CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185840_s0 (2527644)

Formula C₂₅H₂₈O₁₀

MW 488.49

InChIKey KBOWPFBUKZUNIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.5954

PSA 151.98

MR 123.656

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -388.92172

PM7_Total_Energy_ev -6401.61844

PM7_Electronic_Energy_ev -58787.79948

PM7_Dipole_Debye 6.80454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.837

PM7_COSMO_Area_square_ang 449.6

PM7_COSMO_Volue_cubic_ang 541.86

PM7_Electron_Affinity_ev 0.837

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.166

PM7_Global_Hardness_ev 4.083

PM7_Global_Softness_ev 0.24491795248591722

PM7_Chemical_Potential_ev -4.92

PM7_Electronigativity_ev 4.92

PM7_Back_Donation_Energy_ev -1.02075

PM7_Electrophilicity_ev 2.9642909625275533

OPENEYE_Name (3~{R})-7-[[(3~{S})-5-formyl-6,8-dihydroxy-3-methoxy-3-methyl-isochroman-7-yl]methyl]-6,8-dihydroxy-3-methoxy-3-methyl-isochromane-5-carbaldehyde

SMILES c1(c2c(c(c(c1O)Cc3c(c(c4c(c3O)COC(C4)(C)OC)C=O)O)O)COC(C2)(C)OC)C=O

Canonical_SMILES O=Cc1c(O)c(Cc2c(O)c3CO[C@](Cc3c(c2O)C=O)(C)OC)c(c2c1C[C@](C)(OC)OC2)O

InChI 1/C25H28O10/c1-24(32-3)6-14-16(8-26)20(28)12(22(30)18(14)10-34-24)5-13-21(29)17(9-27)15-7-25(2,33-4)35-11-19(15)23(13)31/h8-9,28-31H,5-7,10-11H2,1-4H3

InChI_3D 1S/C25H28O10/c1-24(32-3)6-14-16(8-26)20(28)12(22(30)18(14)10-34-24)5-13-21(29)17(9-27)15-7-25(2,33-4)35-11-19(15)23(13)31/h8-9,28-31H,5-7,10-11H2,1-4H3/t24-,25+

AuxInfo 1/0/N:21,22,23,24,25,15,16,13,14,17,18,7,8,3,4,1,2,5,6,9,10,11,12,19,20,26,27,30,31,32,33,34,35,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;s1;s2;s3;s4;s5;s6;s15;s16;s19;s20;;;s7s8;d13;d14;s17s19;s18s20;s9;s10;s11;s12;s19s23;s20s24;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;/rC:.868,-.4978,0;-3.4711,1.9901,0;1.736,-.0012,0;-3.481,2.99,0;1.7374,1.0057,0;-2.6127,3.4999,0;0,1.0057,0;-1.735,2.0005,0;;-2.603,1.4924,0;.868,1.5138,0;-1.735,3.0063,0;.8675,-1.4978,0;-4.3338,1.4844,0;2.6026,-.5032,0;-4.352,3.4843,0;2.6052,1.5109,0;-2.6151,4.504,0;3.4761,-.0036,0;-4.3621,4.4905,0;5.2002,.2965,0;-4.9741,6.13,0;4.4085,-2.5907,0;-7.0659,3.9883,0;-.8675,1.5031,0;.0012,-1.9973,0;-4.3273,.4845,0;3.4774,1.0034,0;-3.4937,5.0004,0;-.8653,-.5013,0;-2.5984,.4925,0;.8676,2.5138,0;-.8718,3.5112,0;4.0695,-1.6499,0;-6.0827,4.1709,0;1.3004,-1.748,0;-4.7685,1.7316,0;2.9228,-.8872,0;2.2803,-.8855,0;-4.8452,3.5666,0;-4.5191,3.0131,0;2.2833,1.8935,0;2.927,1.8936,0;-2.1223,4.4195,0;-2.4474,4.9751,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-4.5057,6.3049,0;-5.4426,5.9552,0;-5.149,6.5985,0;4.8789,-2.4212,0;3.9382,-2.7602,0;4.5781,-3.0611,0;-7.1572,4.4799,0;-6.9746,3.4967,0;-7.5575,3.897,0;-.6188,1.9369,0;-1.1162,1.0693,0;-.8646,-1.0013,0;-3.0303,.2405,0;.4345,2.7636,0;-.4374,3.2636,0;

Duplicates CHEMBL5185840_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.sdf

