CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101899_s0_p7 (2046)

Formula C₁₆H₂₅ClNO

MW 282.83

InChIKey ZUFCXVFSSJFSOT-UPEMRMKCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.89

logP 2.2633

PSA 24.67

MR 82.9205

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.62808

PM7_Total_Energy_ev -3045.42101

PM7_Electronic_Energy_ev -23994.39314

PM7_Dipole_Debye 11.19384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.555

PM7_LUMO_Energy_ev -3.832

PM7_COSMO_Area_square_ang 308.94

PM7_COSMO_Volue_cubic_ang 367.32

PM7_Electron_Affinity_ev 3.832

PM7_Ionization_Energy_ev 12.555

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -8.1935

PM7_Electronigativity_ev 8.1935

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 7.696141493752149

OPENEYE_Name [(2~{S})-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)ethyl]-dimethyl-ammonium

SMILES c1cc(cc(c1)Cl)C(C2(CCCCC2)O)C[NH+](C)C

Canonical_SMILES C[NH+](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/p+1/fC16H25ClNO/h18H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1505,1.8157,0;4.9763,.831,0;4.3885,2.4634,0;4.0306,.4904,0;3.4427,2.1228,0;3.259,1.1346,0;2.2446,-2.6116,0;.878,-2.9756,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;2.3211,1.4817,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4024,2.2476,0;5.6199,1.6436,0;5.4763,.8302,0;5.0619,.3383,0;4.1404,2.8975,0;4.7732,2.7827,0;4.2799,.057,0;3.6477,.1688,0;2.9427,2.1265,0;3.3586,2.6156,0;1.9939,-3.0442,0;2.4952,-2.1789,0;2.6772,-2.8622,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.8144,-.6303,0;1.9364,1.1623,0;.9466,-1.8597,0;

Duplicates CHEMBL101899_s0_p7;CHEMBL448953_p7;CHEMBL461095_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.sdf

Formula	C₁₆H₂₅ClNO
MW	282.83
InChIKey	ZUFCXVFSSJFSOT-UPEMRMKCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.89
logP	2.2633
PSA	24.67
MR	82.9205
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.62808
PM7_Total_Energy_ev	-3045.42101
PM7_Electronic_Energy_ev	-23994.39314
PM7_Dipole_Debye	11.19384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.555
PM7_LUMO_Energy_ev	-3.832
PM7_COSMO_Area_square_ang	308.94
PM7_COSMO_Volue_cubic_ang	367.32
PM7_Electron_Affinity_ev	3.832
PM7_Ionization_Energy_ev	12.555
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-8.1935
PM7_Electronigativity_ev	8.1935
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	7.696141493752149
OPENEYE_Name	[(2~{S})-2-(3-chlorophenyl)-2-(1-hydroxycyclohexyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)Cl)C(C2(CCCCC2)O)C[NH+](C)C
Canonical_SMILES	C[NH+](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/p+1/fC16H25ClNO/h18H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s17;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.1505,1.8157,0;4.9763,.831,0;4.3885,2.4634,0;4.0306,.4904,0;3.4427,2.1228,0;3.259,1.1346,0;2.2446,-2.6116,0;.878,-2.9756,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;2.3211,1.4817,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.4024,2.2476,0;5.6199,1.6436,0;5.4763,.8302,0;5.0619,.3383,0;4.1404,2.8975,0;4.7732,2.7827,0;4.2799,.057,0;3.6477,.1688,0;2.9427,2.1265,0;3.3586,2.6156,0;1.9939,-3.0442,0;2.4952,-2.1789,0;2.6772,-2.8622,0;1.3107,-3.2262,0;.4454,-2.725,0;.6274,-3.4082,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.8144,-.6303,0;1.9364,1.1623,0;.9466,-1.8597,0;
Duplicates	CHEMBL101899_s0_p7;CHEMBL448953_p7;CHEMBL461095_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101899_s0_p7.sdf