CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106280_s0_p0 (6602)

Formula C₂₁H₃₃NO₂

MW 331.5

InChIKey AJWIUYZZRKCLRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 4.1456

PSA 40.54

MR 100.733

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.49549

PM7_Total_Energy_ev -3802.18335

PM7_Electronic_Energy_ev -32154.83894

PM7_Dipole_Debye 4.60868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -0.074

PM7_COSMO_Area_square_ang 389.75

PM7_COSMO_Volue_cubic_ang 450.34

PM7_Electron_Affinity_ev 0.074

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 8.673

PM7_Global_Hardness_ev 4.3365

PM7_Global_Softness_ev 0.23060071486221606

PM7_Chemical_Potential_ev -4.4105

PM7_Electronigativity_ev 4.4105

PM7_Back_Donation_Energy_ev -1.084125

PM7_Electrophilicity_ev 2.242881384757293

OPENEYE_Name (1~{R})-1-cyclohexyl-7-(dimethylamino)-1-hydroxy-1-phenyl-heptan-2-one

SMILES c1ccc(cc1)C(C(=O)CCCCCN(C)C)(C2CCCCC2)O

Canonical_SMILES CN(CCCCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C

InChI 1/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3

InChI_3D 1S/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/t21-/m0/s1

AuxInfo 1/0/N:14,15,1,8,18,2,3,9,10,17,19,4,5,11,12,16,20,6,13,7,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;s7;s16;s17;s18;s19;s6s7s13;s14s15s20;d7;s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-5,8.9566,0;-3.5,9.8226,0;-1.5,4.6264,0;-2,5.4925,0;-2.5,6.3585,0;-3,7.2245,0;-3.5,8.0905,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5,8.4566,0;-5,9.4566,0;-5.5,8.9566,0;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-1.933,4.3764,0;-1.067,4.8764,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.933,6.1085,0;-2.067,6.6085,0;-3.433,6.9745,0;-2.567,7.4745,0;-3.933,7.8405,0;-3.067,8.3405,0;1.25,3.3274,0;

Duplicates CHEMBL106280_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.sdf

Formula	C₂₁H₃₃NO₂
MW	331.5
InChIKey	AJWIUYZZRKCLRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	4.1456
PSA	40.54
MR	100.733
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.49549
PM7_Total_Energy_ev	-3802.18335
PM7_Electronic_Energy_ev	-32154.83894
PM7_Dipole_Debye	4.60868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-0.074
PM7_COSMO_Area_square_ang	389.75
PM7_COSMO_Volue_cubic_ang	450.34
PM7_Electron_Affinity_ev	0.074
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	8.673
PM7_Global_Hardness_ev	4.3365
PM7_Global_Softness_ev	0.23060071486221606
PM7_Chemical_Potential_ev	-4.4105
PM7_Electronigativity_ev	4.4105
PM7_Back_Donation_Energy_ev	-1.084125
PM7_Electrophilicity_ev	2.242881384757293
OPENEYE_Name	(1~{R})-1-cyclohexyl-7-(dimethylamino)-1-hydroxy-1-phenyl-heptan-2-one
SMILES	c1ccc(cc1)C(C(=O)CCCCCN(C)C)(C2CCCCC2)O
Canonical_SMILES	CN(CCCCCC(=O)[C@](c1ccccc1)(C1CCCCC1)O)C
InChI	1/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3
InChI_3D	1S/C21H33NO2/c1-22(2)17-11-5-10-16-20(23)21(24,18-12-6-3-7-13-18)19-14-8-4-9-15-19/h3,6-7,12-13,19,24H,4-5,8-11,14-17H2,1-2H3/t21-/m0/s1
AuxInfo	1/0/N:14,15,1,8,18,2,3,9,10,17,19,4,5,11,12,16,20,6,13,7,21,22,23,24/E:(1,2)(6,7)(8,9)(12,13)(14,15)/rA:57cCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s11s12;;;s7;s16;s17;s18;s19;s6s7s13;s14s15s20;d7;s21;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,3.7604,0;1.2953,7.0479,0;1.6382,6.1085,0;.3113,7.2264,0;.9906,5.3398,0;-.3363,6.4576,0;0,5.5104,0;-5,8.9566,0;-3.5,9.8226,0;-1.5,4.6264,0;-2,5.4925,0;-2.5,6.3585,0;-3,7.2245,0;-3.5,8.0905,0;0,3.7604,0;-4,8.9566,0;-1.5,2.8944,0;1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2968,7.5479,0;1.7878,7.1342,0;2.0712,6.3585,0;1.9592,5.7252,0;-.121,7.4776,0;.4841,7.6955,0;1.4236,5.0898,0;.8205,4.8696,0;-.7708,6.2102,0;-.6562,6.8419,0;-.4927,5.4255,0;-5,8.4566,0;-5,9.4566,0;-5.5,8.9566,0;-3.933,10.0726,0;-3.067,9.5726,0;-3.25,10.2556,0;-1.933,4.3764,0;-1.067,4.8764,0;-2.433,5.2425,0;-1.567,5.7425,0;-2.933,6.1085,0;-2.067,6.6085,0;-3.433,6.9745,0;-2.567,7.4745,0;-3.933,7.8405,0;-3.067,8.3405,0;1.25,3.3274,0;
Duplicates	CHEMBL106280_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106280_s0_p0.sdf