CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189402 (103639)

Formula C₁₉H₁₈O₇

MW 358.35

InChIKey LKKJHZWTHUCTDM-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 3.2995

PSA 117.2

MR 96.4938

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.6699

PM7_Total_Energy_ev -4644.34859

PM7_Electronic_Energy_ev -33346.47887

PM7_Dipole_Debye 6.82893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.26

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 364.39

PM7_COSMO_Volue_cubic_ang 397.62

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.26

PM7_Energy_Gap_ev 8.262

PM7_Global_Hardness_ev 4.131

PM7_Global_Softness_ev 0.2420721374969741

PM7_Chemical_Potential_ev -5.129

PM7_Electronigativity_ev 5.129

PM7_Back_Donation_Energy_ev -1.03275

PM7_Electrophilicity_ev 3.184052408617768

OPENEYE_Name 5-(3,7-dihydroxy-1-methyl-6-oxo-benzo[c]chromen-9-yl)oxypentanoic acid

SMILES c1c2c3c(cc(cc3oc(=O)c2c(cc1OCCCCC(=O)O)O)O)C

Canonical_SMILES OC(=O)CCCCOc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O

InChI 1/C19H18O7/c1-10-6-11(20)7-15-17(10)13-8-12(25-5-3-2-4-16(22)23)9-14(21)18(13)19(24)26-15/h6-9,20-21H,2-5H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H18O7/c1-10-6-11(20)7-15-17(10)13-8-12(25-5-3-2-4-16(22)23)9-14(21)18(13)19(24)26-15/h6-9,20-21H,2-5H2,1H3,(H,22,23)

AuxInfo 1/1/N:15,17,18,16,19,2,3,1,4,8,11,10,5,12,9,14,6,7,13,23,24,21,25,20,26,22/E:(22,23)/F:15,17,18,16,19,2,3,1,4,8,11,10,5,12,9,14,6,7,13,23,24,25,21,20,26,22/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;d2s6;s3d6;s1d4;s2d3;s4d7;s7;;s8;s14;s16;s17;s18;d13;d14;s9s13;s11;s12;s14;s10s19;s1;s2;s3;s4;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:-1.5202,-.8698,0;-4.5433,-.8462,0;-4.5316,.8935,0;;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0126,1.7601,0;4.9878,-1.7641,0;-2.6669,-2.3731,0;3.9878,-1.76,0;2.9878,-1.7559,0;1.9878,-1.7517,0;.9878,-1.7476,0;-1.509,2.624,0;5.4842,-2.6322,0;-3.0211,1.761,0;-6.0414,.0345,0;-.002,1.7463,0;5.4913,-.9002,0;-.0122,-1.7435,0;-1.772,-1.3018,0;-4.7961,-1.2776,0;-4.7786,1.3282,0;.5,-.0019,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;3.9857,-2.26,0;3.9898,-1.26,0;2.9857,-2.2559,0;2.9899,-1.2559,0;1.9857,-2.2517,0;1.9899,-1.2517,0;.9857,-2.2476,0;.9899,-1.2476,0;-6.2944,-.3968,0;-.2514,2.1796,0;5.9913,-.9023,0;

Duplicates ChEBI189402

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.sdf

Formula	C₁₉H₁₈O₇
MW	358.35
InChIKey	LKKJHZWTHUCTDM-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	3.2995
PSA	117.2
MR	96.4938
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.6699
PM7_Total_Energy_ev	-4644.34859
PM7_Electronic_Energy_ev	-33346.47887
PM7_Dipole_Debye	6.82893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.26
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	364.39
PM7_COSMO_Volue_cubic_ang	397.62
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.26
PM7_Energy_Gap_ev	8.262
PM7_Global_Hardness_ev	4.131
PM7_Global_Softness_ev	0.2420721374969741
PM7_Chemical_Potential_ev	-5.129
PM7_Electronigativity_ev	5.129
PM7_Back_Donation_Energy_ev	-1.03275
PM7_Electrophilicity_ev	3.184052408617768
OPENEYE_Name	5-(3,7-dihydroxy-1-methyl-6-oxo-benzo[c]chromen-9-yl)oxypentanoic acid
SMILES	c1c2c3c(cc(cc3oc(=O)c2c(cc1OCCCCC(=O)O)O)O)C
Canonical_SMILES	OC(=O)CCCCOc1cc(O)c2c(c1)c1c(C)cc(cc1oc2=O)O
InChI	1/C19H18O7/c1-10-6-11(20)7-15-17(10)13-8-12(25-5-3-2-4-16(22)23)9-14(21)18(13)19(24)26-15/h6-9,20-21H,2-5H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H18O7/c1-10-6-11(20)7-15-17(10)13-8-12(25-5-3-2-4-16(22)23)9-14(21)18(13)19(24)26-15/h6-9,20-21H,2-5H2,1H3,(H,22,23)
AuxInfo	1/1/N:15,17,18,16,19,2,3,1,4,8,11,10,5,12,9,14,6,7,13,23,24,21,25,20,26,22/E:(22,23)/F:15,17,18,16,19,2,3,1,4,8,11,10,5,12,9,14,6,7,13,23,24,25,21,20,26,22/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;d2s6;s3d6;s1d4;s2d3;s4d7;s7;;s8;s14;s16;s17;s18;d13;d14;s9s13;s11;s12;s14;s10s19;s1;s2;s3;s4;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;s25;/rC:-1.5202,-.8698,0;-4.5433,-.8462,0;-4.5316,.8935,0;;-2.0212,.0035,0;-3.0336,.0142,0;-1.5126,.8788,0;-3.5356,-.8539,0;-3.5316,.888,0;-.5086,-.8754,0;-5.0414,.0275,0;-.5031,.8809,0;-2.0126,1.7601,0;4.9878,-1.7641,0;-2.6669,-2.3731,0;3.9878,-1.76,0;2.9878,-1.7559,0;1.9878,-1.7517,0;.9878,-1.7476,0;-1.509,2.624,0;5.4842,-2.6322,0;-3.0211,1.761,0;-6.0414,.0345,0;-.002,1.7463,0;5.4913,-.9002,0;-.0122,-1.7435,0;-1.772,-1.3018,0;-4.7961,-1.2776,0;-4.7786,1.3282,0;.5,-.0019,0;-2.2329,-2.1249,0;-3.101,-2.6213,0;-2.4187,-2.8071,0;3.9857,-2.26,0;3.9898,-1.26,0;2.9857,-2.2559,0;2.9899,-1.2559,0;1.9857,-2.2517,0;1.9899,-1.2517,0;.9857,-2.2476,0;.9899,-1.2476,0;-6.2944,-.3968,0;-.2514,2.1796,0;5.9913,-.9023,0;
Duplicates	ChEBI189402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189402.sdf