Formula	C₂₅H₂₈O₁₀
MW	488.49
InChIKey	KBOWPFBUKZUNIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.5954
PSA	151.98
MR	123.656
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-388.92172
PM7_Total_Energy_ev	-6401.61844
PM7_Electronic_Energy_ev	-58787.79948
PM7_Dipole_Debye	6.80454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.837
PM7_COSMO_Area_square_ang	449.6
PM7_COSMO_Volue_cubic_ang	541.86
PM7_Electron_Affinity_ev	0.837
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.166
PM7_Global_Hardness_ev	4.083
PM7_Global_Softness_ev	0.24491795248591722
PM7_Chemical_Potential_ev	-4.92
PM7_Electronigativity_ev	4.92
PM7_Back_Donation_Energy_ev	-1.02075
PM7_Electrophilicity_ev	2.9642909625275533
OPENEYE_Name	(3~{R})-7-[[(3~{S})-5-formyl-6,8-dihydroxy-3-methoxy-3-methyl-isochroman-7-yl]methyl]-6,8-dihydroxy-3-methoxy-3-methyl-isochromane-5-carbaldehyde
SMILES	c1(c2c(c(c(c1O)Cc3c(c(c4c(c3O)COC(C4)(C)OC)C=O)O)O)COC(C2)(C)OC)C=O
Canonical_SMILES	O=Cc1c(O)c(Cc2c(O)c3CO[C@](Cc3c(c2O)C=O)(C)OC)c(c2c1C[C@](C)(OC)OC2)O
InChI	1/C25H28O10/c1-24(32-3)6-14-16(8-26)20(28)12(22(30)18(14)10-34-24)5-13-21(29)17(9-27)15-7-25(2,33-4)35-11-19(15)23(13)31/h8-9,28-31H,5-7,10-11H2,1-4H3
InChI_3D	1S/C25H28O10/c1-24(32-3)6-14-16(8-26)20(28)12(22(30)18(14)10-34-24)5-13-21(29)17(9-27)15-7-25(2,33-4)35-11-19(15)23(13)31/h8-9,28-31H,5-7,10-11H2,1-4H3/t24-,25+
AuxInfo	1/0/N:21,22,23,24,25,15,16,13,14,17,18,7,8,3,4,1,2,5,6,9,10,11,12,19,20,26,27,30,31,32,33,34,35,28,29/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;s4;;;s1d7;s2d8;d5s7;d6s8;s1;s2;s3;s4;s5;s6;s15;s16;s19;s20;;;s7s8;d13;d14;s17s19;s18s20;s9;s10;s11;s12;s19s23;s20s24;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;s32;s33;/rC:.868,-.4978,0;-3.4711,1.9901,0;1.736,-.0012,0;-3.481,2.99,0;1.7374,1.0057,0;-2.6127,3.4999,0;0,1.0057,0;-1.735,2.0005,0;;-2.603,1.4924,0;.868,1.5138,0;-1.735,3.0063,0;.8675,-1.4978,0;-4.3338,1.4844,0;2.6026,-.5032,0;-4.352,3.4843,0;2.6052,1.5109,0;-2.6151,4.504,0;3.4761,-.0036,0;-4.3621,4.4905,0;5.2002,.2965,0;-4.9741,6.13,0;4.4085,-2.5907,0;-7.0659,3.9883,0;-.8675,1.5031,0;.0012,-1.9973,0;-4.3273,.4845,0;3.4774,1.0034,0;-3.4937,5.0004,0;-.8653,-.5013,0;-2.5984,.4925,0;.8676,2.5138,0;-.8718,3.5112,0;4.0695,-1.6499,0;-6.0827,4.1709,0;1.3004,-1.748,0;-4.7685,1.7316,0;2.9228,-.8872,0;2.2803,-.8855,0;-4.8452,3.5666,0;-4.5191,3.0131,0;2.2833,1.8935,0;2.927,1.8936,0;-2.1223,4.4195,0;-2.4474,4.9751,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-4.5057,6.3049,0;-5.4426,5.9552,0;-5.149,6.5985,0;4.8789,-2.4212,0;3.9382,-2.7602,0;4.5781,-3.0611,0;-7.1572,4.4799,0;-6.9746,3.4967,0;-7.5575,3.897,0;-.6188,1.9369,0;-1.1162,1.0693,0;-.8646,-1.0013,0;-3.0303,.2405,0;.4345,2.7636,0;-.4374,3.2636,0;
Duplicates	CHEMBL5185840_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185840_s0.sdf