CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186675 (101179)

Formula C₁₇H₁₂O₅

MW 296.28

InChIKey NGLORVNWTNPBMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 37

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 2.95

logP 3.1973

PSA 57.9

MR 80.475

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.81569

PM7_Total_Energy_ev -3723.97543

PM7_Electronic_Energy_ev -25241.34589

PM7_Dipole_Debye 4.0147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.923

PM7_COSMO_Area_square_ang 296.13

PM7_COSMO_Volue_cubic_ang 323.48

PM7_Electron_Affinity_ev 0.923

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.0477259192769592

OPENEYE_Name 9-methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one

SMILES c1ccc(cc1)c2cc(=O)c3c(o2)cc4c(c3OC)OCO4

Canonical_SMILES COc1c2OCOc2cc2c1c(=O)cc(o2)c1ccccc1

InChI 1/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3

InChI_3D 1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,5,13,6,16,7,15,14,9,10,8,11,12,18,22,20,21,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d10;d8s11;;s7d13;s8s13;;;d15;s9s14;s10s16;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s17;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6037,-1.5046,0;-.8653,-1.5069,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;2.6012,.5067,0;;0,-1.0057,0;.8679,.5078,0;5.0234,-.5047,0;3.4652,2.0079,0;.8679,1.5078,0;.8679,-1.5035,0;4.4307,-1.3199,0;4.4313,.3108,0;2.5999,1.5067,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.6029,-2.0046,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;3.7158,1.5752,0;3.8979,2.2585,0;3.2146,2.4405,0;

Duplicates ChEBI186675

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.sdf

Formula	C₁₇H₁₂O₅
MW	296.28
InChIKey	NGLORVNWTNPBMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	37
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	2.95
logP	3.1973
PSA	57.9
MR	80.475
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.81569
PM7_Total_Energy_ev	-3723.97543
PM7_Electronic_Energy_ev	-25241.34589
PM7_Dipole_Debye	4.0147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.923
PM7_COSMO_Area_square_ang	296.13
PM7_COSMO_Volue_cubic_ang	323.48
PM7_Electron_Affinity_ev	0.923
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.0477259192769592
OPENEYE_Name	9-methoxy-6-phenyl-[1,3]dioxolo[4,5-g]chromen-8-one
SMILES	c1ccc(cc1)c2cc(=O)c3c(o2)cc4c(c3OC)OCO4
Canonical_SMILES	COc1c2OCOc2cc2c1c(=O)cc(o2)c1ccccc1
InChI	1/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3
InChI_3D	1S/C17H12O5/c1-19-17-15-11(18)7-12(10-5-3-2-4-6-10)22-13(15)8-14-16(17)21-9-20-14/h2-8H,9H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,5,13,6,16,7,15,14,9,10,8,11,12,18,22,20,21,19/E:(3,4)(5,6)/rA:34nCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;d6s8;s6;d10;d8s11;;s7d13;s8s13;;;d15;s9s14;s10s16;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s13;s16;s16;s17;s17;s17;/rC:-2.6049,-2.5146,0;-2.6093,-1.5146,0;-1.7396,-3.0159,0;-1.7395,-1.0107,0;-.8698,-2.5121,0;2.6037,-1.5046,0;-.8653,-1.5069,0;1.7357,0,0;1.7371,-1.0057,0;3.4722,-1.0081,0;3.4726,-.0003,0;2.6012,.5067,0;;0,-1.0057,0;.8679,.5078,0;5.0234,-.5047,0;3.4652,2.0079,0;.8679,1.5078,0;.8679,-1.5035,0;4.4307,-1.3199,0;4.4313,.3108,0;2.5999,1.5067,0;-3.0376,-2.7652,0;-3.043,-1.2658,0;-1.7396,-3.5159,0;-1.7416,-.5107,0;-.4372,-2.7627,0;2.6029,-2.0046,0;-.4337,.2487,0;5.3951,-.1703,0;5.3949,-.8394,0;3.7158,1.5752,0;3.8979,2.2585,0;3.2146,2.4405,0;
Duplicates	ChEBI186675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186675.sdf