CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182576 (97628)

Formula C₁₇H₁₇NO₅

MW 315.33

InChIKey RKXDYKMWUHSLGF-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 1.7418

PSA 88.02

MR 86.4805

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.93781

PM7_Total_Energy_ev -3979.3318

PM7_Electronic_Energy_ev -29829.12446

PM7_Dipole_Debye 5.05651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 308.41

PM7_COSMO_Volue_cubic_ang 360.99

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 2.644797334830398

OPENEYE_Name (3~{R},4~{R})-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one

SMILES c1cc2c(c(c1)O)C(C(C(=O)N2)OC)(c3ccc(cc3)OC)O

Canonical_SMILES COc1ccc(cc1)[C@]1(O)[C@@H](OC)C(=O)Nc2c1c(O)ccc2

InChI 1/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/f/h18H

InChI_3D 1S/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/t15-,17+/m0/s1

AuxInfo 1/1/N:16,17,1,4,5,2,3,6,7,8,11,10,12,9,14,13,15,18,20,19,21,22,23/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;s6d7;d5s9;;s13;s8s9s14;;;s10s13;d13;s12;s15;s11s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;/rC:0,1.0089,0;3.3702,-2.7893,0;4.706,-1.6821,0;.8707,1.5185,0;;4.0117,-3.5632,0;5.3475,-2.456,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;5.0036,-3.4005,0;.8707,-.4993,0;3.4848,1.0014,0;3.4805,-.0073,0;2.6039,-.5053,0;5.2941,-5.108,0;5.4519,.3298,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;1.9572,-1.268,0;5.6418,-4.1704,0;4.4662,.1613,0;-.4338,1.2576,0;2.8772,-2.8724,0;4.8792,-1.213,0;.8707,2.0185,0;-.4326,-.2506,0;3.8365,-4.0315,0;5.8402,-2.3707,0;3.6487,-.4782,0;4.8253,-4.9342,0;5.7629,-5.2818,0;5.1202,-5.5768,0;5.3676,.8227,0;5.5362,-.163,0;5.9447,.4141,0;2.614,2.0125,0;.439,-1.7498,0;2.1258,-1.7388,0;

Duplicates ChEBI182576

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.sdf

Formula	C₁₇H₁₇NO₅
MW	315.33
InChIKey	RKXDYKMWUHSLGF-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	1.7418
PSA	88.02
MR	86.4805
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.93781
PM7_Total_Energy_ev	-3979.3318
PM7_Electronic_Energy_ev	-29829.12446
PM7_Dipole_Debye	5.05651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	308.41
PM7_COSMO_Volue_cubic_ang	360.99
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	2.644797334830398
OPENEYE_Name	(3~{R},4~{R})-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one
SMILES	c1cc2c(c(c1)O)C(C(C(=O)N2)OC)(c3ccc(cc3)OC)O
Canonical_SMILES	COc1ccc(cc1)[C@]1(O)[C@@H](OC)C(=O)Nc2c1c(O)ccc2
InChI	1/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/f/h18H
InChI_3D	1S/C17H17NO5/c1-22-11-8-6-10(7-9-11)17(21)14-12(4-3-5-13(14)19)18-16(20)15(17)23-2/h3-9,15,19,21H,1-2H3,(H,18,20)/t15-,17+/m0/s1
AuxInfo	1/1/N:16,17,1,4,5,2,3,6,7,8,11,10,12,9,14,13,15,18,20,19,21,22,23/E:(6,7)(8,9)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;;s4d9;s6d7;d5s9;;s13;s8s9s14;;;s10s13;d13;s12;s15;s11s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s14;s16;s16;s16;s17;s17;s17;s18;s20;s21;/rC:0,1.0089,0;3.3702,-2.7893,0;4.706,-1.6821,0;.8707,1.5185,0;;4.0117,-3.5632,0;5.3475,-2.456,0;3.7207,-1.8526,0;1.7371,0,0;1.7414,1.0089,0;5.0036,-3.4005,0;.8707,-.4993,0;3.4848,1.0014,0;3.4805,-.0073,0;2.6039,-.5053,0;5.2941,-5.108,0;5.4519,.3298,0;2.6125,1.5125,0;4.3535,1.4968,0;.8718,-1.4993,0;1.9572,-1.268,0;5.6418,-4.1704,0;4.4662,.1613,0;-.4338,1.2576,0;2.8772,-2.8724,0;4.8792,-1.213,0;.8707,2.0185,0;-.4326,-.2506,0;3.8365,-4.0315,0;5.8402,-2.3707,0;3.6487,-.4782,0;4.8253,-4.9342,0;5.7629,-5.2818,0;5.1202,-5.5768,0;5.3676,.8227,0;5.5362,-.163,0;5.9447,.4141,0;2.614,2.0125,0;.439,-1.7498,0;2.1258,-1.7388,0;
Duplicates	ChEBI182576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182576.sdf