CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI860 (212)

Formula C₁₇H₂₀O₃

MW 272.34

InChIKey MCQWYGYDCGLCJD-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 4.0777

PSA 46.53

MR 81.2423

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.9082

PM7_Total_Energy_ev -3244.32777

PM7_Electronic_Energy_ev -23248.00224

PM7_Dipole_Debye 3.18832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -0.49

PM7_COSMO_Area_square_ang 312.05

PM7_COSMO_Volue_cubic_ang 350.75

PM7_Electron_Affinity_ev 0.49

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 8.442

PM7_Global_Hardness_ev 4.221

PM7_Global_Softness_ev 0.2369106846718787

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -1.05525

PM7_Electrophilicity_ev 2.628941127694859

OPENEYE_Name 2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid

SMILES c1c2c(c(cc1C(=O)O)CC=C(C)C)OC(C=C2)(C)C

Canonical_SMILES CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)O)C

InChI 1/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)

AuxInfo 1/1/N:13,14,15,16,9,17,7,8,2,1,11,5,3,4,6,10,12,18,20,19/E:(1,2)(3,4)(18,19)/F:13,14,15,16,9,17,7,8,2,1,11,5,3,4,6,10,12,20,18,19/E:(1,2)(3,4)/rA:40nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;d7;;s4;d9;s8;s11;s11;s12;s12;s5s9;d10;s6s12;s10;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3676,2.514,0;.3676,2.5136,0;-1.2965,-1.7519,0;

Duplicates ChEBI860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.sdf

Formula	C₁₇H₂₀O₃
MW	272.34
InChIKey	MCQWYGYDCGLCJD-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	4.0777
PSA	46.53
MR	81.2423
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.9082
PM7_Total_Energy_ev	-3244.32777
PM7_Electronic_Energy_ev	-23248.00224
PM7_Dipole_Debye	3.18832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-0.49
PM7_COSMO_Area_square_ang	312.05
PM7_COSMO_Volue_cubic_ang	350.75
PM7_Electron_Affinity_ev	0.49
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	8.442
PM7_Global_Hardness_ev	4.221
PM7_Global_Softness_ev	0.2369106846718787
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-1.05525
PM7_Electrophilicity_ev	2.628941127694859
OPENEYE_Name	2,2-dimethyl-8-(3-methylbut-2-enyl)chromene-6-carboxylic acid
SMILES	c1c2c(c(cc1C(=O)O)CC=C(C)C)OC(C=C2)(C)C
Canonical_SMILES	CC(=CCc1cc(cc2c1OC(C)(C)C=C2)C(=O)O)C
InChI	1/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H20O3/c1-11(2)5-6-12-9-14(16(18)19)10-13-7-8-17(3,4)20-15(12)13/h5,7-10H,6H2,1-4H3,(H,18,19)
AuxInfo	1/1/N:13,14,15,16,9,17,7,8,2,1,11,5,3,4,6,10,12,18,20,19/E:(1,2)(3,4)(18,19)/F:13,14,15,16,9,17,7,8,2,1,11,5,3,4,6,10,12,20,18,19/E:(1,2)(3,4)/rA:40nCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;s3;d7;;s4;d9;s8;s11;s11;s12;s12;s5s9;d10;s6s12;s10;s1;s2;s7;s8;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;-.8653,-.5013,0;.0011,4.0135,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;4.0803,2.6463,0;5.2002,.6961,0;.8676,2.5138,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;.8677,-.9978,0;-.4338,1.2544,0;2.6012,-1.0032,0;3.9084,-.2548,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3676,2.514,0;.3676,2.5136,0;-1.2965,-1.7519,0;
Duplicates	ChEBI860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI860.sdf