CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104997_s0 (5197)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey MLJRIYOYYNNATE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.69

logP 3.2327

PSA 38.33

MR 80.4877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.10515

PM7_Total_Energy_ev -3121.70864

PM7_Electronic_Energy_ev -22503.82931

PM7_Dipole_Debye 3.69481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.41

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 302.44

PM7_COSMO_Volue_cubic_ang 332.41

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 8.41

PM7_Energy_Gap_ev 7.791

PM7_Global_Hardness_ev 3.8955

PM7_Global_Softness_ev 0.2567064561673726

PM7_Chemical_Potential_ev -4.5145

PM7_Electronigativity_ev 4.5145

PM7_Back_Donation_Energy_ev -0.973875

PM7_Electrophilicity_ev 2.615929951225773

OPENEYE_Name ~{N}-[(2~{R})-10-methoxy-1,2,3,4-tetrahydrophenanthren-2-yl]acetamide

SMILES c1ccc2c(c1)cc(c3c2CCC(C3)NC(=O)C)OC

Canonical_SMILES COc1cc2ccccc2c2c1C[C@@H](CC2)NC(=O)C

InChI 1/C17H19NO2/c1-11(19)18-13-7-8-15-14-6-4-3-5-12(14)9-17(20-2)16(15)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H19NO2/c1-11(19)18-13-7-8-15-14-6-4-3-5-12(14)9-17(20-2)16(15)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19)/t13-/m1/s1

AuxInfo 1/1/N:16,17,1,2,3,4,14,12,5,13,11,6,15,7,8,9,10,18,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d8;d5s9;;s8;s9;s12;s13s14;s11;;s11s15;d11;s10s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;7.3248,.7462,0;3.5212,-.8973,0;4.5383,.8534,0;4.5328,-.9029,0;5.0414,-.0275,0;8.0934,1.3859,0;3.0361,3.4646,0;6.3865,1.092,0;7.4945,-.2393,0;3.5324,2.5965,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4233,-.3502,0;8.4133,1.0015,0;7.7736,1.7702,0;8.4778,1.7057,0;2.602,3.2165,0;3.4702,3.7128,0;2.7879,3.8987,0;6.3017,1.5847,0;

Duplicates CHEMBL104997_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	MLJRIYOYYNNATE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.69
logP	3.2327
PSA	38.33
MR	80.4877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.10515
PM7_Total_Energy_ev	-3121.70864
PM7_Electronic_Energy_ev	-22503.82931
PM7_Dipole_Debye	3.69481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.41
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	302.44
PM7_COSMO_Volue_cubic_ang	332.41
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	8.41
PM7_Energy_Gap_ev	7.791
PM7_Global_Hardness_ev	3.8955
PM7_Global_Softness_ev	0.2567064561673726
PM7_Chemical_Potential_ev	-4.5145
PM7_Electronigativity_ev	4.5145
PM7_Back_Donation_Energy_ev	-0.973875
PM7_Electrophilicity_ev	2.615929951225773
OPENEYE_Name	~{N}-[(2~{R})-10-methoxy-1,2,3,4-tetrahydrophenanthren-2-yl]acetamide
SMILES	c1ccc2c(c1)cc(c3c2CCC(C3)NC(=O)C)OC
Canonical_SMILES	COc1cc2ccccc2c2c1C[C@@H](CC2)NC(=O)C
InChI	1/C17H19NO2/c1-11(19)18-13-7-8-15-14-6-4-3-5-12(14)9-17(20-2)16(15)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H19NO2/c1-11(19)18-13-7-8-15-14-6-4-3-5-12(14)9-17(20-2)16(15)10-13/h3-6,9,13H,7-8,10H2,1-2H3,(H,18,19)/t13-/m1/s1
AuxInfo	1/1/N:16,17,1,2,3,4,14,12,5,13,11,6,15,7,8,9,10,18,19,20/F:m/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d8;d5s9;;s8;s9;s12;s13s14;s11;;s11s15;d11;s10s17;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;/rC:;.4981,-.8737,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;1.5098,.8605,0;2.0078,-.0133,0;3.0202,-.024,0;3.5288,.8513,0;3.0288,1.7326,0;7.3248,.7462,0;3.5212,-.8973,0;4.5383,.8534,0;4.5328,-.9029,0;5.0414,-.0275,0;8.0934,1.3859,0;3.0361,3.4646,0;6.3865,1.092,0;7.4945,-.2393,0;3.5324,2.5965,0;-.5,.0035,0;.2453,-1.3051,0;.2628,1.3007,0;1.754,-1.3155,0;1.7717,2.1673,0;3.6058,-1.3901,0;3.0507,-1.0666,0;4.4516,1.3458,0;5.0086,1.0233,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4233,-.3502,0;8.4133,1.0015,0;7.7736,1.7702,0;8.4778,1.7057,0;2.602,3.2165,0;3.4702,3.7128,0;2.7879,3.8987,0;6.3017,1.5847,0;
Duplicates	CHEMBL104997_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104997_s0.sdf