CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101056_s0_p0 (1124)

Formula C₁₈H₂₉NO₂

MW 291.43

InChIKey CHTCQPFHXXAFSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.4257

PSA 32.7

MR 87.9518

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.35307

PM7_Total_Energy_ev -3379.06211

PM7_Electronic_Energy_ev -27811.2517

PM7_Dipole_Debye 2.7961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.439

PM7_LUMO_Energy_ev 0.543

PM7_COSMO_Area_square_ang 328.34

PM7_COSMO_Volue_cubic_ang 391.48

PM7_Electron_Affinity_ev -0.543

PM7_Ionization_Energy_ev 8.439

PM7_Energy_Gap_ev 8.982

PM7_Global_Hardness_ev 4.491

PM7_Global_Softness_ev 0.22266755733689603

PM7_Chemical_Potential_ev -3.948

PM7_Electronigativity_ev 3.948

PM7_Back_Donation_Energy_ev -1.12275

PM7_Electrophilicity_ev 1.7353266533066132

OPENEYE_Name 1-[(1~{S})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cycloheptanol

SMILES c1cc(ccc1C(C2(CCCCCC2)O)CN(C)C)OC

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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3576,-2.7774,0;4.5872,-4.3319,0;6.2583,-3.2238,0;5.4878,-4.7783,0;4.5266,-3.3337,0;6.3279,-4.2265,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.0725,-4.4119,0;2.6244,-5.1811,0;8.0565,-4.1167,0;2.5146,-3.4525,0;2.9587,-2.5565,0;2.0705,-4.3485,0;1.1592,-2.7522,0;7.2239,-4.6706,0;5.3252,-2.2784,0;4.1705,-4.6082,0;6.6738,-2.9456,0;5.518,-5.2774,0;-.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;1.0408,-3.9129,0;1.1042,-4.9109,0;.5735,-4.4436,0;2.2081,-5.4581,0;3.0407,-4.9041,0;2.9014,-5.5974,0;8.3335,-4.5329,0;7.7796,-3.7004,0;8.4728,-3.8397,0;2.0666,-3.2305,0;2.9626,-3.6746,0;3.1807,-2.1086,0;.68,-2.8952,0;

Duplicates CHEMBL101056_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.sdf

Formula	C₁₈H₂₉NO₂
MW	291.43
InChIKey	CHTCQPFHXXAFSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.4257
PSA	32.7
MR	87.9518
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.35307
PM7_Total_Energy_ev	-3379.06211
PM7_Electronic_Energy_ev	-27811.2517
PM7_Dipole_Debye	2.7961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.439
PM7_LUMO_Energy_ev	0.543
PM7_COSMO_Area_square_ang	328.34
PM7_COSMO_Volue_cubic_ang	391.48
PM7_Electron_Affinity_ev	-0.543
PM7_Ionization_Energy_ev	8.439
PM7_Energy_Gap_ev	8.982
PM7_Global_Hardness_ev	4.491
PM7_Global_Softness_ev	0.22266755733689603
PM7_Chemical_Potential_ev	-3.948
PM7_Electronigativity_ev	3.948
PM7_Back_Donation_Energy_ev	-1.12275
PM7_Electrophilicity_ev	1.7353266533066132
OPENEYE_Name	1-[(1~{S})-2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cycloheptanol
SMILES	c1cc(ccc1C(C2(CCCCCC2)O)CN(C)C)OC
Canonical_SMILES	COc1ccc(cc1)[C@H](C1(O)CCCCCC1)CN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.3576,-2.7774,0;4.5872,-4.3319,0;6.2583,-3.2238,0;5.4878,-4.7783,0;4.5266,-3.3337,0;6.3279,-4.2265,0;;.9067,.4218,0;-.2348,-.9793,0;1.8095,-.0242,0;.3849,-1.7722,0;2.0268,-1.0034,0;1.3907,-1.7794,0;1.0725,-4.4119,0;2.6244,-5.1811,0;8.0565,-4.1167,0;2.5146,-3.4525,0;2.9587,-2.5565,0;2.0705,-4.3485,0;1.1592,-2.7522,0;7.2239,-4.6706,0;5.3252,-2.2784,0;4.1705,-4.6082,0;6.6738,-2.9456,0;5.518,-5.2774,0;-.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;1.0408,-3.9129,0;1.1042,-4.9109,0;.5735,-4.4436,0;2.2081,-5.4581,0;3.0407,-4.9041,0;2.9014,-5.5974,0;8.3335,-4.5329,0;7.7796,-3.7004,0;8.4728,-3.8397,0;2.0666,-3.2305,0;2.9626,-3.6746,0;3.1807,-2.1086,0;.68,-2.8952,0;
Duplicates	CHEMBL101056_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101056_s0_p0.sdf