CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186927_s0 (101402)

Formula C₂₈H₃₈O₇

MW 486.6

InChIKey PXNLYJYFBSKVBN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 78

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 13

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 2.3221

PSA 116.59

MR 128.651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.04414

PM7_Total_Energy_ev -6018.45209

PM7_Electronic_Energy_ev -61565.85161

PM7_Dipole_Debye 6.9412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.766

PM7_LUMO_Energy_ev -0.209

PM7_COSMO_Area_square_ang 444.38

PM7_COSMO_Volue_cubic_ang 585.99

PM7_Electron_Affinity_ev 0.209

PM7_Ionization_Energy_ev 9.766

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -4.9875

PM7_Electronigativity_ev 4.9875

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.6028205765407555

OPENEYE_Name (1~{S},2~{R},4~{R},5~{R},10~{R},11~{S},13~{S},14~{R},15~{R},17~{R},18~{R})-15-[(1~{S})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,17-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one

SMILES C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CC(C5(C4C(CC5C(C6CC(=C(C(=O)O6)C)C)C)O)C)O)O

Canonical_SMILES CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1C[C@H]([C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@H]2[C@H]2O[C@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)O)C

InChI 1/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3

InChI_3D 1S/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3/t14-,15+,16-,17+,18+,20-,21-,22+,23+,24+,26-,27-,28-/m0/s1

AuxInfo 1/0/N:24,23,27,26,25,2,1,7,8,10,9,4,3,28,14,11,18,19,5,17,12,13,15,16,6,21,20,22,34,29,33,30,35,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s11;s12;s10;s12;s15;s9;s10s13;s8;s5s11;s13s14s17;s7s16s20;s3;s4;s20;s21;;s14s19s27;d5;d6;s6s19;s15s16;s17;s18;s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;s34;s35;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.5387,9.2217,0;.8675,.4975,0;1.4804,5.888,0;-1.1593,3.8929,0;.7638,6.5855,0;-.1986,6.3137,0;-.4443,5.3443,0;-.1696,3.7498,0;-.9152,7.0112,0;-.6694,7.9805,0;1.2346,4.9187,0;-1.3291,4.8783,0;.8675,1.5027,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2524,0;-1.7328,-.0038,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-1.6318,7.7086,0;2.9799,4.7898,0;-3.0132,4.4026,0;-.9611,9.4729,0;2.6988,8.932,0;1.6239,9.9782,0;.04,9.2585,0;.4883,9.7192,0;1.36,.5838,0;1.0376,.0273,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.1787,3.3932,0;-1.6582,3.8599,0;.8867,7.0702,0;-.0757,6.7983,0;-.8371,5.6537,0;-.2925,3.2651,0;-1.2639,6.6529,0;-.3111,7.6318,0;1.285,4.4212,0;-1.5146,5.3427,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7399,8.4013,0;.7706,8.6471,0;1.3781,9.0089,0;1.0027,5.4933,0;.0334,5.7391,0;.6409,6.1009,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.6454,3.614,0;3.1973,4.3395,0;-3.3715,4.7513,0;-1.4423,9.337,0;

Duplicates ChEBI186927_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.sdf

Formula	C₂₈H₃₈O₇
MW	486.6
InChIKey	PXNLYJYFBSKVBN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	78
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	13
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	2.3221
PSA	116.59
MR	128.651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.04414
PM7_Total_Energy_ev	-6018.45209
PM7_Electronic_Energy_ev	-61565.85161
PM7_Dipole_Debye	6.9412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.766
PM7_LUMO_Energy_ev	-0.209
PM7_COSMO_Area_square_ang	444.38
PM7_COSMO_Volue_cubic_ang	585.99
PM7_Electron_Affinity_ev	0.209
PM7_Ionization_Energy_ev	9.766
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-4.9875
PM7_Electronigativity_ev	4.9875
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.6028205765407555
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{R},10~{R},11~{S},13~{S},14~{R},15~{R},17~{R},18~{R})-15-[(1~{S})-1-[(2~{R})-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13,17-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadec-7-en-9-one
SMILES	C1=CCC2(C3C(O3)C4C(C2(C1=O)C)CC(C5(C4C(CC5C(C6CC(=C(C(=O)O6)C)C)C)O)C)O)O
Canonical_SMILES	CC1=C(C)C(=O)O[C@H](C1)[C@H]([C@H]1C[C@H]([C@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@@H]2[C@H]2O[C@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)O)C
InChI	1/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3
InChI_3D	1S/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3/t14-,15+,16-,17+,18+,20-,21-,22+,23+,24+,26-,27-,28-/m0/s1
AuxInfo	1/0/N:24,23,27,26,25,2,1,7,8,10,9,4,3,28,14,11,18,19,5,17,12,13,15,16,6,21,20,22,34,29,33,30,35,31,32/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;s9;s11;s12;s10;s12;s15;s9;s10s13;s8;s5s11;s13s14s17;s7s16s20;s3;s4;s20;s21;;s14s19s27;d5;d6;s6s19;s15s16;s17;s18;s22;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s33;s34;s35;/rC:2.2176,8.7961,0;1.501,9.4935,0;-.8675,.4975,0;;1.9719,7.8267,0;-.8675,1.5027,0;.5387,9.2217,0;.8675,.4975,0;1.4804,5.888,0;-1.1593,3.8929,0;.7638,6.5855,0;-.1986,6.3137,0;-.4443,5.3443,0;-.1696,3.7498,0;-.9152,7.0112,0;-.6694,7.9805,0;1.2346,4.9187,0;-1.3291,4.8783,0;.8675,1.5027,0;1.0095,7.5549,0;.2723,4.6469,0;.2929,8.2524,0;-1.7328,-.0038,0;0,-1,0;1.2553,8.5242,0;.518,5.6162,0;2.4108,2.7991,0;1.4725,3.1448,0;2.6885,7.1292,0;-1.735,2.0001,0;0,2.0104,0;-1.6318,7.7086,0;2.9799,4.7898,0;-3.0132,4.4026,0;-.9611,9.4729,0;2.6988,8.932,0;1.6239,9.9782,0;.04,9.2585,0;.4883,9.7192,0;1.36,.5838,0;1.0376,.0273,0;1.7616,6.3015,0;1.9364,5.6829,0;-1.1787,3.3932,0;-1.6582,3.8599,0;.8867,7.0702,0;-.0757,6.7983,0;-.8371,5.6537,0;-.2925,3.2651,0;-1.2639,6.6529,0;-.3111,7.6318,0;1.285,4.4212,0;-1.5146,5.3427,0;1.3597,1.4149,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;.5,-1,0;0,-1.5,0;-.5,-1,0;1.7399,8.4013,0;.7706,8.6471,0;1.3781,9.0089,0;1.0027,5.4933,0;.0334,5.7391,0;.6409,6.1009,0;2.238,2.3299,0;2.5837,3.2683,0;2.88,2.6262,0;1.6454,3.614,0;3.1973,4.3395,0;-3.3715,4.7513,0;-1.4423,9.337,0;
Duplicates	ChEBI186927_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186927_s0.sdf