-19(25(16)26)15-31-17(2)29)27-20-7-4-3-6-18(20)12-13-28-27/h3-13,19,30H,14-15H2,1-2H3
InChI_3D	1S/C27H23NO3/c1-16-10-11-24(30)26-21-8-5-9-22(23(21)14-19(25(16)26)15-31-17(2)29)27-20-7-4-3-6-18(20)12-13-28-27/h3-13,19,30H,14-15H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:25,26,1,2,3,4,5,6,7,8,9,10,11,23,27,19,22,12,24,13,14,15,17,20,18,16,21,28,29,30,31/rA:54cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d8;;d10;d4s10;d5s12;s6;d7;s14;d14s15;s16;s8d18;s9d16;s13s15;;s17;s18s23;s19;s22;s24;s11d21;d22;s20;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s30;/rC:;0,1.0089,0;1.7525,4.7719,0;.8707,-.4993,0;.8707,1.5185,0;2.6264,5.2738,0;1.748,3.7662,0;6.1252,6.2675,0;5.2521,6.78,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4902,4.7644,0;2.6176,3.2625,0;4.3666,5.2713,0;3.4858,3.7587,0;5.2397,4.7589,0;6.1199,5.2531,0;4.3738,6.278,0;2.6125,1.5125,0;7.1439,.9748,0;4.3594,3.2492,0;5.2373,3.7456,0;7.6279,4.3651,0;7.4796,.0328,0;5.8247,2.0971,0;3.4848,1.0014,0;7.7919,1.7365,0;3.5107,6.783,0;6.1603,1.1551,0;-.4326,-.2506,0;-.4338,1.2576,0;1.3203,5.0233,0;.8712,-.9993,0;.8707,2.0185,0;2.6292,5.7738,0;1.3143,3.5175,0;6.5598,6.5149,0;5.255,7.28,0;2.6011,-1.0053,0;3.9121,-.2597,0;4.0358,2.8681,0;4.678,2.8638,0;5.7301,3.8302,0;7.3742,3.9343,0;7.8816,4.796,0;8.0588,4.1114,0;7.9506,.2006,0;7.0086,-.135,0;7.6474,-.4382,0;6.2957,2.2649,0;5.3537,1.9293,0;3.5136,7.283,0;
Duplicates	CHEMBL5191100_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191100_s0.sdf