CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199260_s0_p0 (2542218)

Formula C₂₅H₃₃NO₂

MW 379.54

InChIKey QAPICCSXBDPXBU-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 4

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 1

XLogP3 0

XLogP 5.39

logP 5.3986

PSA 32.7

MR 119.566

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.73887

PM7_Total_Energy_ev -4293.52237

PM7_Electronic_Energy_ev -39247.59755

PM7_Dipole_Debye 1.69371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.258

PM7_LUMO_Energy_ev -0.51

PM7_COSMO_Area_square_ang 407.36

PM7_COSMO_Volue_cubic_ang 487.05

PM7_Electron_Affinity_ev 0.51

PM7_Ionization_Energy_ev 8.258

PM7_Energy_Gap_ev 7.748

PM7_Global_Hardness_ev 3.874

PM7_Global_Softness_ev 0.2581311306143521

PM7_Chemical_Potential_ev -4.384

PM7_Electronigativity_ev 4.384

PM7_Back_Donation_Energy_ev -0.9685

PM7_Electrophilicity_ev 2.4805699535363965

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

SMILES c1ccc2c(c1)ccc3c2OC4(CCN(CC4)CCC5CCCCC5)CC3O

Canonical_SMILES O[C@H]1CC2(CCN(CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1

InChI 1/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2

InChI_3D 1S/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/t23-/m0/s1

AuxInfo 1/0/N:11,12,13,1,2,14,15,3,4,5,6,24,16,17,25,19,20,18,22,7,8,9,21,10,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s11;s11;s12;s13;;;;s16;s17;s9s18;s14s15;s16s17s18;s22;s24;s19s20s25;s10s23;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s28;/rC:-8.2868,6.4703,0;-7.6425,5.7055,0;-7.9467,7.4107,0;-6.6581,5.8811,0;-6.622,8.5266,0;-5.6376,8.7022,0;-6.9622,7.5863,0;-6.3179,6.8215,0;-4.9933,7.9374,0;-5.3334,6.9971,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0449,5.4675,0;-2.7202,6.5835,0;-3.3645,7.3482,0;-3.4006,4.7027,0;-2.0759,5.8187,0;-4.0088,8.113,0;0,2.0104,0;-3.7047,6.4079,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-4.6892,6.2323,0;-4.3527,9.052,0;-8.7791,6.3825,0;-7.8126,5.2354,0;-8.2688,7.7931,0;-6.3359,5.4987,0;-6.9442,8.909,0;-5.4675,9.1724,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3655,5.0839,0;-4.4784,5.7167,0;-2.8922,7.053,0;-2.2877,6.8343,0;-3.0439,7.7319,0;-2.931,7.0991,0;-3.2286,4.2332,0;-3.8331,4.4519,0;-1.7553,6.2023,0;-1.6424,5.5695,0;-3.5763,8.3639,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.032,9.4357,0;

Duplicates CHEMBL5199260_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.sdf

Formula	C₂₅H₃₃NO₂
MW	379.54
InChIKey	QAPICCSXBDPXBU-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	4
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	1
XLogP3	0
XLogP	5.39
logP	5.3986
PSA	32.7
MR	119.566
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.73887
PM7_Total_Energy_ev	-4293.52237
PM7_Electronic_Energy_ev	-39247.59755
PM7_Dipole_Debye	1.69371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.258
PM7_LUMO_Energy_ev	-0.51
PM7_COSMO_Area_square_ang	407.36
PM7_COSMO_Volue_cubic_ang	487.05
PM7_Electron_Affinity_ev	0.51
PM7_Ionization_Energy_ev	8.258
PM7_Energy_Gap_ev	7.748
PM7_Global_Hardness_ev	3.874
PM7_Global_Softness_ev	0.2581311306143521
PM7_Chemical_Potential_ev	-4.384
PM7_Electronigativity_ev	4.384
PM7_Back_Donation_Energy_ev	-0.9685
PM7_Electrophilicity_ev	2.4805699535363965
OPENEYE_Name	(4~{S})-1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-4-ol
SMILES	c1ccc2c(c1)ccc3c2OC4(CCN(CC4)CCC5CCCCC5)CC3O
Canonical_SMILES	O[C@H]1CC2(CCN(CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1
InChI	1/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2
InChI_3D	1S/C25H33NO2/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/h4-5,8-11,19,23,27H,1-3,6-7,12-18H2/t23-/m0/s1
AuxInfo	1/0/N:11,12,13,1,2,14,15,3,4,5,6,24,16,17,25,19,20,18,22,7,8,9,21,10,23,26,28,27/E:(2,3)(6,7)(13,14)(16,17)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s11;s11;s12;s13;;;;s16;s17;s9s18;s14s15;s16s17s18;s22;s24;s19s20s25;s10s23;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s25;s25;s28;/rC:-8.2868,6.4703,0;-7.6425,5.7055,0;-7.9467,7.4107,0;-6.6581,5.8811,0;-6.622,8.5266,0;-5.6376,8.7022,0;-6.9622,7.5863,0;-6.3179,6.8215,0;-4.9933,7.9374,0;-5.3334,6.9971,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0449,5.4675,0;-2.7202,6.5835,0;-3.3645,7.3482,0;-3.4006,4.7027,0;-2.0759,5.8187,0;-4.0088,8.113,0;0,2.0104,0;-3.7047,6.4079,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-4.6892,6.2323,0;-4.3527,9.052,0;-8.7791,6.3825,0;-7.8126,5.2354,0;-8.2688,7.7931,0;-6.3359,5.4987,0;-6.9442,8.909,0;-5.4675,9.1724,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.3655,5.0839,0;-4.4784,5.7167,0;-2.8922,7.053,0;-2.2877,6.8343,0;-3.0439,7.7319,0;-2.931,7.0991,0;-3.2286,4.2332,0;-3.8331,4.4519,0;-1.7553,6.2023,0;-1.6424,5.5695,0;-3.5763,8.3639,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;-4.032,9.4357,0;
Duplicates	CHEMBL5199260_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199260_s0_p0.sdf