CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179254_p0 (95267)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey AASFZUCQPYZSBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.5846

PSA 43.7

MR 59.538

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.12827

PM7_Total_Energy_ev -2330.08916

PM7_Electronic_Energy_ev -14337.15717

PM7_Dipole_Debye 2.85003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev 0.022

PM7_COSMO_Area_square_ang 220.41

PM7_COSMO_Volue_cubic_ang 238.87

PM7_Electron_Affinity_ev -0.022

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.311

PM7_Electronigativity_ev 4.311

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.144555850450035

OPENEYE_Name (1~{R},2~{R})-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinoline-5,6-diol

SMILES c1cc(c(c2c1C(N(CC2)C)C)O)O

Canonical_SMILES CN1CCc2c([C@H]1C)ccc(c2O)O

InChI 1/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:10,11,1,2,7,8,9,3,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;s9;;s8s9s11;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.3535,1.4968,0;3.4848,1.0014,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.8646,-1.0013,0;1.305,-1.7488,0;

Duplicates ChEBI179254_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	AASFZUCQPYZSBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.5846
PSA	43.7
MR	59.538
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.12827
PM7_Total_Energy_ev	-2330.08916
PM7_Electronic_Energy_ev	-14337.15717
PM7_Dipole_Debye	2.85003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	0.022
PM7_COSMO_Area_square_ang	220.41
PM7_COSMO_Volue_cubic_ang	238.87
PM7_Electron_Affinity_ev	-0.022
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.311
PM7_Electronigativity_ev	4.311
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.144555850450035
OPENEYE_Name	(1~{R},2~{R})-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinoline-5,6-diol
SMILES	c1cc(c(c2c1C(N(CC2)C)C)O)O
Canonical_SMILES	CN1CCc2c([C@H]1C)ccc(c2O)O
InChI	1/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-7-8-3-4-10(13)11(14)9(8)5-6-12(7)2/h3-4,7,13-14H,5-6H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:10,11,1,2,7,8,9,3,4,5,6,12,13,14/rA:29cCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s4d5;s4;s7;s3;s9;;s8s9s11;s5;s6;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s13;s14;/rC:.8707,1.5185,0;0,1.0089,0;1.7414,1.0089,0;1.7371,0,0;;.8707,-.4993,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.3535,1.4968,0;3.4848,1.0014,0;-.8653,-.5013,0;.8718,-1.4993,0;.8707,2.0185,0;-.4338,1.2576,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;4.6012,1.0624,0;4.1058,1.9311,0;4.7878,1.7445,0;-.8646,-1.0013,0;1.305,-1.7488,0;
Duplicates	ChEBI179254_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179254_p0.sdf