CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101056_s0_p7 (1125)

Formula C₁₈H₃₀NO₂

MW 292.44

InChIKey CHTCQPFHXXAFSG-SIAIICGINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 52

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 3.62

logP 2.0086

PSA 33.9

MR 89.2095

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.59995

PM7_Total_Energy_ev -3386.69629

PM7_Electronic_Energy_ev -28298.95816

PM7_Dipole_Debye 10.51577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.79

PM7_LUMO_Energy_ev -3.617

PM7_COSMO_Area_square_ang 330.94

PM7_COSMO_Volue_cubic_ang 395.8

PM7_Electron_Affinity_ev 3.617

PM7_Ionization_Energy_ev 11.79

PM7_Energy_Gap_ev 8.173

PM7_Global_Hardness_ev 4.0865

PM7_Global_Softness_ev 0.2447081854888046

PM7_Chemical_Potential_ev -7.7035

PM7_Electronigativity_ev 7.7035

PM7_Back_Donation_Energy_ev -1.021625

PM7_Electrophilicity_ev 7.260970543252172

OPENEYE_Name [(2~{S})-2-(1-hydroxycycloheptyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium

SMILES c1cc(ccc1C(C2(CCCCCC2)O)C[NH+](C)C)OC

Canonical_SMILES COc1ccc(cc1)[C@H](C1(O)CCCCCC1)C[NH+](C)C

InChI 1/C18H29NO2/c1-19(2)14-17(15-8-10-16(21-3)11-9-15)18(20)12-6-4-5-7-13-18/h8-11,17,20H,4-7,12-14H2,1-3H3/p+1/fC18H30NO2/h19H/q+1

InChI_3D 1S/C18H29NO2/c1-19(2)14-17(15-8-10-16(21-3)11-9-15)18(20)12-6-4-5-7-13-18/h8-11,17,20H,4-7,12-14H2,1-3H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:14,15,16,7,8,9,10,1,2,3,4,11,12,17,5,6,18,13,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11s12;;;;;s5s13s17;s14s15s17;s13;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s19;/rC:2.7379,-4.9555,0;1.1833,-4.185,0;2.2915,-5.8562,0;.7369,-5.0857,0;2.1815,-4.1245,0;1.2887,-5.9258,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;5.1947,-2.5487,0;5.6466,-3.8888,0;1.3986,-7.6544,0;3.8547,-3.0006,0;2.9587,-2.5565,0;4.7506,-3.4447,0;1.1592,-2.7522,0;.8447,-6.8218,0;3.2368,-4.9231,0;.907,-3.7683,0;2.5696,-6.2716,0;.2379,-5.1159,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;4.7467,-2.3267,0;5.6427,-2.7708,0;5.4168,-2.1007,0;5.8687,-3.4408,0;5.4246,-4.3368,0;6.0946,-4.1108,0;.9823,-7.9313,0;1.8149,-7.3774,0;1.6755,-8.0707,0;4.0767,-2.5526,0;3.6326,-3.4486,0;3.1807,-2.1086,0;1.5225,-3.0957,0;4.5286,-3.8927,0;

Duplicates CHEMBL101056_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.sdf

Formula	C₁₈H₃₀NO₂
MW	292.44
InChIKey	CHTCQPFHXXAFSG-SIAIICGINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	52
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	3.62
logP	2.0086
PSA	33.9
MR	89.2095
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.59995
PM7_Total_Energy_ev	-3386.69629
PM7_Electronic_Energy_ev	-28298.95816
PM7_Dipole_Debye	10.51577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.79
PM7_LUMO_Energy_ev	-3.617
PM7_COSMO_Area_square_ang	330.94
PM7_COSMO_Volue_cubic_ang	395.8
PM7_Electron_Affinity_ev	3.617
PM7_Ionization_Energy_ev	11.79
PM7_Energy_Gap_ev	8.173
PM7_Global_Hardness_ev	4.0865
PM7_Global_Softness_ev	0.2447081854888046
PM7_Chemical_Potential_ev	-7.7035
PM7_Electronigativity_ev	7.7035
PM7_Back_Donation_Energy_ev	-1.021625
PM7_Electrophilicity_ev	7.260970543252172
OPENEYE_Name	[(2~{S})-2-(1-hydroxycycloheptyl)-2-(4-methoxyphenyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(ccc1C(C2(CCCCCC2)O)C[NH+](C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@H](C1(O)CCCCCC1)C[NH+](C)C
InChI	1/C18H29NO2/c1-19(2)14-17(15-8-10-16(21-3)11-9-15)18(20)12-6-4-5-7-13-18/h8-11,17,20H,4-7,12-14H2,1-3H3/p+1/fC18H30NO2/h19H/q+1
InChI_3D	1S/C18H29NO2/c1-19(2)14-17(15-8-10-16(21-3)11-9-15)18(20)12-6-4-5-7-13-18/h8-11,17,20H,4-7,12-14H2,1-3H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:14,15,16,7,8,9,10,1,2,3,4,11,12,17,5,6,18,13,19,20,21/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;s8;s9;s10;s11s12;;;;;s5s13s17;s14s15s17;s13;s6s16;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s19;/rC:2.7379,-4.9555,0;1.1833,-4.185,0;2.2915,-5.8562,0;.7369,-5.0857,0;2.1815,-4.1245,0;1.2887,-5.9258,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;5.1947,-2.5487,0;5.6466,-3.8888,0;1.3986,-7.6544,0;3.8547,-3.0006,0;2.9587,-2.5565,0;4.7506,-3.4447,0;1.1592,-2.7522,0;.8447,-6.8218,0;3.2368,-4.9231,0;.907,-3.7683,0;2.5696,-6.2716,0;.2379,-5.1159,0;-.5,.0059,0;-.1051,.4888,0;.5998,.8165,0;1.2228,.8092,0;-.5505,-1.367,0;-.683,-.7576,0;1.925,.4623,0;2.3095,-.0279,0;.4922,-2.2605,0;-.0675,-1.9851,0;2.4791,-.7903,0;2.3342,-1.3977,0;4.7467,-2.3267,0;5.6427,-2.7708,0;5.4168,-2.1007,0;5.8687,-3.4408,0;5.4246,-4.3368,0;6.0946,-4.1108,0;.9823,-7.9313,0;1.8149,-7.3774,0;1.6755,-8.0707,0;4.0767,-2.5526,0;3.6326,-3.4486,0;3.1807,-2.1086,0;1.5225,-3.0957,0;4.5286,-3.8927,0;
Duplicates	CHEMBL101056_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p7.sdf