CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187563 (101978)

Formula C₂₇H₄₀O₃

MW 412.61

InChIKey ACIGRLRKXLVDFE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.34

logP 5.8375

PSA 38.69

MR 121.159

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.82727

PM7_Total_Energy_ev -4739.20703

PM7_Electronic_Energy_ev -47382.95249

PM7_Dipole_Debye 2.87466

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.112

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 421.87

PM7_COSMO_Volue_cubic_ang 539.16

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 9.112

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 1.9649704143559694

OPENEYE_Name (1~{S},2~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-6,10-dimethyl-5-[(~{E},1~{R})-1-methyl-3-[(1~{R},2~{R})-2-methylcyclopropyl]allyl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-ol

SMILES C1=CC23C4CCC(C4(CCC2C5(C1(CC(CC5)O)OO3)C)C)C(C=CC6CC6C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H]1C[C@H]1C)C)C)C=C3)C

InChI 1/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3

InChI_3D 1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1

AuxInfo 1/0/N:26,23,24,25,4,3,7,5,8,6,9,10,1,2,11,12,27,17,13,18,16,14,15,21,22,19,20,30,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s5;;s6;s8;;;s3s11;s5;s6;s7;s11s13;s8s12;s1s12;s2s14s15;s9s14s16;s10s15s19;s17;s21;s22;;s4s16s26;s19;s20s28;s18;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s30;/rC:5.9578,4.7959,0;5.0587,4.3582,0;1.9399,.3413,0;2.7055,-.302,0;3.1621,3.2982,0;5.7463,1.8034,0;2.5188,2.5327,0;4.9882,3.3607,0;4.8472,1.3657,0;5.8168,2.8009,0;;5.9578,4.7959,0;1,0,0;4.0891,2.923,0;5.8168,2.8009,0;3.0481,1.6842,0;.5,.8682,0;5.0587,4.3582,0;6.7864,4.2361,0;4.9882,3.3607,0;4.0186,1.9255,0;6.7159,3.2386,0;-.2663,1.5107,0;3.0481,1.6842,0;7.5446,2.6788,0;3.9868,-.9006,0;3.6455,.0393,0;7.6855,4.6738,0;8.5141,4.1141,0;4.0641,4.2544,0;5.993,5.2947,0;4.6443,4.6381,0;2.0271,.8337,0;2.6183,-.7943,0;2.7478,3.5781,0;3.3972,3.7395,0;6.2436,1.8553,0;5.8838,1.3227,0;2.1246,2.2251,0;2.1717,2.8926,0;4.7845,2.9041,0;4.5031,3.482,0;5.1408,.9609,0;4.4996,1.0062,0;6.1104,2.3962,0;5.4692,2.4415,0;-.0866,-.4924,0;-.47,.1707,0;5.6642,5.2006,0;6.3054,5.1553,0;1.0866,-.4924,0;3.6648,2.6583,0;5.852,3.2997,0;2.5986,1.4654,0;.8831,1.1895,0;4.9212,4.8389,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;3.1687,1.199,0;2.9275,2.1695,0;2.5629,1.5636,0;7.8244,3.0931,0;7.2647,2.2645,0;7.9589,2.3989,0;4.4568,-.7299,0;3.5168,-1.0713,0;4.1575,-1.3706,0;4.1154,.21,0;3.7705,4.6591,0;

Duplicates ChEBI187563

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.sdf

Formula	C₂₇H₄₀O₃
MW	412.61
InChIKey	ACIGRLRKXLVDFE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.34
logP	5.8375
PSA	38.69
MR	121.159
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.82727
PM7_Total_Energy_ev	-4739.20703
PM7_Electronic_Energy_ev	-47382.95249
PM7_Dipole_Debye	2.87466
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.112
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	421.87
PM7_COSMO_Volue_cubic_ang	539.16
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	9.112
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	1.9649704143559694
OPENEYE_Name	(1~{S},2~{R},5~{R},6~{R},9~{R},10~{R},13~{S},15~{S})-6,10-dimethyl-5-[(~{E},1~{R})-1-methyl-3-[(1~{R},2~{R})-2-methylcyclopropyl]allyl]-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-ol
SMILES	C1=CC23C4CCC(C4(CCC2C5(C1(CC(CC5)O)OO3)C)C)C(C=CC6CC6C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@]3(C1)OO[C@@]1([C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H]1C[C@H]1C)C)C)C=C3)C
InChI	1/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3
InChI_3D	1S/C27H40O3/c1-17(5-6-19-15-18(19)2)21-7-8-22-24(21,3)11-10-23-25(4)12-9-20(28)16-26(25)13-14-27(22,23)30-29-26/h5-6,13-14,17-23,28H,7-12,15-16H2,1-4H3/b6-5+/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
AuxInfo	1/0/N:26,23,24,25,4,3,7,5,8,6,9,10,1,2,11,12,27,17,13,18,16,14,15,21,22,19,20,30,28,29/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;;;s5;;s6;s8;;;s3s11;s5;s6;s7;s11s13;s8s12;s1s12;s2s14s15;s9s14s16;s10s15s19;s17;s21;s22;;s4s16s26;s19;s20s28;s18;s1;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s30;/rC:5.9578,4.7959,0;5.0587,4.3582,0;1.9399,.3413,0;2.7055,-.302,0;3.1621,3.2982,0;5.7463,1.8034,0;2.5188,2.5327,0;4.9882,3.3607,0;4.8472,1.3657,0;5.8168,2.8009,0;;5.9578,4.7959,0;1,0,0;4.0891,2.923,0;5.8168,2.8009,0;3.0481,1.6842,0;.5,.8682,0;5.0587,4.3582,0;6.7864,4.2361,0;4.9882,3.3607,0;4.0186,1.9255,0;6.7159,3.2386,0;-.2663,1.5107,0;3.0481,1.6842,0;7.5446,2.6788,0;3.9868,-.9006,0;3.6455,.0393,0;7.6855,4.6738,0;8.5141,4.1141,0;4.0641,4.2544,0;5.993,5.2947,0;4.6443,4.6381,0;2.0271,.8337,0;2.6183,-.7943,0;2.7478,3.5781,0;3.3972,3.7395,0;6.2436,1.8553,0;5.8838,1.3227,0;2.1246,2.2251,0;2.1717,2.8926,0;4.7845,2.9041,0;4.5031,3.482,0;5.1408,.9609,0;4.4996,1.0062,0;6.1104,2.3962,0;5.4692,2.4415,0;-.0866,-.4924,0;-.47,.1707,0;5.6642,5.2006,0;6.3054,5.1553,0;1.0866,-.4924,0;3.6648,2.6583,0;5.852,3.2997,0;2.5986,1.4654,0;.8831,1.1895,0;4.9212,4.8389,0;-.5875,1.1276,0;-.6494,1.832,0;.055,1.8938,0;3.1687,1.199,0;2.9275,2.1695,0;2.5629,1.5636,0;7.8244,3.0931,0;7.2647,2.2645,0;7.9589,2.3989,0;4.4568,-.7299,0;3.5168,-1.0713,0;4.1575,-1.3706,0;4.1154,.21,0;3.7705,4.6591,0;
Duplicates	ChEBI187563
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187563.sdf