CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197624 (2540502)

Formula C₂₇H₄₀O₇

MW 476.61

InChIKey AIYYWHYKFTWHHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 2.4939

PSA 120.36

MR 128.343

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.03728

PM7_Total_Energy_ev -5923.97529

PM7_Electronic_Energy_ev -62196.84926

PM7_Dipole_Debye 6.75759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.443

PM7_COSMO_Area_square_ang 426.42

PM7_COSMO_Volue_cubic_ang 573.04

PM7_Electron_Affinity_ev 0.443

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.829

PM7_Global_Hardness_ev 4.4145

PM7_Global_Softness_ev 0.22652622041001247

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -1.103625

PM7_Electrophilicity_ev 2.6724777721146222

OPENEYE_Name (1~{R},2~{S},11~{R},12~{R},13~{R},14~{S},15~{R},18~{S},20~{R})-12,13,18-trihydroxy-15-(hydroxymethyl)-1,7,8,11,19,19-hexamethyl-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-5-one

SMILES c12c(c(c(oc1=O)C)C)OC3(C(C2)C4(CCC5C(C4C(C3O)O)(CCC(C5(C)C)O)CO)C)C

Canonical_SMILES OC[C@@]12CC[C@@H](C([C@@H]2CC[C@@]2([C@@H]1[C@@H](O)[C@@H](O)[C@]1([C@H]2Cc2c(O1)c(C)c(oc2=O)C)C)C)(C)C)O

InChI 1/C27H40O7/c1-13-14(2)33-23(32)15-11-17-25(5)9-7-16-24(3,4)18(29)8-10-27(16,12-28)21(25)19(30)22(31)26(17,6)34-20(13)15/h16-19,21-22,28-31H,7-12H2,1-6H3

InChI_3D 1S/C27H40O7/c1-13-14(2)33-23(32)15-11-17-25(5)9-7-16-24(3,4)18(29)8-10-27(16,12-28)21(25)19(30)22(31)26(17,6)34-20(13)15/h16-19,21-22,28-31H,7-12H2,1-6H3/t16-,17-,18-,19+,21-,22+,25-,26+,27+/m0/s1

AuxInfo 1/0/N:21,22,24,25,23,26,7,8,9,10,6,27,2,4,1,12,11,14,15,3,13,16,5,19,17,20,18,34,31,32,33,28,30,29/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s1;;;s7;s8;s6;s7;;s8;s13;s15;s9s11s13;s10s12s13;s12s14;s11s16;s2;s4;s17;s19;s19;s20;s18;d5;s3s20;s4s5;s14;s15;s16;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;/rC:-6.0736,-1.5503,0;-6.9433,-3.0664,0;-6.0727,-2.5582,0;-7.8147,-2.5632,0;-6.9455,-1.0516,0;-5.2076,-1.0455,0;-2.6157,.4813,0;.0089,-1.0093,0;-3.4782,-.031,0;-.8591,-1.5164,0;-4.335,-1.5419,0;-1.7345,-.0139,0;-2.5924,-1.5299,0;;-2.5815,-2.5424,0;-3.4542,-3.0526,0;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-6.941,-4.0664,0;-8.6811,-3.0625,0;-3.4606,-2.0324,0;-2.0077,1.8239,0;.2409,1.8429,0;-4.3231,-4.303,0;-2.6003,-.5259,0;-6.9485,-.0516,0;-5.2008,-3.059,0;-7.8132,-1.5548,0;1.7261,-.2882,0;-1.5983,-2.3599,0;-2.322,-4.387,0;-3.4701,-.0325,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;.5006,-.9187,0;.1829,-1.478,0;-3.9696,-.1232,0;-3.6547,.4368,0;-.5357,-1.8978,0;-1.1785,-1.9011,0;-4.7667,-1.7942,0;-1.3001,-.2615,0;-2.1567,-1.7751,0;.1666,.4714,0;-2.4071,-3.011,0;-3.7735,-3.4374,0;-6.441,-4.0652,0;-7.441,-4.0676,0;-6.9398,-4.5664,0;-8.4315,-3.4957,0;-8.9308,-2.6293,0;-9.1143,-3.3122,0;-2.9607,-2.0287,0;-3.9606,-2.036,0;-3.457,-2.5324,0;-1.6273,2.1483,0;-2.3882,1.4994,0;-2.3322,2.2043,0;-.1449,2.1609,0;.6267,1.5249,0;.5589,2.2287,0;-3.8231,-4.3008,0;-4.8231,-4.3052,0;-4.3209,-4.803,0;-2.847,-.9608,0;-2.3536,-.091,0;2.044,.0977,0;-1.2735,-2.74,0;-2.4904,-4.8578,0;-3.9012,-.2858,0;

