CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178978 (95035)

Formula C₁₀H₁₁NO₂

MW 177.2

InChIKey DWHSGRLKLUGKOU-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 2

Unbranched_Chain 1

Chiral_Centers 0

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 0.3

logP 0.8985

PSA 52.82

MR 54.931

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.19512

PM7_Total_Energy_ev -2153.33531

PM7_Electronic_Energy_ev -11987.42786

PM7_Dipole_Debye 1.00453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.528

PM7_COSMO_Area_square_ang 202.39

PM7_COSMO_Volue_cubic_ang 208.34

PM7_Electron_Affinity_ev 0.528

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.6437214851722897

OPENEYE_Name 1-methyl-3,4-dihydroisoquinoline-6,7-diol

SMILES c1c2c(cc(c1O)O)CCN=C2C

Canonical_SMILES CC1=NCCc2c1cc(O)c(c2)O

InChI 1/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3

InChI_3D 1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3

AuxInfo 1/0/N:10,8,9,2,1,7,4,3,6,5,11,13,12/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;d7s9;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s13;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.2998,1.2551,0;-.8646,-1.0013,0;

Duplicates ChEBI178978

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.sdf

Formula	C₁₀H₁₁NO₂
MW	177.2
InChIKey	DWHSGRLKLUGKOU-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	2
Unbranched_Chain	1
Chiral_Centers	0
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	0.3
logP	0.8985
PSA	52.82
MR	54.931
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.19512
PM7_Total_Energy_ev	-2153.33531
PM7_Electronic_Energy_ev	-11987.42786
PM7_Dipole_Debye	1.00453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.528
PM7_COSMO_Area_square_ang	202.39
PM7_COSMO_Volue_cubic_ang	208.34
PM7_Electron_Affinity_ev	0.528
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.6437214851722897
OPENEYE_Name	1-methyl-3,4-dihydroisoquinoline-6,7-diol
SMILES	c1c2c(cc(c1O)O)CCN=C2C
Canonical_SMILES	CC1=NCCc2c1cc(O)c(c2)O
InChI	1/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3
InChI_3D	1S/C10H11NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-5,12-13H,2-3H2,1H3
AuxInfo	1/0/N:10,8,9,2,1,7,4,3,6,5,11,13,12/rA:24nCCCCCCCCCCNOOHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s4;s8;s7;d7s9;s5;s6;s1;s2;s8;s8;s9;s9;s10;s10;s10;s12;s13;/rC:.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;;2.6125,1.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6154,2.5125,0;3.4848,1.0014,0;-.8675,1.5063,0;-.8653,-.5013,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.1154,2.514,0;3.1154,2.511,0;2.6169,3.0125,0;-1.2998,1.2551,0;-.8646,-1.0013,0;
Duplicates	ChEBI178978
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178978.sdf