CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101755_s0_p7 (1890)

Formula C₁₄H₂₀NO₂

MW 234.32

InChIKey VZVQYRAMKUVLKJ-JRXSIRPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 1.0377

PSA 46.1

MR 68.6411

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.55613

PM7_Total_Energy_ev -2759.92374

PM7_Electronic_Energy_ev -19680.85645

PM7_Dipole_Debye 16.61417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.947

PM7_LUMO_Energy_ev -3.512

PM7_COSMO_Area_square_ang 262.85

PM7_COSMO_Volue_cubic_ang 294.46

PM7_Electron_Affinity_ev 3.512

PM7_Ionization_Energy_ev 10.947

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -7.2295

PM7_Electronigativity_ev 7.2295

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 7.029679926025555

OPENEYE_Name [(1~{S})-1-methyl-2-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethyl]ammonium

SMILES c12c(c3c(c(c1OCC2)CC(C)[NH3+])CCO3)C

Canonical_SMILES Cc1c2OCCc2c(c2c1CCO2)C[C@@H]([NH3+])C

InChI 1/C14H19NO2/c1-8(15)7-12-11-4-6-16-13(11)9(2)10-3-5-17-14(10)12/h8H,3-7,15H2,1-2H3/p+1/fC14H20NO2/h15H/q+1

InChI_3D 1S/C14H19NO2/c1-8(15)7-12-11-4-6-16-13(11)9(2)10-3-5-17-14(10)12/h8H,3-7,15H2,1-2H3/p+1/t8-/m0/s1

AuxInfo 1/1/N:12,11,7,8,9,10,13,14,3,1,2,4,5,6,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s1;s2;s7;s8;s3;;s4;s12s13;s14;s5s10;s6s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;/rC:1.5554,-.5054,0;3.2903,.4998,0;2.4229,-1.0029,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4248,-2.0029,0;2.4302,4.0075,0;2.4253,2.0075,0;2.4278,3.0075,0;3.4278,3.0051,0;4.2421,-.8105,0;.5942,.8178,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;1.9302,4.0087,0;2.9302,4.0063,0;2.4314,4.5075,0;1.9253,2.0087,0;2.9253,2.0063,0;1.9278,3.0087,0;3.429,3.5051,0;3.4266,2.5051,0;3.9278,3.0038,0;

Duplicates CHEMBL101755_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.sdf

Formula	C₁₄H₂₀NO₂
MW	234.32
InChIKey	VZVQYRAMKUVLKJ-JRXSIRPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	1.0377
PSA	46.1
MR	68.6411
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.55613
PM7_Total_Energy_ev	-2759.92374
PM7_Electronic_Energy_ev	-19680.85645
PM7_Dipole_Debye	16.61417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.947
PM7_LUMO_Energy_ev	-3.512
PM7_COSMO_Area_square_ang	262.85
PM7_COSMO_Volue_cubic_ang	294.46
PM7_Electron_Affinity_ev	3.512
PM7_Ionization_Energy_ev	10.947
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-7.2295
PM7_Electronigativity_ev	7.2295
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	7.029679926025555
OPENEYE_Name	[(1~{S})-1-methyl-2-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)ethyl]ammonium
SMILES	c12c(c3c(c(c1OCC2)CC(C)[NH3+])CCO3)C
Canonical_SMILES	Cc1c2OCCc2c(c2c1CCO2)C[C@@H]([NH3+])C
InChI	1/C14H19NO2/c1-8(15)7-12-11-4-6-16-13(11)9(2)10-3-5-17-14(10)12/h8H,3-7,15H2,1-2H3/p+1/fC14H20NO2/h15H/q+1
InChI_3D	1S/C14H19NO2/c1-8(15)7-12-11-4-6-16-13(11)9(2)10-3-5-17-14(10)12/h8H,3-7,15H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:12,11,7,8,9,10,13,14,3,1,2,4,5,6,15,16,17/F:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s1;s2;s7;s8;s3;;s4;s12s13;s14;s5s10;s6s9;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;/rC:1.5554,-.5054,0;3.2903,.4998,0;2.4229,-1.0029,0;2.4229,1.0075,0;3.2903,-.5011,0;1.5554,.5054,0;.5941,-.8175,0;4.2423,.8089,0;;4.8306,-.0007,0;2.4248,-2.0029,0;2.4302,4.0075,0;2.4253,2.0075,0;2.4278,3.0075,0;3.4278,3.0051,0;4.2421,-.8105,0;.5942,.8178,0;.7974,-1.2743,0;.1611,-1.0675,0;4.039,1.2657,0;4.6753,1.0589,0;-.3715,-.3346,0;-.3716,.3346,0;5.2022,.3339,0;5.2022,-.3353,0;2.9248,-2.002,0;1.9248,-2.0038,0;2.4257,-2.5029,0;1.9302,4.0087,0;2.9302,4.0063,0;2.4314,4.5075,0;1.9253,2.0087,0;2.9253,2.0063,0;1.9278,3.0087,0;3.429,3.5051,0;3.4266,2.5051,0;3.9278,3.0038,0;
Duplicates	CHEMBL101755_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p7.sdf