CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5351_p0 (2258)

Formula C₁₃H₁₉NO₃

MW 237.3

InChIKey HRJQUAXWKYISJC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 1.8962

PSA 41.93

MR 70.499

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.66651

PM7_Total_Energy_ev -2924.35785

PM7_Electronic_Energy_ev -20056.34306

PM7_Dipole_Debye 1.62796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev 0.113

PM7_COSMO_Area_square_ang 263.48

PM7_COSMO_Volue_cubic_ang 293.12

PM7_Electron_Affinity_ev -0.113

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.874

PM7_Global_Hardness_ev 4.437

PM7_Global_Softness_ev 0.225377507324769

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -1.10925

PM7_Electrophilicity_ev 2.106938922695515

OPENEYE_Name (1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinolin-5-ol

SMILES c1c2c(c(c(c1OC)OC)O)CCN(C2C)C

Canonical_SMILES COc1cc2[C@H](C)N(C)CCc2c(c1OC)O

InChI 1/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3

InChI_3D 1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:10,11,12,13,7,8,1,9,3,2,4,5,6,14,15,16,17/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s3;s7;s2;s9;;;;s8s9s11;s5;s4s12;s6s13;s1;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:.8707,1.5185,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;.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;-.8705,2.5063,0;-1.732,-.0025,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8675,1.5063,0;-.8653,-.5013,0;.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;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.3705,2.5048,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;1.3051,-1.7488,0;

Duplicates ChEBI5351_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.sdf

Formula	C₁₃H₁₉NO₃
MW	237.3
InChIKey	HRJQUAXWKYISJC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	1.8962
PSA	41.93
MR	70.499
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.66651
PM7_Total_Energy_ev	-2924.35785
PM7_Electronic_Energy_ev	-20056.34306
PM7_Dipole_Debye	1.62796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	0.113
PM7_COSMO_Area_square_ang	263.48
PM7_COSMO_Volue_cubic_ang	293.12
PM7_Electron_Affinity_ev	-0.113
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.874
PM7_Global_Hardness_ev	4.437
PM7_Global_Softness_ev	0.225377507324769
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-1.10925
PM7_Electrophilicity_ev	2.106938922695515
OPENEYE_Name	(1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1~{H}-isoquinolin-5-ol
SMILES	c1c2c(c(c(c1OC)OC)O)CCN(C2C)C
Canonical_SMILES	COc1cc2[C@H](C)N(C)CCc2c(c1OC)O
InChI	1/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3
InChI_3D	1S/C13H19NO3/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2/h7-8,15H,5-6H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:10,11,12,13,7,8,1,9,3,2,4,5,6,14,15,16,17/rA:36cCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;s3;s7;s2;s9;;;;s8s9s11;s5;s4s12;s6s13;s1;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s15;/rC:.8707,1.5185,0;1.7414,1.0089,0;1.7371,0,0;0,1.0089,0;.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;-.8705,2.5063,0;-1.732,-.0025,0;3.4848,1.0014,0;.8718,-1.4993,0;-.8675,1.5063,0;-.8653,-.5013,0;.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;1.5875,1.9589,0;2.3546,2.6004,0;1.6503,2.6633,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-.3705,2.5078,0;-.8719,3.0063,0;-1.3705,2.5048,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;1.3051,-1.7488,0;
Duplicates	ChEBI5351_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p0.sdf