CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179177_p7 (95218)

Formula C₁₁H₁₃NO₄

MW 223.23

InChIKey XHGLVMDBZZZXDP-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 31

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.48

logP 1.0863

PSA 94.37

MR 62.0612

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.7408

PM7_Total_Energy_ev -2893.21069

PM7_Electronic_Energy_ev -17850.97227

PM7_Dipole_Debye 11.02653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.428

PM7_COSMO_Area_square_ang 228.96

PM7_COSMO_Volue_cubic_ang 254

PM7_Electron_Affinity_ev 0.428

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 2.5718289845682647

OPENEYE_Name (1~{S})-6,7-dihydroxy-1-methyl-3,4-dihydro-2~{H}-isoquinolin-2-ium-1-carboxylate

SMILES c1c2c(cc(c1O)O)C([NH2+]CC2)(C(=O)[O-])C

Canonical_SMILES OC(=O)[C@@]1(C)[NH2+]CCc2c1cc(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/h12H

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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/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;s12;/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;4.7269,2.6708,0;-.8653,-.5013,0;-.8675,1.5063,0;3.4047,3.7896,0;.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;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates ChEBI179177_p7;ChEBI194092

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.sdf

Formula	C₁₁H₁₃NO₄
MW	223.23
InChIKey	XHGLVMDBZZZXDP-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	31
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.48
logP	1.0863
PSA	94.37
MR	62.0612
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.7408
PM7_Total_Energy_ev	-2893.21069
PM7_Electronic_Energy_ev	-17850.97227
PM7_Dipole_Debye	11.02653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.428
PM7_COSMO_Area_square_ang	228.96
PM7_COSMO_Volue_cubic_ang	254
PM7_Electron_Affinity_ev	0.428
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	2.5718289845682647
OPENEYE_Name	(1~{S})-6,7-dihydroxy-1-methyl-3,4-dihydro-2~{H}-isoquinolin-2-ium-1-carboxylate
SMILES	c1c2c(cc(c1O)O)C([NH2+]CC2)(C(=O)[O-])C
Canonical_SMILES	OC(=O)[C@@]1(C)[NH2+]CCc2c1cc(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/h12H
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)/p+1/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:m/E:m/rA:29cCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHH/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;s12;/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;4.7269,2.6708,0;-.8653,-.5013,0;-.8675,1.5063,0;3.4047,3.7896,0;.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;3.6585,1.4703,0;-.8646,-1.0013,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	ChEBI179177_p7;ChEBI194092
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179177_p7.sdf