CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI64_p0 (83)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey HRSIPKSSEVRSPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.1906

PSA 21.7

MR 68.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.80275

PM7_Total_Energy_ev -2629.18664

PM7_Electronic_Energy_ev -17725.21979

PM7_Dipole_Debye 1.89318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.349

PM7_LUMO_Energy_ev 0.261

PM7_COSMO_Area_square_ang 260

PM7_COSMO_Volue_cubic_ang 282.51

PM7_Electron_Affinity_ev -0.261

PM7_Ionization_Energy_ev 8.349

PM7_Energy_Gap_ev 8.61

PM7_Global_Hardness_ev 4.305

PM7_Global_Softness_ev 0.23228803716608595

PM7_Chemical_Potential_ev -4.044

PM7_Electronigativity_ev 4.044

PM7_Back_Donation_Energy_ev -1.07625

PM7_Electrophilicity_ev 1.8994118466898955

OPENEYE_Name (1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinoline

SMILES c1c2c(cc(c1OC)OC)C(N(CC2)C)C

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@H]2C)C

InChI 1/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3

InChI_3D 1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1

AuxInfo 1/0/N:10,11,12,13,7,8,1,2,9,3,4,5,6,14,15,16/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;;;s8s9s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.3535,1.4968,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates ChEBI64_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	HRSIPKSSEVRSPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.1906
PSA	21.7
MR	68.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.80275
PM7_Total_Energy_ev	-2629.18664
PM7_Electronic_Energy_ev	-17725.21979
PM7_Dipole_Debye	1.89318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.349
PM7_LUMO_Energy_ev	0.261
PM7_COSMO_Area_square_ang	260
PM7_COSMO_Volue_cubic_ang	282.51
PM7_Electron_Affinity_ev	-0.261
PM7_Ionization_Energy_ev	8.349
PM7_Energy_Gap_ev	8.61
PM7_Global_Hardness_ev	4.305
PM7_Global_Softness_ev	0.23228803716608595
PM7_Chemical_Potential_ev	-4.044
PM7_Electronigativity_ev	4.044
PM7_Back_Donation_Energy_ev	-1.07625
PM7_Electrophilicity_ev	1.8994118466898955
OPENEYE_Name	(1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1c2c(cc(c1OC)OC)C(N(CC2)C)C
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@H]2C)C
InChI	1/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3
InChI_3D	1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3/t9-/m0/s1
AuxInfo	1/0/N:10,11,12,13,7,8,1,2,9,3,4,5,6,14,15,16/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;s7;s4;s9;;;;s8s9s11;s5s12;s6s13;s1;s2;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;4.3535,1.4968,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;.8712,-.9993,0;.8707,2.0185,0;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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	ChEBI64_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI64_p0.sdf