CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196570_s0_p0 (2539372)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey GAZRVCYGKPFYQQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.4481

PSA 32.7

MR 92.8378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.79216

PM7_Total_Energy_ev -3420.88818

PM7_Electronic_Energy_ev -27775.37066

PM7_Dipole_Debye 1.73868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 314.98

PM7_COSMO_Volue_cubic_ang 371.19

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.383

PM7_Electronigativity_ev 4.383

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.4794384357253483

OPENEYE_Name (4~{S})-1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol

SMILES c1ccc2c(c1)ccc3c2OC4(CCN(CC4)CC)CC3O

Canonical_SMILES CCN1CCC2(CC1)C[C@H](O)c1c(O2)c2ccccc2cc1

InChI 1/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3

InChI_3D 1S/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,20,22,21/E:(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;;s18;s14s15s19;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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,-7.7942,0;0,-6.9282,0;.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;-.067,-8.0442,0;-.933,-7.5442,0;-.75,-8.2272,0;.433,-7.1782,0;-.433,-6.6782,0;4.2359,-2.9923,0;

Duplicates CHEMBL5196570_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	GAZRVCYGKPFYQQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.4481
PSA	32.7
MR	92.8378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.79216
PM7_Total_Energy_ev	-3420.88818
PM7_Electronic_Energy_ev	-27775.37066
PM7_Dipole_Debye	1.73868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	314.98
PM7_COSMO_Volue_cubic_ang	371.19
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.383
PM7_Electronigativity_ev	4.383
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.4794384357253483
OPENEYE_Name	(4~{S})-1'-ethylspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CCN(CC4)CC)CC3O
Canonical_SMILES	CCN1CCC2(CC1)C[C@H](O)c1c(O2)c2ccccc2cc1
InChI	1/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3
InChI_3D	1S/C19H23NO2/c1-2-20-11-9-19(10-12-20)13-17(21)16-8-7-14-5-3-4-6-15(14)18(16)22-19/h3-8,17,21H,2,9-13H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,11,12,14,15,13,7,8,9,16,10,17,20,22,21/E:(9,10)(11,12)/rA:45cCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;;;s11;s12;s9s13;s11s12s13;;s18;s14s15s19;s10s17;s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s22;/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,-7.7942,0;0,-6.9282,0;.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;-.067,-8.0442,0;-.933,-7.5442,0;-.75,-8.2272,0;.433,-7.1782,0;-.433,-6.6782,0;4.2359,-2.9923,0;
Duplicates	CHEMBL5196570_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196570_s0_p0.sdf