CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101819_s0_p7 (1958)

Formula C₁₈H₃₀NO₃

MW 308.44

InChIKey JYTDHZGUZZGEPM-XMYOWAQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 1.6271

PSA 43.13

MR 90.8945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 14.4002

PM7_Total_Energy_ev -3681.68117

PM7_Electronic_Energy_ev -30783.41887

PM7_Dipole_Debye 9.96789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.363

PM7_LUMO_Energy_ev -3.561

PM7_COSMO_Area_square_ang 345.62

PM7_COSMO_Volue_cubic_ang 411.17

PM7_Electron_Affinity_ev 3.561

PM7_Ionization_Energy_ev 11.363

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -7.462

PM7_Electronigativity_ev 7.462

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 7.136816713663164

OPENEYE_Name [(2~{R})-2-(3,4-dimethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]-dimethyl-ammonium

SMILES c1cc(c(cc1C(C2(CCCCC2)O)C[NH+](C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H](C1(O)CCCCC1)C[NH+](C)C

InChI 1/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/p+1/fC18H30NO3/h19H/q+1

InChI_3D 1S/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/p+1/t15-/m0/s1

AuxInfo 1/1/N:13,14,15,16,7,8,9,1,2,10,11,3,17,4,18,5,6,12,19,20,21,22/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10s11;;;;;;s4s12s17;s13s14s17;s12;s5s15;s6s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.1505,1.8157,0;4.9763,.831,0;4.3885,2.4633,0;4.0306,.4904,0;3.4427,2.1228,0;3.259,1.1346,0;2.2446,-2.6116,0;.878,-2.9756,0;-2.3886,3.3732,0;.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;2.3211,1.4817,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;2.4952,-2.1789,0;1.9939,-3.0442,0;2.6772,-2.8622,0;1.3107,-3.2262,0;.6274,-3.4082,0;.4454,-2.725,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;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 CHEMBL101819_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.sdf

Formula	C₁₈H₃₀NO₃
MW	308.44
InChIKey	JYTDHZGUZZGEPM-XMYOWAQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	1.6271
PSA	43.13
MR	90.8945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	14.4002
PM7_Total_Energy_ev	-3681.68117
PM7_Electronic_Energy_ev	-30783.41887
PM7_Dipole_Debye	9.96789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.363
PM7_LUMO_Energy_ev	-3.561
PM7_COSMO_Area_square_ang	345.62
PM7_COSMO_Volue_cubic_ang	411.17
PM7_Electron_Affinity_ev	3.561
PM7_Ionization_Energy_ev	11.363
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-7.462
PM7_Electronigativity_ev	7.462
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	7.136816713663164
OPENEYE_Name	[(2~{R})-2-(3,4-dimethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]-dimethyl-ammonium
SMILES	c1cc(c(cc1C(C2(CCCCC2)O)C[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H](C1(O)CCCCC1)C[NH+](C)C
InChI	1/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/p+1/fC18H30NO3/h19H/q+1
InChI_3D	1S/C18H29NO3/c1-19(2)13-15(18(20)10-6-5-7-11-18)14-8-9-16(21-3)17(12-14)22-4/h8-9,12,15,20H,5-7,10-11,13H2,1-4H3/p+1/t15-/m0/s1
AuxInfo	1/1/N:13,14,15,16,7,8,9,1,2,10,11,3,17,4,18,5,6,12,19,20,21,22/E:(1,2)(6,7)(10,11)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s7;s8;s9;s10s11;;;;;;s4s12s17;s13s14s17;s12;s5s15;s6s16;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s20;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.1505,1.8157,0;4.9763,.831,0;4.3885,2.4633,0;4.0306,.4904,0;3.4427,2.1228,0;3.259,1.1346,0;2.2446,-2.6116,0;.878,-2.9756,0;-2.3886,3.3732,0;.866,3.5104,0;1.8805,-1.245,0;2.3818,-.3797,0;1.3793,-2.1103,0;2.3211,1.4817,0;-2.3856,2.3732,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;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;2.4952,-2.1789,0;1.9939,-3.0442,0;2.6772,-2.8622,0;1.3107,-3.2262,0;.6274,-3.4082,0;.4454,-2.725,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;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	CHEMBL101819_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101819_s0_p7.sdf