CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5351_p7 (2259)

Formula C₁₃H₂₀NO₃

MW 238.31

InChIKey HRJQUAXWKYISJC-VDCPPPSUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.1104

PSA 43.13

MR 71.4617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.13917

PM7_Total_Energy_ev -2931.85256

PM7_Electronic_Energy_ev -20411.49753

PM7_Dipole_Debye 11.08305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.049

PM7_LUMO_Energy_ev -3.723

PM7_COSMO_Area_square_ang 265.31

PM7_COSMO_Volue_cubic_ang 294.95

PM7_Electron_Affinity_ev 3.723

PM7_Ionization_Energy_ev 12.049

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -7.886

PM7_Electronigativity_ev 7.886

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 7.469252462166707

OPENEYE_Name (1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol

SMILES c1c2c(c(c(c1OC)OC)O)CC[NH+](C2C)C

Canonical_SMILES COc1cc2[C@H](C)[N@@H+](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/p+1/fC13H20NO3/h14H/q+1

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/p+1/t8-/m0/s1

AuxInfo 1/1/N:10,11,12,13,7,8,1,9,3,2,4,5,6,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;4.0927,2.6424,0;-.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;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;-.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;3.9768,.9121,0;

Duplicates ChEBI5351_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.sdf

Formula	C₁₃H₂₀NO₃
MW	238.31
InChIKey	HRJQUAXWKYISJC-VDCPPPSUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.1104
PSA	43.13
MR	71.4617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.13917
PM7_Total_Energy_ev	-2931.85256
PM7_Electronic_Energy_ev	-20411.49753
PM7_Dipole_Debye	11.08305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.049
PM7_LUMO_Energy_ev	-3.723
PM7_COSMO_Area_square_ang	265.31
PM7_COSMO_Volue_cubic_ang	294.95
PM7_Electron_Affinity_ev	3.723
PM7_Ionization_Energy_ev	12.049
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-7.886
PM7_Electronigativity_ev	7.886
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	7.469252462166707
OPENEYE_Name	(1~{S},2~{S})-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-ol
SMILES	c1c2c(c(c(c1OC)OC)O)CC[NH+](C2C)C
Canonical_SMILES	COc1cc2[C@H](C)[N@@H+](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/p+1/fC13H20NO3/h14H/q+1
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/p+1/t8-/m0/s1
AuxInfo	1/1/N:10,11,12,13,7,8,1,9,3,2,4,5,6,14,15,16,17/F:m/rA:37cCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/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;s14;/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;4.0927,2.6424,0;-.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;3.6238,2.8161,0;4.5615,2.4687,0;4.2664,3.1113,0;-.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;3.9768,.9121,0;
Duplicates	ChEBI5351_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5351_p7.sdf