CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8251 (3695)

Formula C₂₆H₂₉NO₆

MW 451.52

InChIKey FZVQFYVMVHEMPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 5.7662

PSA 126.15

MR 132.325

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.01163

PM7_Total_Energy_ev -5542.39702

PM7_Electronic_Energy_ev -53500.53271

PM7_Dipole_Debye 1.67384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -0.6

PM7_COSMO_Area_square_ang 409.95

PM7_COSMO_Volue_cubic_ang 558.16

PM7_Electron_Affinity_ev 0.6

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.853

PM7_Global_Hardness_ev 3.9265

PM7_Global_Softness_ev 0.25467974022666495

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -0.981625

PM7_Electrophilicity_ev 2.6090923532407997

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

SMILES c1c2c(c(cc1O)O)c(=O)c(co2)c3c(c(c(c(c3CC=C(C)C)OC)N)O)CC=C(C)C

Canonical_SMILES COc1c(N)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C

InChI 1/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3

InChI_3D 1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3

AuxInfo 1/0/N:20,21,22,23,24,16,17,25,26,2,1,13,18,19,9,5,6,14,10,8,3,4,7,15,11,12,27,30,31,28,32,33,29/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;;d1s4;s1d2;s2d4;s5d7;d6s7;;s3d13;s4s14;;;d16;d17;s18;s18;s19;s19;;s5s16;s6s17;s7;d15;s8s13;s9;s10;s11;s12s24;s1;s2;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:.868,1.5138,0;;4.9893,-.8827,0;1.736,-.0012,0;5.8574,-.3862,0;4.9881,-1.8879,0;6.7231,-1.89,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;6.7243,-.8848,0;5.8549,-2.3966,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.8599,1.6138,0;2.6008,-3.2529,0;6.7265,2.1127,0;2.5966,-4.2529,0;7.5919,1.6117,0;6.7277,3.1127,0;1.7285,-4.7493,0;3.4605,-4.7565,0;6.7191,-3.8977,0;5.8586,.6138,0;3.4689,-2.7565,0;8.2401,-2.7624,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5902,-.3846,0;5.8537,-3.3966,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;5.4271,1.8643,0;2.1688,-3.0011,0;7.3414,1.179,0;7.8424,2.0444,0;8.0246,1.3611,0;7.2277,3.1121,0;6.2277,3.1133,0;6.7283,3.6127,0;1.4803,-4.3152,0;1.9767,-5.1833,0;1.2944,-4.9975,0;3.7123,-4.3245,0;3.2087,-5.1885,0;3.8925,-5.0083,0;6.9697,-3.465,0;6.4686,-4.3304,0;7.1518,-4.1482,0;6.3586,.6132,0;5.3586,.6144,0;3.2207,-2.3225,0;3.7171,-3.1906,0;8.241,-3.2624,0;8.6727,-2.5116,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.0233,-.6345,0;

Duplicates ChEBI8251

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.sdf

Formula	C₂₆H₂₉NO₆
MW	451.52
InChIKey	FZVQFYVMVHEMPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	5.7662
PSA	126.15
MR	132.325
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.01163
PM7_Total_Energy_ev	-5542.39702
PM7_Electronic_Energy_ev	-53500.53271
PM7_Dipole_Debye	1.67384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-0.6
PM7_COSMO_Area_square_ang	409.95
PM7_COSMO_Volue_cubic_ang	558.16
PM7_Electron_Affinity_ev	0.6
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.853
PM7_Global_Hardness_ev	3.9265
PM7_Global_Softness_ev	0.25467974022666495
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-0.981625
PM7_Electrophilicity_ev	2.6090923532407997
OPENEYE_Name	3-[4-amino-3-hydroxy-5-methoxy-2,6-bis(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-chromen-4-one
SMILES	c1c2c(c(cc1O)O)c(=O)c(co2)c3c(c(c(c(c3CC=C(C)C)OC)N)O)CC=C(C)C
Canonical_SMILES	COc1c(N)c(O)c(c(c1CC=C(C)C)c1coc2c(c1=O)c(O)cc(c2)O)CC=C(C)C
InChI	1/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
InChI_3D	1S/C26H29NO6/c1-13(2)6-8-16-21(17(9-7-14(3)4)26(32-5)23(27)25(16)31)18-12-33-20-11-15(28)10-19(29)22(20)24(18)30/h6-7,10-12,28-29,31H,8-9,27H2,1-5H3
AuxInfo	1/0/N:20,21,22,23,24,16,17,25,26,2,1,13,18,19,9,5,6,14,10,8,3,4,7,15,11,12,27,30,31,28,32,33,29/E:(1,2)(3,4)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s3;;d1s4;s1d2;s2d4;s5d7;d6s7;;s3d13;s4s14;;;d16;d17;s18;s18;s19;s19;;s5s16;s6s17;s7;d15;s8s13;s9;s10;s11;s12s24;s1;s2;s13;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s30;s31;s32;/rC:.868,1.5138,0;;4.9893,-.8827,0;1.736,-.0012,0;5.8574,-.3862,0;4.9881,-1.8879,0;6.7231,-1.89,0;1.7374,1.0057,0;0,1.0057,0;.868,-.4978,0;6.7243,-.8848,0;5.8549,-2.3966,0;3.4774,1.0034,0;3.4761,-.0036,0;2.6026,-.5032,0;5.8599,1.6138,0;2.6008,-3.2529,0;6.7265,2.1127,0;2.5966,-4.2529,0;7.5919,1.6117,0;6.7277,3.1127,0;1.7285,-4.7493,0;3.4605,-4.7565,0;6.7191,-3.8977,0;5.8586,.6138,0;3.4689,-2.7565,0;8.2401,-2.7624,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;7.5902,-.3846,0;5.8537,-3.3966,0;.8678,2.0138,0;-.4327,-.2506,0;3.911,1.2524,0;5.4271,1.8643,0;2.1688,-3.0011,0;7.3414,1.179,0;7.8424,2.0444,0;8.0246,1.3611,0;7.2277,3.1121,0;6.2277,3.1133,0;6.7283,3.6127,0;1.4803,-4.3152,0;1.9767,-5.1833,0;1.2944,-4.9975,0;3.7123,-4.3245,0;3.2087,-5.1885,0;3.8925,-5.0083,0;6.9697,-3.465,0;6.4686,-4.3304,0;7.1518,-4.1482,0;6.3586,.6132,0;5.3586,.6144,0;3.2207,-2.3225,0;3.7171,-3.1906,0;8.241,-3.2624,0;8.6727,-2.5116,0;-1.2998,1.2518,0;1.3004,-1.748,0;8.0233,-.6345,0;
Duplicates	ChEBI8251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8251.sdf