CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199154_p0 (2542100)

Formula C₂₅H₃₃NO

MW 363.54

InChIKey PJYPPQNRKAXTMO-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.34

logP 5.9077

PSA 12.47

MR 118.404

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.88333

PM7_Total_Energy_ev -3998.35402

PM7_Electronic_Energy_ev -36373.61943

PM7_Dipole_Debye 0.65335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.125

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 401.38

PM7_COSMO_Volue_cubic_ang 472.55

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.125

PM7_Energy_Gap_ev 7.7

PM7_Global_Hardness_ev 3.85

PM7_Global_Softness_ev 0.2597402597402597

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -0.9625

PM7_Electrophilicity_ev 2.3734577922077924

OPENEYE_Name 1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]

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

Canonical_SMILES C1CCC(CC1)CCN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1

InChI 1/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2

InChI_3D 1S/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2

AuxInfo 1/0/N:13,14,15,1,2,16,17,3,4,5,6,11,24,12,18,19,25,20,21,22,7,9,8,10,23,26,27/E:(2,3)(6,7)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;s10s23;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;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;-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;-4.1807,8.5825,0;-3.5763,8.3639,0;-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 CHEMBL5199154_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.sdf

Formula	C₂₅H₃₃NO
MW	363.54
InChIKey	PJYPPQNRKAXTMO-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.34
logP	5.9077
PSA	12.47
MR	118.404
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.88333
PM7_Total_Energy_ev	-3998.35402
PM7_Electronic_Energy_ev	-36373.61943
PM7_Dipole_Debye	0.65335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.125
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	401.38
PM7_COSMO_Volue_cubic_ang	472.55
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.125
PM7_Energy_Gap_ev	7.7
PM7_Global_Hardness_ev	3.85
PM7_Global_Softness_ev	0.2597402597402597
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-0.9625
PM7_Electrophilicity_ev	2.3734577922077924
OPENEYE_Name	1'-(2-cyclohexylethyl)spiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]
SMILES	c1ccc2c(c1)ccc3c2OC4(CC3)CCN(CC4)CCC5CCCCC5
Canonical_SMILES	C1CCC(CC1)CCN1CCC2(CC1)CCc1c(O2)c2ccccc2cc1
InChI	1/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2
InChI_3D	1S/C25H33NO/c1-2-6-20(7-3-1)13-17-26-18-15-25(16-19-26)14-12-22-11-10-21-8-4-5-9-23(21)24(22)27-25/h4-5,8-11,20H,1-3,6-7,12-19H2
AuxInfo	1/0/N:13,14,15,1,2,16,17,3,4,5,6,11,24,12,18,19,25,20,21,22,7,9,8,10,23,26,27/E:(2,3)(6,7)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;s9;s11;;s13;s13;s14;s15;;;s18;s19;s16s17;s12s18s19;s22;s24;s20s21s25;s10s23;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;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;-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;-4.1807,8.5825,0;-3.5763,8.3639,0;-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	CHEMBL5199154_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199154_p0.sdf