CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184984 (99671)

Formula C₂₃H₂₄O₇

MW 412.44

InChIKey NVPPDJQPJXYMLK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.4057

PSA 98.36

MR 115.162

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.53705

PM7_Total_Energy_ev -5214.19252

PM7_Electronic_Energy_ev -43049.08059

PM7_Dipole_Debye 6.28806

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 419.95

PM7_COSMO_Volue_cubic_ang 484.01

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.858

PM7_Electronigativity_ev 4.858

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.9346137776672467

OPENEYE_Name 5,7-dihydroxy-3,6-dimethoxy-2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one

SMILES c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)CC=C(C)C)OC

Canonical_SMILES COc1ccc(cc1CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC

InChI 1/C23H24O7/c1-12(2)6-7-13-10-14(8-9-16(13)27-3)21-23(29-5)20(26)18-17(30-21)11-15(24)22(28-4)19(18)25/h6,8-11,24-25H,7H2,1-5H3

InChI_3D 1S/C23H24O7/c1-12(2)6-7-13-10-14(8-9-16(13)27-3)21-23(29-5)20(26)18-17(30-21)11-15(24)22(28-4)19(18)25/h6,8-11,24-25H,7H2,1-5H3

AuxInfo 1/0/N:18,19,20,21,22,16,23,1,2,3,4,17,7,5,10,9,8,6,11,14,13,12,15,26,27,24,28,29,30,25/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;d4s6;s2d7;s4;d6;d10s11;s5;s6;d13s14;;d16;s17;s17;;;;s7s16;d14;s8s13;s10;s11;s9s20;s12s21;s15s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8065,.4883,0;7.8012,-.5117,0;8.6645,-1.0163,0;6.9325,-1.0071,0;8.4704,2.8719,0;-.8639,-1.5013,0;4.3381,-1.5059,0;6.9431,.9928,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;8.2408,.736,0;8.9168,-.5846,0;8.4123,-1.448,0;9.0962,-1.2686,0;7.1802,-1.4415,0;6.6848,-.5728,0;6.4982,-1.2549,0;8.2194,2.4395,0;8.7214,3.3044,0;8.9029,2.6209,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.1954,1.4245,0;6.6908,.5611,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI184984

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.sdf

Formula	C₂₃H₂₄O₇
MW	412.44
InChIKey	NVPPDJQPJXYMLK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.4057
PSA	98.36
MR	115.162
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.53705
PM7_Total_Energy_ev	-5214.19252
PM7_Electronic_Energy_ev	-43049.08059
PM7_Dipole_Debye	6.28806
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	419.95
PM7_COSMO_Volue_cubic_ang	484.01
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.858
PM7_Electronigativity_ev	4.858
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.9346137776672467
OPENEYE_Name	5,7-dihydroxy-3,6-dimethoxy-2-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2c(c(=O)c3c(o2)cc(c(c3O)OC)O)OC)CC=C(C)C)OC
Canonical_SMILES	COc1ccc(cc1CC=C(C)C)c1oc2cc(O)c(c(c2c(=O)c1OC)O)OC
InChI	1/C23H24O7/c1-12(2)6-7-13-10-14(8-9-16(13)27-3)21-23(29-5)20(26)18-17(30-21)11-15(24)22(28-4)19(18)25/h6,8-11,24-25H,7H2,1-5H3
InChI_3D	1S/C23H24O7/c1-12(2)6-7-13-10-14(8-9-16(13)27-3)21-23(29-5)20(26)18-17(30-21)11-15(24)22(28-4)19(18)25/h6,8-11,24-25H,7H2,1-5H3
AuxInfo	1/0/N:18,19,20,21,22,16,23,1,2,3,4,17,7,5,10,9,8,6,11,14,13,12,15,26,27,24,28,29,30,25/E:(1,2)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;s3;d4s6;s2d7;s4;d6;d10s11;s5;s6;d13s14;;d16;s17;s17;;;;s7s16;d14;s8s13;s10;s11;s9s20;s12s21;s15s22;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s26;s27;/rC:4.344,2.5014,0;5.2157,3.002,0;5.208,.9968,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;6.0797,1.4974,0;1.7374,1.0057,0;6.088,2.5025,0;0,1.0057,0;.868,-.4978,0;;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;7.8065,.4883,0;7.8012,-.5117,0;8.6645,-1.0163,0;6.9325,-1.0071,0;8.4704,2.8719,0;-.8639,-1.5013,0;4.3381,-1.5059,0;6.9431,.9928,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.6056,3.374,0;-.8653,-.5013,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2154,3.502,0;5.2061,.4968,0;.8678,2.0138,0;8.2408,.736,0;8.9168,-.5846,0;8.4123,-1.448,0;9.0962,-1.2686,0;7.1802,-1.4415,0;6.6848,-.5728,0;6.4982,-1.2549,0;8.2194,2.4395,0;8.7214,3.3044,0;8.9029,2.6209,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;7.1954,1.4245,0;6.6908,.5611,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI184984
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184984.sdf