CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191813_s0_p0 (2534149)

Formula C₁₇H₁₉NO₂

MW 269.34

InChIKey INKJBQZFRXPEKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.1067

PSA 41.49

MR 83.1295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.57986

PM7_Total_Energy_ev -3121.12394

PM7_Electronic_Energy_ev -23632.92823

PM7_Dipole_Debye 1.96532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.255

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 281.19

PM7_COSMO_Volue_cubic_ang 326.31

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 8.255

PM7_Energy_Gap_ev 7.729

PM7_Global_Hardness_ev 3.8645

PM7_Global_Softness_ev 0.258765687669815

PM7_Chemical_Potential_ev -4.3905

PM7_Electronigativity_ev 4.3905

PM7_Back_Donation_Energy_ev -0.966125

PM7_Electrophilicity_ev 2.494047127700867

OPENEYE_Name (4~{R})-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CCNCC4)CC3O

Canonical_SMILES O[C@@H]1CC2(CCNCC2)Oc2c1ccc1c2cccc1

InChI 1/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2

InChI_3D 1S/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/t15-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,18,20,19/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;s14s15;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;.25,-6.4952,0;4.2359,-2.9923,0;

Duplicates CHEMBL5191813_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.sdf

Formula	C₁₇H₁₉NO₂
MW	269.34
InChIKey	INKJBQZFRXPEKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.1067
PSA	41.49
MR	83.1295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.57986
PM7_Total_Energy_ev	-3121.12394
PM7_Electronic_Energy_ev	-23632.92823
PM7_Dipole_Debye	1.96532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.255
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	281.19
PM7_COSMO_Volue_cubic_ang	326.31
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	8.255
PM7_Energy_Gap_ev	7.729
PM7_Global_Hardness_ev	3.8645
PM7_Global_Softness_ev	0.258765687669815
PM7_Chemical_Potential_ev	-4.3905
PM7_Electronigativity_ev	4.3905
PM7_Back_Donation_Energy_ev	-0.966125
PM7_Electrophilicity_ev	2.494047127700867
OPENEYE_Name	(4~{R})-spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CCNCC4)CC3O
Canonical_SMILES	O[C@@H]1CC2(CCNCC2)Oc2c1ccc1c2cccc1
InChI	1/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2
InChI_3D	1S/C17H19NO2/c19-15-11-17(7-9-18-10-8-17)20-16-13-4-2-1-3-12(13)5-6-14(15)16/h1-6,15,18-19H,7-11H2/t15-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,18,20,19/E:(7,8)(9,10)/rA:39cCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;s14s15;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;2.5,-.866,0;3,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.5,-2.5981,0;1.5,-2.5981,0;.5,-4.3301,0;2,-5.1962,0;2.5,-4.3301,0;0,-5.1962,0;1.5,-6.0622,0;3,-3.4641,0;1.5,-4.3301,0;.5,-6.0622,0;1,-3.4641,0;3.766,-2.8213,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.75,-.433,0;3.5,-1.7321,0;.0302,-4.1591,0;.5868,-3.8377,0;2.383,-4.8748,0;2.383,-5.5175,0;2.9698,-4.5011,0;2.4132,-4.8225,0;-.383,-5.5175,0;-.383,-4.8748,0;1.9698,-6.2332,0;1.4132,-6.5546,0;3.383,-3.7855,0;.25,-6.4952,0;4.2359,-2.9923,0;
Duplicates	CHEMBL5191813_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191813_s0_p0.sdf