CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101899_s0_p0 (2045)

Formula C₁₆H₂₄ClNO

MW 281.82

InChIKey ZUFCXVFSSJFSOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 3.89

logP 3.6804

PSA 23.47

MR 81.6628

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.2021

PM7_Total_Energy_ev -3037.99783

PM7_Electronic_Energy_ev -23544.2761

PM7_Dipole_Debye 4.56843

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.65

PM7_LUMO_Energy_ev 0.185

PM7_COSMO_Area_square_ang 308.46

PM7_COSMO_Volue_cubic_ang 362.67

PM7_Electron_Affinity_ev -0.185

PM7_Ionization_Energy_ev 8.65

PM7_Energy_Gap_ev 8.835

PM7_Global_Hardness_ev 4.4175

PM7_Global_Softness_ev 0.22637238256932654

PM7_Chemical_Potential_ev -4.2325

PM7_Electronigativity_ev 4.2325

PM7_Back_Donation_Energy_ev -1.104375

PM7_Electrophilicity_ev 2.0276237973967177

OPENEYE_Name 1-[(1~{S})-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]cyclohexanol

SMILES c1cc(cc(c1)Cl)C(C2(CCCCC2)O)CN(C)C

Canonical_SMILES CN(C[C@@H](C1(O)CCCCC1)c1cccc(c1)Cl)C

InChI 1/C16H24ClNO/c1-18(2)12-15(13-7-6-8-14(17)11-13)16(19)9-4-3-5-10-16/h6-8,11,15,19H,3-5,9-10,12H2,1-2H3

InChI_3D 1S/C16H24ClNO/c1-18(2)12-15(13-7-6-8-14(17)11-13)16(19)9-4-3-5-10-16/h6-8,11,15,19H,3-5,9-10,12H2,1-2H3/t15-/m1/s1

AuxInfo 1/0/N:13,14,7,8,9,1,2,3,10,11,4,15,5,6,16,12,19,17,18/E:(1,2)(4,5)(9,10)/rA:43cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2267,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-.2697,-1.7329,0;1.229,-2.6011,0;1.2315,-.8691,0;1.7328,-.0038,0;.7303,-1.7344,0;2.6062,-1.6486,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.1479,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;-.2704,-2.2329,0;-.269,-1.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;2.7784,-2.118,0;

Duplicates CHEMBL101899_s0_p0;CHEMBL448953_p0;CHEMBL461095_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.sdf

Formula	C₁₆H₂₄ClNO
MW	281.82
InChIKey	ZUFCXVFSSJFSOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	3.89
logP	3.6804
PSA	23.47
MR	81.6628
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.2021
PM7_Total_Energy_ev	-3037.99783
PM7_Electronic_Energy_ev	-23544.2761
PM7_Dipole_Debye	4.56843
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.65
PM7_LUMO_Energy_ev	0.185
PM7_COSMO_Area_square_ang	308.46
PM7_COSMO_Volue_cubic_ang	362.67
PM7_Electron_Affinity_ev	-0.185
PM7_Ionization_Energy_ev	8.65
PM7_Energy_Gap_ev	8.835
PM7_Global_Hardness_ev	4.4175
PM7_Global_Softness_ev	0.22637238256932654
PM7_Chemical_Potential_ev	-4.2325
PM7_Electronigativity_ev	4.2325
PM7_Back_Donation_Energy_ev	-1.104375
PM7_Electrophilicity_ev	2.0276237973967177
OPENEYE_Name	1-[(1~{S})-1-(3-chlorophenyl)-2-(dimethylamino)ethyl]cyclohexanol
SMILES	c1cc(cc(c1)Cl)C(C2(CCCCC2)O)CN(C)C
Canonical_SMILES	CN(C[C@@H](C1(O)CCCCC1)c1cccc(c1)Cl)C
InChI	1/C16H24ClNO/c1-18(2)12-15(13-7-6-8-14(17)11-13)16(19)9-4-3-5-10-16/h6-8,11,15,19H,3-5,9-10,12H2,1-2H3
InChI_3D	1S/C16H24ClNO/c1-18(2)12-15(13-7-6-8-14(17)11-13)16(19)9-4-3-5-10-16/h6-8,11,15,19H,3-5,9-10,12H2,1-2H3/t15-/m1/s1
AuxInfo	1/0/N:13,14,7,8,9,1,2,3,10,11,4,15,5,6,16,12,19,17,18/E:(1,2)(4,5)(9,10)/rA:43cCCCCCCCCCCCCCCCCNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;;;;s5s12s15;s13s14s15;s12;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2267,-.5308,0;4.5858,.2368,0;4.8879,-1.4717,0;3.5959,.0617,0;3.8981,-1.6468,0;3.2471,-.881,0;-.2697,-1.7329,0;1.229,-2.6011,0;1.2315,-.8691,0;1.7328,-.0038,0;.7303,-1.7344,0;2.6062,-1.6486,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6601,-.7802,0;5.5483,-.1479,0;5.0191,.4862,0;4.415,.7067,0;4.8887,-1.9717,0;5.3805,-1.5573,0;3.5967,.5617,0;3.1038,.1502,0;3.4662,-1.8987,0;4.0703,-2.1162,0;-.2704,-2.2329,0;-.269,-1.2329,0;-.7697,-1.7322,0;.7957,-2.8505,0;1.6624,-2.3517,0;1.4784,-3.0345,0;.7989,-.6184,0;1.6642,-1.1197,0;1.9834,.4289,0;2.7784,-2.118,0;
Duplicates	CHEMBL101899_s0_p0;CHEMBL448953_p0;CHEMBL461095_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p0.sdf