CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186845 (101332)

Formula C₂₁H₁₆O₅

MW 348.35

InChIKey VTEDSEHLMNTMAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

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 4

logP 4.3729

PSA 57.9

MR 98.104

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.41137

PM7_Total_Energy_ev -4270.01456

PM7_Electronic_Energy_ev -31755.5642

PM7_Dipole_Debye 5.63591

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.039

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 348.4

PM7_COSMO_Volue_cubic_ang 391.12

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 9.039

PM7_Energy_Gap_ev 8.06

PM7_Global_Hardness_ev 4.03

PM7_Global_Softness_ev 0.24813895781637718

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -1.0075

PM7_Electrophilicity_ev 3.1129132754342432

OPENEYE_Name 2-(1,3-benzodioxol-5-yl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one

SMILES c1cc2c(cc1c3cc(=O)c4ccc5c(c4o3)C=CC(O5)(C)C)OCO2

Canonical_SMILES O=c1cc(oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2

InChI 1/C21H16O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-10H,11H2,1-2H3

InChI_3D 1S/C21H16O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-10H,11H2,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,13,15,5,14,18,6,7,8,17,9,10,16,11,12,19,22,24,25,23,26/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;s4d8;s3;s5d10;d7s8;s8;;d13;s6d14;s7s14;;s15;s19;s19;d17;s12s16;s10s18;s11s18;s9s19;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;/rC:.4884,-2.6115,0;2.0203,1.7335,0;-.0163,-3.4813,0;3.0288,1.7326,0;-1.0082,-1.7313,0;-.0076,-1.7364,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;-1.0219,-3.4675,0;-1.5185,-2.5913,0;2.0078,-.0133,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;-2.6185,-3.7936,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-1.7018,-4.2103,0;-2.5052,-2.7928,0;4.5383,.8534,0;.9884,-2.614,0;1.7717,2.1673,0;.2303,-3.9163,0;3.2806,2.1646,0;-1.2545,-1.2962,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;-2.7767,-4.2679,0;-3.1067,-3.6857,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;

Duplicates ChEBI186845

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.sdf

Formula	C₂₁H₁₆O₅
MW	348.35
InChIKey	VTEDSEHLMNTMAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
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	4
logP	4.3729
PSA	57.9
MR	98.104
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.41137
PM7_Total_Energy_ev	-4270.01456
PM7_Electronic_Energy_ev	-31755.5642
PM7_Dipole_Debye	5.63591
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.039
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	348.4
PM7_COSMO_Volue_cubic_ang	391.12
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	9.039
PM7_Energy_Gap_ev	8.06
PM7_Global_Hardness_ev	4.03
PM7_Global_Softness_ev	0.24813895781637718
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-1.0075
PM7_Electrophilicity_ev	3.1129132754342432
OPENEYE_Name	2-(1,3-benzodioxol-5-yl)-8,8-dimethyl-pyrano[2,3-f]chromen-4-one
SMILES	c1cc2c(cc1c3cc(=O)c4ccc5c(c4o3)C=CC(O5)(C)C)OCO2
Canonical_SMILES	O=c1cc(oc2c1ccc1c2C=CC(O1)(C)C)c1ccc2c(c1)OCO2
InChI	1/C21H16O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-10H,11H2,1-2H3
InChI_3D	1S/C21H16O5/c1-21(2)8-7-14-16(26-21)6-4-13-15(22)10-18(25-20(13)14)12-3-5-17-19(9-12)24-11-23-17/h3-10H,11H2,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,13,15,5,14,18,6,7,8,17,9,10,16,11,12,19,22,24,25,23,26/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1d5;s2;;s4d8;s3;s5d10;d7s8;s8;;d13;s6d14;s7s14;;s15;s19;s19;d17;s12s16;s10s18;s11s18;s9s19;s1;s2;s3;s4;s5;s13;s14;s15;s18;s18;s20;s20;s20;s21;s21;s21;/rC:.4884,-2.6115,0;2.0203,1.7335,0;-.0163,-3.4813,0;3.0288,1.7326,0;-1.0082,-1.7313,0;-.0076,-1.7364,0;1.5098,.8605,0;3.0202,-.024,0;3.5288,.8513,0;-1.0219,-3.4675,0;-1.5185,-2.5913,0;2.0078,-.0133,0;3.5212,-.8973,0;;4.5328,-.9029,0;.4981,-.8737,0;.5098,.866,0;-2.6185,-3.7936,0;5.0414,-.0275,0;6.3865,1.092,0;6.3782,-1.1569,0;.0159,1.7355,0;1.5058,-.8814,0;-1.7018,-4.2103,0;-2.5052,-2.7928,0;4.5383,.8534,0;.9884,-2.614,0;1.7717,2.1673,0;.2303,-3.9163,0;3.2806,2.1646,0;-1.2545,-1.2962,0;3.2694,-1.3293,0;-.5,.0035,0;4.781,-1.3369,0;-2.7767,-4.2679,0;-3.1067,-3.6857,0;6.0667,1.4763,0;6.7063,.7076,0;6.7708,1.4118,0;6.7009,-.775,0;6.0555,-1.5388,0;6.7601,-1.4796,0;
Duplicates	ChEBI186845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186845.sdf