CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103052_s0_p0 (3161)

Formula C₈H₁₇NO

MW 143.23

InChIKey UFUVLAQFZSUWHR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 0.8515

PSA 23.47

MR 42.5138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.85105

PM7_Total_Energy_ev -1693.65249

PM7_Electronic_Energy_ev -9945.31248

PM7_Dipole_Debye 3.21368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.422

PM7_LUMO_Energy_ev 2.768

PM7_COSMO_Area_square_ang 187.52

PM7_COSMO_Volue_cubic_ang 199.88

PM7_Electron_Affinity_ev -2.768

PM7_Ionization_Energy_ev 8.422

PM7_Energy_Gap_ev 11.19

PM7_Global_Hardness_ev 5.595

PM7_Global_Softness_ev 0.17873100983020554

PM7_Chemical_Potential_ev -2.827

PM7_Electronigativity_ev 2.827

PM7_Back_Donation_Energy_ev -1.39875

PM7_Electrophilicity_ev 0.7142027703306524

OPENEYE_Name (1~{R},2~{S})-2-(dimethylamino)cyclohexanol

SMILES C1CCC(C(C1)N(C)C)O

Canonical_SMILES CN([C@H]1CCCC[C@H]1O)C

InChI 1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3

InChI_3D 1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s5s7s8;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;1.217,4.2332,0;.5128,4.2976,0;.4484,3.5935,0;-1.6197,3.261,0;

Duplicates CHEMBL103052_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.sdf

Formula	C₈H₁₇NO
MW	143.23
InChIKey	UFUVLAQFZSUWHR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	0.8515
PSA	23.47
MR	42.5138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.85105
PM7_Total_Energy_ev	-1693.65249
PM7_Electronic_Energy_ev	-9945.31248
PM7_Dipole_Debye	3.21368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.422
PM7_LUMO_Energy_ev	2.768
PM7_COSMO_Area_square_ang	187.52
PM7_COSMO_Volue_cubic_ang	199.88
PM7_Electron_Affinity_ev	-2.768
PM7_Ionization_Energy_ev	8.422
PM7_Energy_Gap_ev	11.19
PM7_Global_Hardness_ev	5.595
PM7_Global_Softness_ev	0.17873100983020554
PM7_Chemical_Potential_ev	-2.827
PM7_Electronigativity_ev	2.827
PM7_Back_Donation_Energy_ev	-1.39875
PM7_Electrophilicity_ev	0.7142027703306524
OPENEYE_Name	(1~{R},2~{S})-2-(dimethylamino)cyclohexanol
SMILES	C1CCC(C(C1)N(C)C)O
Canonical_SMILES	CN([C@H]1CCCC[C@H]1O)C
InChI	1/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3
InChI_3D	1S/C8H17NO/c1-9(2)7-5-3-4-6-8(7)10/h7-8,10H,3-6H2,1-2H3/t7-,8+/m0/s1
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10/E:(1,2)/rA:27cCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;s5s7s8;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.458,3.3146,0;.8327,3.9134,0;1.4725,3.1448,0;-1.1275,3.3488,0;.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;1.3597,1.4149,0;.3221,2.3928,0;2.3731,3.8073,0;2.5429,2.8218,0;2.9507,3.3995,0;1.217,4.2332,0;.5128,4.2976,0;.4484,3.5935,0;-1.6197,3.261,0;
Duplicates	CHEMBL103052_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103052_s0_p0.sdf