CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101755_s0_p0 (1889)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey VZVQYRAMKUVLKJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.25

logP 2.4548

PSA 44.48

MR 67.3834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.84693

PM7_Total_Energy_ev -2752.77456

PM7_Electronic_Energy_ev -19365.11798

PM7_Dipole_Debye 1.84278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev 0.104

PM7_COSMO_Area_square_ang 260.29

PM7_COSMO_Volue_cubic_ang 292.32

PM7_Electron_Affinity_ev -0.104

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 8.351

PM7_Global_Hardness_ev 4.1755

PM7_Global_Softness_ev 0.23949227637408693

PM7_Chemical_Potential_ev -4.0715

PM7_Electronigativity_ev 4.0715

PM7_Back_Donation_Energy_ev -1.043875

PM7_Electrophilicity_ev 1.985045174230631

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

SMILES c12c(c3c(c(c1OCC2)CC(C)N)CCO3)C

Canonical_SMILES C[C@@H](Cc1c2OCCc2c(c2c1CCO2)C)N

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

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/t8-/m0/s1

AuxInfo 1/0/N:12,11,7,8,9,10,13,14,3,1,2,4,5,6,15,16,17/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;3.6788,3.4375,0;3.6767,2.5714,0;

Duplicates CHEMBL101755_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	VZVQYRAMKUVLKJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.25
logP	2.4548
PSA	44.48
MR	67.3834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.84693
PM7_Total_Energy_ev	-2752.77456
PM7_Electronic_Energy_ev	-19365.11798
PM7_Dipole_Debye	1.84278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	0.104
PM7_COSMO_Area_square_ang	260.29
PM7_COSMO_Volue_cubic_ang	292.32
PM7_Electron_Affinity_ev	-0.104
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	8.351
PM7_Global_Hardness_ev	4.1755
PM7_Global_Softness_ev	0.23949227637408693
PM7_Chemical_Potential_ev	-4.0715
PM7_Electronigativity_ev	4.0715
PM7_Back_Donation_Energy_ev	-1.043875
PM7_Electrophilicity_ev	1.985045174230631
OPENEYE_Name	(2~{S})-1-(8-methyl-2,3,6,7-tetrahydrofuro[2,3-f]benzofuran-4-yl)propan-2-amine
SMILES	c12c(c3c(c(c1OCC2)CC(C)N)CCO3)C
Canonical_SMILES	C[C@@H](Cc1c2OCCc2c(c2c1CCO2)C)N
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
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/t8-/m0/s1
AuxInfo	1/0/N:12,11,7,8,9,10,13,14,3,1,2,4,5,6,15,16,17/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/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;/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;3.6788,3.4375,0;3.6767,2.5714,0;
Duplicates	CHEMBL101755_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101755_s0_p0.sdf