CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4951 (2078)

Formula C₁₅H₁₁NO₄

MW 269.26

InChIKey HHCAZEOWGVDROC-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.4186

PSA 60.55

MR 74.6297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.76582

PM7_Total_Energy_ev -3356.61932

PM7_Electronic_Energy_ev -22274.10057

PM7_Dipole_Debye 4.43267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 264.45

PM7_COSMO_Volue_cubic_ang 290.41

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.708

PM7_Global_Hardness_ev 3.854

PM7_Global_Softness_ev 0.2594706798131811

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -0.9635

PM7_Electrophilicity_ev 2.7499761286974573

OPENEYE_Name 11-methoxy-5~{H}-[1,3]dioxolo[4,5-b]acridin-10-one

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc4c(c3OC)OCO4

Canonical_SMILES COc1c2OCOc2cc2c1c(=O)c1c([nH]2)cccc1

InChI 1/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)

AuxInfo 1/1/N:15,1,2,3,4,5,14,6,8,9,10,7,13,11,12,16,17,20,18,19/F:m/rA:31nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d10;d7s11;s6s7;;;s8s9;d13;s10s14;s11s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;/rC:;.0094,-1.028,0;.8838,.5166,0;.8977,-1.5292,0;4.4063,-1.5119,0;1.7714,.0106,0;3.5348,.0082,0;1.7758,-1.0134,0;3.5326,-1.0102,0;5.2775,-1.0088,0;5.2807,.0027,0;4.4076,.5089,0;2.6553,.517,0;7.0184,-.0001,0;5.2771,2.0069,0;2.656,-1.5176,0;2.6574,1.517,0;7.0184,-1.0088,0;6.1428,.5093,0;4.4099,1.5089,0;-.4348,.2469,0;-.4212,-1.2821,0;.8811,1.0166,0;.9021,-2.0292,0;4.4069,-2.0119,0;7.1904,.4694,0;7.5107,-.0875,0;5.5261,1.5733,0;5.0281,2.4405,0;5.7106,2.2559,0;2.6571,-2.0176,0;

Duplicates ChEBI4951

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.sdf

Formula	C₁₅H₁₁NO₄
MW	269.26
InChIKey	HHCAZEOWGVDROC-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.4186
PSA	60.55
MR	74.6297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.76582
PM7_Total_Energy_ev	-3356.61932
PM7_Electronic_Energy_ev	-22274.10057
PM7_Dipole_Debye	4.43267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	264.45
PM7_COSMO_Volue_cubic_ang	290.41
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.708
PM7_Global_Hardness_ev	3.854
PM7_Global_Softness_ev	0.2594706798131811
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-0.9635
PM7_Electrophilicity_ev	2.7499761286974573
OPENEYE_Name	11-methoxy-5~{H}-[1,3]dioxolo[4,5-b]acridin-10-one
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc4c(c3OC)OCO4
Canonical_SMILES	COc1c2OCOc2cc2c1c(=O)c1c([nH]2)cccc1
InChI	1/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H11NO4/c1-18-15-12-10(6-11-14(15)20-7-19-11)16-9-5-3-2-4-8(9)13(12)17/h2-6H,7H2,1H3,(H,16,17)
AuxInfo	1/1/N:15,1,2,3,4,5,14,6,8,9,10,7,13,11,12,16,17,20,18,19/F:m/rA:31nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;;d3;;d4s6;d5s7;s5;d10;d7s11;s6s7;;;s8s9;d13;s10s14;s11s14;s12s15;s1;s2;s3;s4;s5;s14;s14;s15;s15;s15;s16;/rC:;.0094,-1.028,0;.8838,.5166,0;.8977,-1.5292,0;4.4063,-1.5119,0;1.7714,.0106,0;3.5348,.0082,0;1.7758,-1.0134,0;3.5326,-1.0102,0;5.2775,-1.0088,0;5.2807,.0027,0;4.4076,.5089,0;2.6553,.517,0;7.0184,-.0001,0;5.2771,2.0069,0;2.656,-1.5176,0;2.6574,1.517,0;7.0184,-1.0088,0;6.1428,.5093,0;4.4099,1.5089,0;-.4348,.2469,0;-.4212,-1.2821,0;.8811,1.0166,0;.9021,-2.0292,0;4.4069,-2.0119,0;7.1904,.4694,0;7.5107,-.0875,0;5.5261,1.5733,0;5.0281,2.4405,0;5.7106,2.2559,0;2.6571,-2.0176,0;
Duplicates	ChEBI4951
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4951.sdf