CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179177_p0 (95217)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey XHGLVMDBZZZXDP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.19

logP 0.8721

PSA 89.79

MR 61.0985

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.32762

PM7_Total_Energy_ev -2894.0566

PM7_Electronic_Energy_ev -17805.44339

PM7_Dipole_Debye 2.98688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.793

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 230.23

PM7_COSMO_Volue_cubic_ang 253.73

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.793

PM7_Energy_Gap_ev 8.559

PM7_Global_Hardness_ev 4.2795

PM7_Global_Softness_ev 0.23367215796237878

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.069875

PM7_Electrophilicity_ev 2.380147476340694

OPENEYE_Name (1~{S})-6,7-dihydroxy-1-methyl-3,4-dihydro-2~{H}-isoquinoline-1-carboxylic acid

SMILES c1c2c(cc(c1O)O)C(NCC2)(C(=O)O)C

Canonical_SMILES OC(=O)[C@@]1(C)NCCc2c1cc(O)c(c2)O

InChI 1/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m0/s1

AuxInfo 1/1/N:11,8,9,1,2,3,4,5,6,7,10,12,14,15,13,16/E:(15,16)/F:11,8,9,1,2,3,4,5,6,7,10,12,14,15,16,13/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s8;s4s7;s10;s9s10;d7;s5;s6;s7;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s14;s15;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.7428,2.8485,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;3.4848,1.0014,0;3.4047,3.7896,0;-.8653,-.5013,0;-.8675,1.5063,0;4.7269,2.6708,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;5.0499,3.0525,0;

Duplicates ChEBI179177_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	XHGLVMDBZZZXDP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.19
logP	0.8721
PSA	89.79
MR	61.0985
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.32762
PM7_Total_Energy_ev	-2894.0566
PM7_Electronic_Energy_ev	-17805.44339
PM7_Dipole_Debye	2.98688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.793
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	230.23
PM7_COSMO_Volue_cubic_ang	253.73
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.793
PM7_Energy_Gap_ev	8.559
PM7_Global_Hardness_ev	4.2795
PM7_Global_Softness_ev	0.23367215796237878
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.069875
PM7_Electrophilicity_ev	2.380147476340694
OPENEYE_Name	(1~{S})-6,7-dihydroxy-1-methyl-3,4-dihydro-2~{H}-isoquinoline-1-carboxylic acid
SMILES	c1c2c(cc(c1O)O)C(NCC2)(C(=O)O)C
Canonical_SMILES	OC(=O)[C@@]1(C)NCCc2c1cc(O)c(c2)O
InChI	1/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m0/s1
AuxInfo	1/1/N:11,8,9,1,2,3,4,5,6,7,10,12,14,15,13,16/E:(15,16)/F:11,8,9,1,2,3,4,5,6,7,10,12,14,15,16,13/rA:29cCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;s8;s4s7;s10;s9s10;d7;s5;s6;s7;s1;s2;s8;s8;s9;s9;s11;s11;s11;s12;s14;s15;s16;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;3.7428,2.8485,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;3.4848,1.0014,0;3.4047,3.7896,0;-.8653,-.5013,0;-.8675,1.5063,0;4.7269,2.6708,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;3.9191,1.2491,0;-.8646,-1.0013,0;-1.2998,1.2551,0;5.0499,3.0525,0;
Duplicates	ChEBI179177_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p0.sdf