CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186948_s0 (101418)

Formula C₃₈H₆₀O₉

MW 660.89

InChIKey LVGXQNCCBAHXHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 107

Number_Heavy_Atoms 47

Number_Rings 5

Number_Bonds 111

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 12

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.92

logP 5.3731

PSA 142.75

MR 180.524

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.30756

PM7_Total_Energy_ev -8136.92657

PM7_Electronic_Energy_ev -99103.34401

PM7_Dipole_Debye 5.0814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev 0.656

PM7_COSMO_Area_square_ang 609

PM7_COSMO_Volue_cubic_ang 845.07

PM7_Electron_Affinity_ev -0.656

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 9.324

PM7_Global_Hardness_ev 4.662

PM7_Global_Softness_ev 0.2145002145002145

PM7_Chemical_Potential_ev -4.006

PM7_Electronigativity_ev 4.006

PM7_Back_Donation_Energy_ev -1.1655

PM7_Electrophilicity_ev 1.7211535821535822

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{R})-2-[(3~{R},5~{R},10~{R},13~{S},14~{S},17~{S})-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoate

SMILES C12=C(CCC3C1(CCC(C3(C)C)OC(=O)C)C)C4(CCC(C4(CC2)C)C(C(=O)OC5C(C(C(C(O5)CO)O)O)O)CCC=C(C)C)C

Canonical_SMILES OC[C@@H]1O[C@H](OC(=O)[C@@H]([C@@H]2CC[C@]3([C@@]2(C)CCC2=C3CC[C@@H]3[C@@]2(C)CC[C@H](C3(C)C)OC(=O)C)C)CCC=C(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3

InChI_3D 1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24+,27+,28+,29-,30+,31+,32+,34-,36+,37+,38-/m1/s1

AuxInfo 1/0/N:27,28,29,33,34,30,32,31,35,3,37,8,9,11,7,12,14,13,10,36,4,5,38,16,1,2,21,15,17,19,18,20,6,22,26,23,25,24,45,39,43,42,44,40,46,41,47/E:(1,2)(4,5)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s8;s7;;;s11;s12;s9;s11;s12;;s18;s18;s19;s20;s1s14s15;s2s13;s10s16s24;s15s17;s4;s4;s5;s23;s24;s25;s26;s26;s3;s21;s35;s6s16s37;d5;d6;s21s22;s18;s19;s20;s36;s5s17;s6s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;/rC:4.1361,4.2649,0;4.1425,5.275,0;-1.8959,5.1851,0;-2.0656,6.1706,0;8.3622,2.1531,0;.5734,3.2096,0;3.2629,3.7627,0;5.0163,5.7711,0;5.8828,5.262,0;2.3907,4.2761,0;1.5365,6.8028,0;5.8632,2.2549,0;2.415,7.3014,0;4.9925,2.7579,0;5.8779,4.262,0;1.5242,5.79,0;6.7372,2.7523,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0046,3.7635,0;3.2756,5.7847,0;2.3972,5.2862,0;6.7404,3.7528,0;-3.004,6.5163,0;-1.2971,6.8103,0;8.0163,1.2149,0;5.007,4.7635,0;4.5225,7.0126,0;2.4008,6.2862,0;7.3513,5.3927,0;8.4621,3.4396,0;-.9575,4.8394,0;-2.5903,1.1954,0;-.0192,4.4937,0;.9192,4.1479,0;9.3478,2.3226,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;7.7227,2.9218,0;1.2132,2.441,0;-2.2801,4.8652,0;3.5828,3.3785,0;2.9392,3.3817,0;4.6977,6.1565,0;5.3406,6.1517,0;6.057,5.7306,0;6.3747,5.1723,0;2.2161,3.8076,0;1.8989,4.3664,0;1.0432,6.7212,0;1.3697,7.2742,0;6.183,1.8705,0;5.5409,1.8726,0;2.1682,7.7362,0;2.8499,7.5481,0;4.8195,2.2888,0;4.5008,2.8488,0;5.8742,3.762,0;1.0325,5.8808,0;6.9057,2.2816,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.1768,6.0471,0;-2.8311,6.9855,0;-3.4731,6.6891,0;-1.617,7.1946,0;-.9772,6.4261,0;-.9128,7.1302,0;8.4854,1.0419,0;7.5472,1.3878,0;7.8433,.7457,0;4.507,4.7647,0;5.507,4.7622,0;5.0083,5.2635,0;4.1717,7.3689,0;4.8733,6.6563,0;4.8788,7.3634,0;1.9008,6.288,0;2.9008,6.2844,0;2.4026,6.7862,0;6.8828,5.5672,0;7.8199,5.2181,0;7.5259,5.8612,0;8.3727,2.9477,0;8.5516,3.9316,0;8.9541,3.3501,0;-.7847,5.3085,0;-1.1304,4.3702,0;-2.5025,.7032,0;-2.6781,1.6877,0;.1537,4.9628,0;-.192,4.0245,0;1.3883,3.9751,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI186948_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.sdf

