CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101055_s0_p7 (1123)

Formula C₁₇H₂₈NO₂

MW 278.41

InChIKey XLJMMCKWKGQCNY-OWLRPWFSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 1.6185

PSA 33.9

MR 84.4025

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.15201

PM7_Total_Energy_ev -3236.90095

PM7_Electronic_Energy_ev -26425.59564

PM7_Dipole_Debye 10.4597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.879

PM7_LUMO_Energy_ev -3.704

PM7_COSMO_Area_square_ang 314.41

PM7_COSMO_Volue_cubic_ang 376.18

PM7_Electron_Affinity_ev 3.704

PM7_Ionization_Energy_ev 11.879

PM7_Energy_Gap_ev 8.175

PM7_Global_Hardness_ev 4.0875

PM7_Global_Softness_ev 0.24464831804281345

PM7_Chemical_Potential_ev -7.7915

PM7_Electronigativity_ev 7.7915

PM7_Back_Donation_Energy_ev -1.021875

PM7_Electrophilicity_ev 7.425990489296636

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

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

Canonical_SMILES COc1cccc(c1)[C@H](C1(O)CCCCC1)C[NH+](C)C

InChI 1/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/p+1/fC17H28NO2/h18H/q+1

InChI_3D 1S/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/p+1/t16-/m1/s1

AuxInfo 1/1/N:13,14,15,7,8,9,1,2,3,10,11,4,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s18;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.8144,-.6303,0;1.9364,1.1623,0;.9466,-1.8597,0;

Duplicates CHEMBL101055_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.sdf

Formula	C₁₇H₂₈NO₂
MW	278.41
InChIKey	XLJMMCKWKGQCNY-OWLRPWFSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	1.6185
PSA	33.9
MR	84.4025
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.15201
PM7_Total_Energy_ev	-3236.90095
PM7_Electronic_Energy_ev	-26425.59564
PM7_Dipole_Debye	10.4597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.879
PM7_LUMO_Energy_ev	-3.704
PM7_COSMO_Area_square_ang	314.41
PM7_COSMO_Volue_cubic_ang	376.18
PM7_Electron_Affinity_ev	3.704
PM7_Ionization_Energy_ev	11.879
PM7_Energy_Gap_ev	8.175
PM7_Global_Hardness_ev	4.0875
PM7_Global_Softness_ev	0.24464831804281345
PM7_Chemical_Potential_ev	-7.7915
PM7_Electronigativity_ev	7.7915
PM7_Back_Donation_Energy_ev	-1.021875
PM7_Electrophilicity_ev	7.425990489296636
OPENEYE_Name	[(2~{S})-2-(1-hydroxycyclohexyl)-2-(3-methoxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(cc(c1)OC)C(C2(CCCCC2)O)C[NH+](C)C
Canonical_SMILES	COc1cccc(c1)[C@H](C1(O)CCCCC1)C[NH+](C)C
InChI	1/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/p+1/fC17H28NO2/h18H/q+1
InChI_3D	1S/C17H27NO2/c1-18(2)13-16(17(19)10-5-4-6-11-17)14-8-7-9-15(12-14)20-3/h7-9,12,16,19H,4-6,10-11,13H2,1-3H3/p+1/t16-/m1/s1
AuxInfo	1/1/N:13,14,15,7,8,9,1,2,3,10,11,4,16,5,6,17,12,18,19,20/E:(1,2)(5,6)(10,11)/F:m/E:m/rA:48cCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;s7;s7;s8;s9;s10s11;;;;;s5s12s16;s13s14s16;s12;s6s15;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;s18;/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;-.866,3.5104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;2.3132,-1.4956,0;1.4479,-.9944,0;2.8144,-.6303,0;1.9364,1.1623,0;.9466,-1.8597,0;
Duplicates	CHEMBL101055_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101055_s0_p7.sdf