CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186122_p0 (2527952)

Formula C₂₅H₂₅NO₂

MW 371.48

InChIKey RLHDPSBGJPJLKS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 4.8202

PSA 29.54

MR 116.585

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.95995

PM7_Total_Energy_ev -4184.54644

PM7_Electronic_Energy_ev -36001.57121

PM7_Dipole_Debye 3.77182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.633

PM7_LUMO_Energy_ev -0.97

PM7_COSMO_Area_square_ang 392.02

PM7_COSMO_Volue_cubic_ang 461.57

PM7_Electron_Affinity_ev 0.97

PM7_Ionization_Energy_ev 8.633

PM7_Energy_Gap_ev 7.663

PM7_Global_Hardness_ev 3.8315

PM7_Global_Softness_ev 0.26099438862064467

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.957875

PM7_Electrophilicity_ev 3.0085348101265823

OPENEYE_Name 1'-(2-phenylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one

SMILES c1ccc(cc1)CCN2CCC3(CC(=O)c4ccc5ccccc5c4O3)CC2

Canonical_SMILES O=C1CC2(CCN(CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1

InChI 1/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2

InChI_3D 1S/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2

AuxInfo 1/0/N:1,4,5,2,3,10,11,6,7,8,9,24,19,20,25,21,22,18,15,12,13,14,17,16,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:;-3.4641,10.0104,0;-3.4641,9.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,10.5104,0;-2.5981,8.5104,0;-.866,10.5104,0;0,10.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,10.0104,0;-1.7321,9.0104,0;0,9.0104,0;0,2.0104,0;-.866,8.5104,0;.866,8.5104,0;.866,7.5104,0;-.866,6.5104,0;.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;0,7.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.732,9.0104,0;-.866,7.5104,0;0,-.5,0;-3.8971,10.2604,0;-3.8971,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,11.0104,0;-2.5981,8.0104,0;-.866,11.0104,0;.433,10.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3584,7.5972,0;1.037,7.0406,0;-1.3584,6.4236,0;-1.037,6.9802,0;1.037,6.9802,0;1.3584,6.4236,0;-1.037,5.0406,0;-1.3584,5.5972,0;1.3584,5.5972,0;1.037,5.0406,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;

Duplicates CHEMBL5186122_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.sdf

Formula	C₂₅H₂₅NO₂
MW	371.48
InChIKey	RLHDPSBGJPJLKS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	4.8202
PSA	29.54
MR	116.585
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.95995
PM7_Total_Energy_ev	-4184.54644
PM7_Electronic_Energy_ev	-36001.57121
PM7_Dipole_Debye	3.77182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.633
PM7_LUMO_Energy_ev	-0.97
PM7_COSMO_Area_square_ang	392.02
PM7_COSMO_Volue_cubic_ang	461.57
PM7_Electron_Affinity_ev	0.97
PM7_Ionization_Energy_ev	8.633
PM7_Energy_Gap_ev	7.663
PM7_Global_Hardness_ev	3.8315
PM7_Global_Softness_ev	0.26099438862064467
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.957875
PM7_Electrophilicity_ev	3.0085348101265823
OPENEYE_Name	1'-(2-phenylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one
SMILES	c1ccc(cc1)CCN2CCC3(CC(=O)c4ccc5ccccc5c4O3)CC2
Canonical_SMILES	O=C1CC2(CCN(CC2)CCc2ccccc2)Oc2c1ccc1c2cccc1
InChI	1/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2
InChI_3D	1S/C25H25NO2/c27-23-18-25(28-24-21-9-5-4-8-20(21)10-11-22(23)24)13-16-26(17-14-25)15-12-19-6-2-1-3-7-19/h1-11H,12-18H2
AuxInfo	1/0/N:1,4,5,2,3,10,11,6,7,8,9,24,19,20,25,21,22,18,15,12,13,14,17,16,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;d8;s4;d5;d6s8;d7s12;s9;d10s11;s13d14;s14;s17;;;s19;s20;s18s19s20;s15;s24;s21s22s25;d17;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;s25;/rC:;-3.4641,10.0104,0;-3.4641,9.0104,0;-.8675,.4975,0;.8675,.4975,0;-2.5981,10.5104,0;-2.5981,8.5104,0;-.866,10.5104,0;0,10.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7321,10.0104,0;-1.7321,9.0104,0;0,9.0104,0;0,2.0104,0;-.866,8.5104,0;.866,8.5104,0;.866,7.5104,0;-.866,6.5104,0;.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;0,7.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;1.732,9.0104,0;-.866,7.5104,0;0,-.5,0;-3.8971,10.2604,0;-3.8971,8.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-2.5981,11.0104,0;-2.5981,8.0104,0;-.866,11.0104,0;.433,10.2604,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3584,7.5972,0;1.037,7.0406,0;-1.3584,6.4236,0;-1.037,6.9802,0;1.037,6.9802,0;1.3584,6.4236,0;-1.037,5.0406,0;-1.3584,5.5972,0;1.3584,5.5972,0;1.037,5.0406,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;
Duplicates	CHEMBL5186122_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186122_p0.sdf