Formula	C₃₈H₆₀O₉
MW	660.89
InChIKey	LVGXQNCCBAHXHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	107
Number_Heavy_Atoms	47
Number_Rings	5
Number_Bonds	111
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	12
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.92
logP	5.3731
PSA	142.75
MR	180.524
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.30756
PM7_Total_Energy_ev	-8136.92657
PM7_Electronic_Energy_ev	-99103.34401
PM7_Dipole_Debye	5.0814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	0.656
PM7_COSMO_Area_square_ang	609
PM7_COSMO_Volue_cubic_ang	845.07
PM7_Electron_Affinity_ev	-0.656
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	9.324
PM7_Global_Hardness_ev	4.662
PM7_Global_Softness_ev	0.2145002145002145
PM7_Chemical_Potential_ev	-4.006
PM7_Electronigativity_ev	4.006
PM7_Back_Donation_Energy_ev	-1.1655
PM7_Electrophilicity_ev	1.7211535821535822
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (2~{R})-2-[(3~{R},5~{R},10~{R},13~{S},14~{S},17~{S})-3-acetoxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoate
SMILES	C12=C(CCC3C1(CCC(C3(C)C)OC(=O)C)C)C4(CCC(C4(CC2)C)C(C(=O)OC5C(C(C(C(O5)CO)O)O)O)CCC=C(C)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)[C@@H]([C@@H]2CC[C@]3([C@@]2(C)CCC2=C3CC[C@@H]3[C@@]2(C)CC[C@H](C3(C)C)OC(=O)C)C)CCC=C(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3
InChI_3D	1S/C38H60O9/c1-21(2)10-9-11-23(33(44)47-34-32(43)31(42)30(41)27(20-39)46-34)24-14-18-38(8)26-12-13-28-35(4,5)29(45-22(3)40)16-17-36(28,6)25(26)15-19-37(24,38)7/h10,23-24,27-32,34,39,41-43H,9,11-20H2,1-8H3/t23-,24+,27+,28+,29-,30+,31+,32+,34-,36+,37+,38-/m1/s1
AuxInfo	1/0/N:27,28,29,33,34,30,32,31,35,3,37,8,9,11,7,12,14,13,10,36,4,5,38,16,1,2,21,15,17,19,18,20,6,22,26,23,25,24,45,39,43,42,44,40,46,41,47/E:(1,2)(4,5)/rA:107cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s2;s8;s7;;;s11;s12;s9;s11;s12;;s18;s18;s19;s20;s1s14s15;s2s13;s10s16s24;s15s17;s4;s4;s5;s23;s24;s25;s26;s26;s3;s21;s35;s6s16s37;d5;d6;s21s22;s18;s19;s20;s36;s5s17;s6s22;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;/rC:4.1361,4.2649,0;4.1425,5.275,0;-1.8959,5.1851,0;-2.0656,6.1706,0;8.3622,2.1531,0;.5734,3.2096,0;3.2629,3.7627,0;5.0163,5.7711,0;5.8828,5.262,0;2.3907,4.2761,0;1.5365,6.8028,0;5.8632,2.2549,0;2.415,7.3014,0;4.9925,2.7579,0;5.8779,4.262,0;1.5242,5.79,0;6.7372,2.7523,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.0046,3.7635,0;3.2756,5.7847,0;2.3972,5.2862,0;6.7404,3.7528,0;-3.004,6.5163,0;-1.2971,6.8103,0;8.0163,1.2149,0;5.007,4.7635,0;4.5225,7.0126,0;2.4008,6.2862,0;7.3513,5.3927,0;8.4621,3.4396,0;-.9575,4.8394,0;-2.5903,1.1954,0;-.0192,4.4937,0;.9192,4.1479,0;9.3478,2.3226,0;-.412,3.0398,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;7.7227,2.9218,0;1.2132,2.441,0;-2.2801,4.8652,0;3.5828,3.3785,0;2.9392,3.3817,0;4.6977,6.1565,0;5.3406,6.1517,0;6.057,5.7306,0;6.3747,5.1723,0;2.2161,3.8076,0;1.8989,4.3664,0;1.0432,6.7212,0;1.3697,7.2742,0;6.183,1.8705,0;5.5409,1.8726,0;2.1682,7.7362,0;2.8499,7.5481,0;4.8195,2.2888,0;4.5008,2.8488,0;5.8742,3.762,0;1.0325,5.8808,0;6.9057,2.2816,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-3.1768,6.0471,0;-2.8311,6.9855,0;-3.4731,6.6891,0;-1.617,7.1946,0;-.9772,6.4261,0;-.9128,7.1302,0;8.4854,1.0419,0;7.5472,1.3878,0;7.8433,.7457,0;4.507,4.7647,0;5.507,4.7622,0;5.0083,5.2635,0;4.1717,7.3689,0;4.8733,6.6563,0;4.8788,7.3634,0;1.9008,6.288,0;2.9008,6.2844,0;2.4026,6.7862,0;6.8828,5.5672,0;7.8199,5.2181,0;7.5259,5.8612,0;8.3727,2.9477,0;8.5516,3.9316,0;8.9541,3.3501,0;-.7847,5.3085,0;-1.1304,4.3702,0;-2.5025,.7032,0;-2.6781,1.6877,0;.1537,4.9628,0;-.192,4.0245,0;1.3883,3.9751,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI186948_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186948_s0.sdf