CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31040 (9077)

Formula C₁₁H₁₁NO

MW 173.21

InChIKey VURVLXBBBLUBSZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 2.5572

PSA 33.12

MR 53.698

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.06066

PM7_Total_Energy_ev -1981.17549

PM7_Electronic_Energy_ev -11348.90382

PM7_Dipole_Debye 2.47519

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.601

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 204.83

PM7_COSMO_Volue_cubic_ang 211.12

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.601

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.671

PM7_Electronigativity_ev 4.671

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.7758576335877865

OPENEYE_Name 1,3-dimethylisoquinolin-8-ol

SMILES c1cc2cc(nc(c2c(c1)O)C)C

Canonical_SMILES Cc1cc2cccc(c2c(n1)C)O

InChI 1/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3

InChI_3D 1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3

AuxInfo 1/0/N:10,11,1,2,3,4,8,9,5,7,6,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;d3s6;s4;d6;s8;s9;d8s9;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;2.6154,2.5125,0;3.4848,1.0014,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.4377,2.7685,0;

Duplicates ChEBI31040

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.sdf

Formula	C₁₁H₁₁NO
MW	173.21
InChIKey	VURVLXBBBLUBSZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	2.5572
PSA	33.12
MR	53.698
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.06066
PM7_Total_Energy_ev	-1981.17549
PM7_Electronic_Energy_ev	-11348.90382
PM7_Dipole_Debye	2.47519
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.601
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	204.83
PM7_COSMO_Volue_cubic_ang	211.12
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.601
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.671
PM7_Electronigativity_ev	4.671
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.7758576335877865
OPENEYE_Name	1,3-dimethylisoquinolin-8-ol
SMILES	c1cc2cc(nc(c2c(c1)O)C)C
Canonical_SMILES	Cc1cc2cccc(c2c(n1)C)O
InChI	1/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3
InChI_3D	1S/C11H11NO/c1-7-6-9-4-3-5-10(13)11(9)8(2)12-7/h3-6,13H,1-2H3
AuxInfo	1/0/N:10,11,1,2,3,4,8,9,5,7,6,12,13/rA:24nCCCCCCCCCCCNOHHHHHHHHHHH/rB:d1;s1;;s2d4;s5;d3s6;s4;d6;s8;s9;d8s9;s7;s1;s2;s3;s4;s10;s10;s10;s11;s11;s11;s13;/rC:;.8707,-.4993,0;0,1.0089,0;2.6039,-.5053,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;3.4805,-.0073,0;2.6125,1.5125,0;4.3437,-.5122,0;2.6154,2.5125,0;3.4848,1.0014,0;.8707,2.5185,0;-.4326,-.2506,0;.8712,-.9993,0;-.4338,1.2576,0;2.6011,-1.0053,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;.4377,2.7685,0;
Duplicates	ChEBI31040
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31040.sdf