CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189777_p0 (2531897)

Formula C₂₅H₃₁NO₂

MW 377.53

InChIKey JTMSXDMWAKPJEQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 63

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 1

XLogP3 0

XLogP 5.41

logP 5.5479

PSA 29.54

MR 118.826

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.2125

PM7_Total_Energy_ev -4266.50892

PM7_Electronic_Energy_ev -38286.68108

PM7_Dipole_Debye 4.12174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.606

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 403.93

PM7_COSMO_Volue_cubic_ang 481.44

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.606

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 2.9737834029227557

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

SMILES c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CCC5CCCCC5

Canonical_SMILES O=C1CC2(CCN(CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1

InChI 1/C25H31NO2/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/h4-5,8-11,19H,1-3,6-7,12-18H2

InChI_3D 1S/C25H31NO2/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/h4-5,8-11,19H,1-3,6-7,12-18H2

AuxInfo 1/0/N:13,14,15,1,2,16,17,3,4,5,6,24,18,19,25,20,21,12,22,7,8,9,11,10,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;d11;s10s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;/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;-4.0088,8.113,0;-3.3645,7.3482,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0449,5.4675,0;-2.7202,6.5835,0;-3.4006,4.7027,0;-2.0759,5.8187,0;0,2.0104,0;-3.7047,6.4079,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-3.6686,9.0534,0;-4.6892,6.2323,0;-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;-3.0439,7.7319,0;-2.931,7.0991,0;.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;-3.2286,4.2332,0;-3.8331,4.4519,0;-1.7553,6.2023,0;-1.6424,5.5695,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;

Duplicates CHEMBL5189777_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.sdf

Formula	C₂₅H₃₁NO₂
MW	377.53
InChIKey	JTMSXDMWAKPJEQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	63
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	1
XLogP3	0
XLogP	5.41
logP	5.5479
PSA	29.54
MR	118.826
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.2125
PM7_Total_Energy_ev	-4266.50892
PM7_Electronic_Energy_ev	-38286.68108
PM7_Dipole_Debye	4.12174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.606
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	403.93
PM7_COSMO_Volue_cubic_ang	481.44
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.606
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	2.9737834029227557
OPENEYE_Name	1'-(2-cyclohexylethyl)spiro[3~{H}-benzo[h]chromene-2,4'-piperidine]-4-one
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3=O)CCN(CC4)CCC5CCCCC5
Canonical_SMILES	O=C1CC2(CCN(CC2)CCC2CCCCC2)Oc2c1ccc1c2cccc1
InChI	1/C25H31NO2/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/h4-5,8-11,19H,1-3,6-7,12-18H2
InChI_3D	1S/C25H31NO2/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/h4-5,8-11,19H,1-3,6-7,12-18H2
AuxInfo	1/0/N:13,14,15,1,2,16,17,3,4,5,6,24,18,19,25,20,21,12,22,7,8,9,11,10,23,26,27,28/E:(2,3)(6,7)(13,14)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;d11;s10s23;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s24;s24;s25;s25;/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;-4.0088,8.113,0;-3.3645,7.3482,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-4.0449,5.4675,0;-2.7202,6.5835,0;-3.4006,4.7027,0;-2.0759,5.8187,0;0,2.0104,0;-3.7047,6.4079,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-2.4161,4.8783,0;-3.6686,9.0534,0;-4.6892,6.2323,0;-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;-3.0439,7.7319,0;-2.931,7.0991,0;.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;-3.2286,4.2332,0;-3.8331,4.4519,0;-1.7553,6.2023,0;-1.6424,5.5695,0;.3221,2.3928,0;-1.5099,3.0266,0;-.7451,3.6709,0;-2.1542,3.7914,0;-1.3894,4.4357,0;
Duplicates	CHEMBL5189777_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189777_p0.sdf