Duplicates CHEMBL5197624

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.sdf

Formula	C₂₇H₄₀O₇
MW	476.61
InChIKey	AIYYWHYKFTWHHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	2.4939
PSA	120.36
MR	128.343
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.03728
PM7_Total_Energy_ev	-5923.97529
PM7_Electronic_Energy_ev	-62196.84926
PM7_Dipole_Debye	6.75759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.443
PM7_COSMO_Area_square_ang	426.42
PM7_COSMO_Volue_cubic_ang	573.04
PM7_Electron_Affinity_ev	0.443
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.829
PM7_Global_Hardness_ev	4.4145
PM7_Global_Softness_ev	0.22652622041001247
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-1.103625
PM7_Electrophilicity_ev	2.6724777721146222
OPENEYE_Name	(1~{R},2~{S},11~{R},12~{R},13~{R},14~{S},15~{R},18~{S},20~{R})-12,13,18-trihydroxy-15-(hydroxymethyl)-1,7,8,11,19,19-hexamethyl-6,10-dioxapentacyclo[12.8.0.0^{2,11}.0^{4,9}.0^{15,20}]docosa-4(9),7-dien-5-one
SMILES	c12c(c(c(oc1=O)C)C)OC3(C(C2)C4(CCC5C(C4C(C3O)O)(CCC(C5(C)C)O)CO)C)C
Canonical_SMILES	OC[C@@]12CC[C@@H](C([C@@H]2CC[C@@]2([C@@H]1[C@@H](O)[C@@H](O)[C@]1([C@H]2Cc2c(O1)c(C)c(oc2=O)C)C)C)(C)C)O
InChI	1/C27H40O7/c1-13-14(2)33-23(32)15-11-17-25(5)9-7-16-24(3,4)18(29)8-10-27(16,12-28)21(25)19(30)22(31)26(17,6)34-20(13)15/h16-19,21-22,28-31H,7-12H2,1-6H3
InChI_3D	1S/C27H40O7/c1-13-14(2)33-23(32)15-11-17-25(5)9-7-16-24(3,4)18(29)8-10-27(16,12-28)21(25)19(30)22(31)26(17,6)34-20(13)15/h16-19,21-22,28-31H,7-12H2,1-6H3/t16-,17-,18-,19+,21-,22+,25-,26+,27+/m0/s1
AuxInfo	1/0/N:21,22,24,25,23,26,7,8,9,10,6,27,2,4,1,12,11,14,15,3,13,16,5,19,17,20,18,34,31,32,33,28,30,29/E:(3,4)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;s1;s1;;;s7;s8;s6;s7;;s8;s13;s15;s9s11s13;s10s12s13;s12s14;s11s16;s2;s4;s17;s19;s19;s20;s18;d5;s3s20;s4s5;s14;s15;s16;s27;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s31;s32;s33;s34;/rC:-6.0736,-1.5503,0;-6.9433,-3.0664,0;-6.0727,-2.5582,0;-7.8147,-2.5632,0;-6.9455,-1.0516,0;-5.2076,-1.0455,0;-2.6157,.4813,0;.0089,-1.0093,0;-3.4782,-.031,0;-.8591,-1.5164,0;-4.335,-1.5419,0;-1.7345,-.0139,0;-2.5924,-1.5299,0;;-2.5815,-2.5424,0;-3.4542,-3.0526,0;-3.4679,-1.0324,0;-1.7305,-1.0193,0;-.8721,.4924,0;-4.3307,-2.553,0;-6.941,-4.0664,0;-8.6811,-3.0625,0;-3.4606,-2.0324,0;-2.0077,1.8239,0;.2409,1.8429,0;-4.3231,-4.303,0;-2.6003,-.5259,0;-6.9485,-.0516,0;-5.2008,-3.059,0;-7.8132,-1.5548,0;1.7261,-.2882,0;-1.5983,-2.3599,0;-2.322,-4.387,0;-3.4701,-.0325,0;-5.5309,-.6641,0;-4.8884,-.6607,0;-2.9417,.8604,0;-2.2989,.8681,0;.5006,-.9187,0;.1829,-1.478,0;-3.9696,-.1232,0;-3.6547,.4368,0;-.5357,-1.8978,0;-1.1785,-1.9011,0;-4.7667,-1.7942,0;-1.3001,-.2615,0;-2.1567,-1.7751,0;.1666,.4714,0;-2.4071,-3.011,0;-3.7735,-3.4374,0;-6.441,-4.0652,0;-7.441,-4.0676,0;-6.9398,-4.5664,0;-8.4315,-3.4957,0;-8.9308,-2.6293,0;-9.1143,-3.3122,0;-2.9607,-2.0287,0;-3.9606,-2.036,0;-3.457,-2.5324,0;-1.6273,2.1483,0;-2.3882,1.4994,0;-2.3322,2.2043,0;-.1449,2.1609,0;.6267,1.5249,0;.5589,2.2287,0;-3.8231,-4.3008,0;-4.8231,-4.3052,0;-4.3209,-4.803,0;-2.847,-.9608,0;-2.3536,-.091,0;2.044,.0977,0;-1.2735,-2.74,0;-2.4904,-4.8578,0;-3.9012,-.2858,0;
Duplicates	CHEMBL5197624
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197624.sdf