CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6565 (2905)

Formula C₁₈H₁₅NO₄

MW 309.32

InChIKey GOMVNCXQVLUIGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.9428

PSA 49.69

MR 87.461

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.65018

PM7_Total_Energy_ev -3778.94127

PM7_Electronic_Energy_ev -26618.00154

PM7_Dipole_Debye 5.90181

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.586

PM7_LUMO_Energy_ev -0.522

PM7_COSMO_Area_square_ang 315.57

PM7_COSMO_Volue_cubic_ang 350.67

PM7_Electron_Affinity_ev 0.522

PM7_Ionization_Energy_ev 8.586

PM7_Energy_Gap_ev 8.064

PM7_Global_Hardness_ev 4.032

PM7_Global_Softness_ev 0.24801587301587302

PM7_Chemical_Potential_ev -4.554

PM7_Electronigativity_ev 4.554

PM7_Back_Donation_Energy_ev -1.008

PM7_Electrophilicity_ev 2.5717901785714288

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-quinolin-4-one

SMILES c1cc2c(cc1c3cc(=O)c4ccc(cc4n3C)OC)OCO2

Canonical_SMILES COc1ccc2c(c1)n(C)c(cc2=O)c1ccc2c(c1)OCO2

InChI 1/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3

InChI_3D 1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3

AuxInfo 1/0/N:17,18,1,4,2,3,5,6,13,16,7,12,8,14,9,15,10,11,19,20,23,21,22/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s3;s5d10;s4d6;;s7d13;s8s13;;;;s9s14s17;d15;s10s16;s11s16;s12s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s17;s18;s18;s18;/rC:5.0118,2.8741,0;.8707,-.4993,0;5.8832,3.3761,0;;5.8696,1.3646,0;.8707,1.5185,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;6.7477,2.8624,0;6.7409,1.8553,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;8.2941,2.3484,0;2.6154,2.5125,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.7076,3.1669,0;7.6966,1.5376,0;-.8675,1.5063,0;4.5797,3.1257,0;.8712,-.9993,0;5.8865,3.8761,0;-.4326,-.2506,0;5.866,.8646,0;.8707,2.0185,0;3.9121,-.2597,0;8.6679,2.6804,0;8.6634,2.0113,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates ChEBI6565

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.sdf

Formula	C₁₈H₁₅NO₄
MW	309.32
InChIKey	GOMVNCXQVLUIGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.9428
PSA	49.69
MR	87.461
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.65018
PM7_Total_Energy_ev	-3778.94127
PM7_Electronic_Energy_ev	-26618.00154
PM7_Dipole_Debye	5.90181
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.586
PM7_LUMO_Energy_ev	-0.522
PM7_COSMO_Area_square_ang	315.57
PM7_COSMO_Volue_cubic_ang	350.67
PM7_Electron_Affinity_ev	0.522
PM7_Ionization_Energy_ev	8.586
PM7_Energy_Gap_ev	8.064
PM7_Global_Hardness_ev	4.032
PM7_Global_Softness_ev	0.24801587301587302
PM7_Chemical_Potential_ev	-4.554
PM7_Electronigativity_ev	4.554
PM7_Back_Donation_Energy_ev	-1.008
PM7_Electrophilicity_ev	2.5717901785714288
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-quinolin-4-one
SMILES	c1cc2c(cc1c3cc(=O)c4ccc(cc4n3C)OC)OCO2
Canonical_SMILES	COc1ccc2c(c1)n(C)c(cc2=O)c1ccc2c(c1)OCO2
InChI	1/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3
InChI_3D	1S/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3
AuxInfo	1/0/N:17,18,1,4,2,3,5,6,13,16,7,12,8,14,9,15,10,11,19,20,23,21,22/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s6d8;s3;s5d10;s4d6;;s7d13;s8s13;;;;s9s14s17;d15;s10s16;s11s16;s12s18;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s17;s18;s18;s18;/rC:5.0118,2.8741,0;.8707,-.4993,0;5.8832,3.3761,0;;5.8696,1.3646,0;.8707,1.5185,0;5.005,1.8683,0;1.7371,0,0;1.7414,1.0089,0;6.7477,2.8624,0;6.7409,1.8553,0;0,1.0089,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6039,-.5053,0;8.2941,2.3484,0;2.6154,2.5125,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;7.7076,3.1669,0;7.6966,1.5376,0;-.8675,1.5063,0;4.5797,3.1257,0;.8712,-.9993,0;5.8865,3.8761,0;-.4326,-.2506,0;5.866,.8646,0;.8707,2.0185,0;3.9121,-.2597,0;8.6679,2.6804,0;8.6634,2.0113,0;2.1154,2.514,0;2.6169,3.0125,0;3.1154,2.511,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	ChEBI6565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6565.sdf