CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179577 (95548)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey XUCRLUHFLBPVRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.2454

PSA 62.58

MR 81.734

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.38403

PM7_Total_Energy_ev -3361.72527

PM7_Electronic_Energy_ev -23249.39566

PM7_Dipole_Debye 2.32178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.89

PM7_LUMO_Energy_ev -1.055

PM7_COSMO_Area_square_ang 296.54

PM7_COSMO_Volue_cubic_ang 331.84

PM7_Electron_Affinity_ev 1.055

PM7_Ionization_Energy_ev 8.89

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.9725

PM7_Electronigativity_ev 4.9725

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 3.1558080727504785

OPENEYE_Name 1-[(4-hydroxyphenyl)methyl]-6-methoxy-isoquinolin-7-ol

SMILES c1cc(ccc1Cc2c3cc(c(cc3ccn2)OC)O)O

Canonical_SMILES COc1cc2ccnc(c2cc1O)Cc1ccc(cc1)O

InChI 1/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3

InChI_3D 1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3

AuxInfo 1/0/N:16,1,2,3,4,5,8,17,6,7,11,9,12,10,15,13,14,18,19,20,21/E:(2,3)(4,5)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s5d6;d7s9;s1d2;s3d4;s7;s6d13;s10;;s11s15;s8d15;s12;s13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s19;s20;/rC:1.7523,4.0125,0;3.4873,4.0075,0;1.7552,5.0177,0;3.4902,5.0127,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;2.6242,5.5229,0;0,1.0089,0;;2.6125,1.5125,0;-.8638,-1.5013,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6271,6.5229,0;-.8675,1.5063,0;-.8653,-.5013,0;1.3189,3.7632,0;3.9192,3.7556,0;1.3222,5.2677,0;3.9247,5.2601,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.1154,2.511,0;2.1154,2.514,0;2.1948,6.7741,0;-1.2998,1.2551,0;

Duplicates ChEBI179577

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	XUCRLUHFLBPVRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.2454
PSA	62.58
MR	81.734
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.38403
PM7_Total_Energy_ev	-3361.72527
PM7_Electronic_Energy_ev	-23249.39566
PM7_Dipole_Debye	2.32178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.89
PM7_LUMO_Energy_ev	-1.055
PM7_COSMO_Area_square_ang	296.54
PM7_COSMO_Volue_cubic_ang	331.84
PM7_Electron_Affinity_ev	1.055
PM7_Ionization_Energy_ev	8.89
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.9725
PM7_Electronigativity_ev	4.9725
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	3.1558080727504785
OPENEYE_Name	1-[(4-hydroxyphenyl)methyl]-6-methoxy-isoquinolin-7-ol
SMILES	c1cc(ccc1Cc2c3cc(c(cc3ccn2)OC)O)O
Canonical_SMILES	COc1cc2ccnc(c2cc1O)Cc1ccc(cc1)O
InChI	1/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3
InChI_3D	1S/C17H15NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-7,9-10,19-20H,8H2,1H3
AuxInfo	1/0/N:16,1,2,3,4,5,8,17,6,7,11,9,12,10,15,13,14,18,19,20,21/E:(2,3)(4,5)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s5d6;d7s9;s1d2;s3d4;s7;s6d13;s10;;s11s15;s8d15;s12;s13;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s19;s20;/rC:1.7523,4.0125,0;3.4873,4.0075,0;1.7552,5.0177,0;3.4902,5.0127,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;2.6242,5.5229,0;0,1.0089,0;;2.6125,1.5125,0;-.8638,-1.5013,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6271,6.5229,0;-.8675,1.5063,0;-.8653,-.5013,0;1.3189,3.7632,0;3.9192,3.7556,0;1.3222,5.2677,0;3.9247,5.2601,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;3.1154,2.511,0;2.1154,2.514,0;2.1948,6.7741,0;-1.2998,1.2551,0;
Duplicates	ChEBI179577
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179577.sdf