CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186935 (101409)

Formula C₁₈H₁₂O₄

MW 292.29

InChIKey SRJVFLYFBJZISE-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 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.2148

PSA 52.58

MR 84.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.95565

PM7_Total_Energy_ev -3551.75553

PM7_Electronic_Energy_ev -24589.96834

PM7_Dipole_Debye 4.40874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 296.78

PM7_COSMO_Volue_cubic_ang 333.64

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.9646206599359766

OPENEYE_Name 2-(2-methoxyphenyl)furo[2,3-h]chromen-4-one

SMILES c1ccc(c(c1)c2cc(=O)c3ccc4c(c3o2)cco4)OC

Canonical_SMILES COc1ccccc1c1cc(=O)c2c(o1)c1ccoc1cc2

InChI 1/C18H12O4/c1-20-15-5-3-2-4-12(15)17-10-14(19)11-6-7-16-13(8-9-21-16)18(11)22-17/h2-10H,1H3

InChI_3D 1S/C18H12O4/c1-20-15-5-3-2-4-12(15)17-10-14(19)11-6-7-16-13(8-9-21-16)18(11)22-17/h2-10H,1H3

AuxInfo 1/0/N:18,1,2,3,6,4,5,7,8,15,10,11,9,17,14,12,16,13,19,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;s7;s4;d3;s5d9;s9d10;d6s11;;s11d15;s10s15;;d17;s8s12;s13s16;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s18;/rC:-2.6026,1.4929,0;-2.6113,2.4929,0;-1.735,.9954,0;2.6038,-.4989,0;3.4748,.0022,0;-1.7437,3.0006,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;-.8675,1.5031,0;3.4726,1.0054,0;1.7358,1.0056,0;-.8674,2.5082,0;;0,1.0056,0;.8679,-.4978,0;-.0102,4.0133,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-.0043,3.0133,0;-3.0341,1.2404,0;-3.0461,2.7397,0;-1.7328,.4954,0;2.6037,-.9989,0;3.9079,-.2477,0;-1.7481,3.5005,0;2.4806,2.8702,0;4.0684,3.0321,0;-.4327,-.2506,0;-.5102,4.0104,0;.4898,4.0162,0;-.0131,4.5133,0;

Duplicates ChEBI186935

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.sdf

Formula	C₁₈H₁₂O₄
MW	292.29
InChIKey	SRJVFLYFBJZISE-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	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.2148
PSA	52.58
MR	84.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.95565
PM7_Total_Energy_ev	-3551.75553
PM7_Electronic_Energy_ev	-24589.96834
PM7_Dipole_Debye	4.40874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	296.78
PM7_COSMO_Volue_cubic_ang	333.64
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.9646206599359766
OPENEYE_Name	2-(2-methoxyphenyl)furo[2,3-h]chromen-4-one
SMILES	c1ccc(c(c1)c2cc(=O)c3ccc4c(c3o2)cco4)OC
Canonical_SMILES	COc1ccccc1c1cc(=O)c2c(o1)c1ccoc1cc2
InChI	1/C18H12O4/c1-20-15-5-3-2-4-12(15)17-10-14(19)11-6-7-16-13(8-9-21-16)18(11)22-17/h2-10H,1H3
InChI_3D	1S/C18H12O4/c1-20-15-5-3-2-4-12(15)17-10-14(19)11-6-7-16-13(8-9-21-16)18(11)22-17/h2-10H,1H3
AuxInfo	1/0/N:18,1,2,3,6,4,5,7,8,15,10,11,9,17,14,12,16,13,19,22,20,21/rA:34nCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;s7;s4;d3;s5d9;s9d10;d6s11;;s11d15;s10s15;;d17;s8s12;s13s16;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s18;s18;s18;/rC:-2.6026,1.4929,0;-2.6113,2.4929,0;-1.735,.9954,0;2.6038,-.4989,0;3.4748,.0022,0;-1.7437,3.0006,0;2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;-.8675,1.5031,0;3.4726,1.0054,0;1.7358,1.0056,0;-.8674,2.5082,0;;0,1.0056,0;.8679,-.4978,0;-.0102,4.0133,0;.8676,-1.4978,0;4.224,1.6775,0;.8679,1.5134,0;-.0043,3.0133,0;-3.0341,1.2404,0;-3.0461,2.7397,0;-1.7328,.4954,0;2.6037,-.9989,0;3.9079,-.2477,0;-1.7481,3.5005,0;2.4806,2.8702,0;4.0684,3.0321,0;-.4327,-.2506,0;-.5102,4.0104,0;.4898,4.0162,0;-.0131,4.5133,0;
Duplicates	ChEBI186935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186935.sdf