CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192009_s0 (105710)

Formula C₃₆H₆₀O₉

MW 636.86

InChIKey VGJOYFZLAIERID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 109

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 3.4

logP 3.5038

PSA 156.91

MR 172.461

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -439.9015

PM7_Total_Energy_ev -7890.621

PM7_Electronic_Energy_ev -97016.92886

PM7_Dipole_Debye 5.11784

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.842

PM7_COSMO_Area_square_ang 581.78

PM7_COSMO_Volue_cubic_ang 806.66

PM7_Electron_Affinity_ev -0.842

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 10.06

PM7_Global_Hardness_ev 5.03

PM7_Global_Softness_ev 0.1988071570576541

PM7_Chemical_Potential_ev -4.188

PM7_Electronigativity_ev 4.188

PM7_Back_Donation_Energy_ev -1.2575

PM7_Electrophilicity_ev 1.7434735586481114

OPENEYE_Name (3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{R})-17-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,6-dihydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

SMILES C1(=O)CC2C3(CCC(C(C3C(CC2(C4(C1C(CC4)C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)(C)C)O)C

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

InChI 1/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3

InChI_3D 1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3/t20-,22-,23+,24-,25-,26-,27+,28+,29+,30+,31-,33+,34-,35-,36+/m1/s1

AuxInfo 1/0/N:25,26,30,31,28,27,29,32,33,2,5,6,35,8,7,4,9,34,3,13,1,15,19,11,14,10,17,16,18,12,20,24,22,21,23,36,44,37,40,39,42,41,43,38,45/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;s5;s6;;s1;s4;;s5s10;s6;s9s12;;s16;s16;s17;s18;s7s10;s8s11s12;s9s11s21;s12s14;s3;s3;s21;s22;s23;s24;s24;;s2;s19;s33;s13s32s35;d1;s19s20;s14;s15;s16;s17;s18;s34;s20s36;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;s43;s44;/rC:3.8029,5.6187,0;-1.2561,4.4165,0;-1.4259,5.402,0;4.4567,6.3912,0;1.1679,5.2054,0;6.3837,8.6981,0;.8256,6.1557,0;5.7403,7.9253,0;2.7748,8.4598,0;2.8085,5.7964,0;4.1099,7.337,0;4.4082,9.053,0;2.1639,5.0215,0;6.0417,9.6438,0;3.4235,9.2274,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4662,6.7466,0;4.7514,8.1078,0;3.1155,7.5145,0;5.0563,9.8166,0;-2.3642,5.7477,0;-.6573,6.0418,0;1.8956,7.5678,0;3.7663,8.2798,0;3.4548,6.5738,0;3.5438,10.6969,0;5.6569,11.4603,0;2.4973,3.0337,0;-.3178,4.0708,0;-1.2132,2.441,0;.6206,3.7251,0;1.5589,3.3794,0;4.1419,4.6779,0;0,2.0104,0;7.7654,9.9459,0;1.9103,10.1064,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;1.2132,2.441,0;-1.6404,4.0966,0;4.8897,6.6413,0;4.7774,6.0076,0;1.1647,4.7054,0;.6751,5.121,0;6.8168,8.9481,0;6.7058,8.3157,0;.3552,5.9863,0;.6561,6.6261,0;6.1733,7.6753,0;5.5674,7.4562,0;2.341,8.2112,0;2.4547,8.8439,0;2.3161,5.883,0;4.6026,7.2517,0;4.9003,8.9646,0;2.597,4.7716,0;6.0418,10.1438,0;3.5954,9.697,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.5371,5.2785,0;-2.1913,6.2169,0;-2.8334,5.9206,0;-.9772,6.4261,0;-.3374,5.6575,0;-.273,6.3617,0;1.485,7.2825,0;1.6102,7.9784,0;2.3062,7.8531,0;3.6803,7.7872,0;3.8523,8.7723,0;3.2738,8.3658,0;2.9844,6.4042,0;3.9251,6.7434,0;3.6244,6.1035,0;3.2923,10.2647,0;3.7952,11.129,0;3.1116,10.9483,0;6.1265,11.2887,0;5.1873,11.6319,0;5.8285,11.93,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-1.3861,2.9102,0;-.744,2.6139,0;.7934,4.1943,0;.4477,3.2559,0;7.937,10.4155,0;1.9116,10.6064,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;

Duplicates ChEBI192009_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.sdf

Formula	C₃₆H₆₀O₉
MW	636.86
InChIKey	VGJOYFZLAIERID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	109
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	3.4
logP	3.5038
PSA	156.91
MR	172.461
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-439.9015
PM7_Total_Energy_ev	-7890.621
PM7_Electronic_Energy_ev	-97016.92886
PM7_Dipole_Debye	5.11784
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.842
PM7_COSMO_Area_square_ang	581.78
PM7_COSMO_Volue_cubic_ang	806.66
PM7_Electron_Affinity_ev	-0.842
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	10.06
PM7_Global_Hardness_ev	5.03
PM7_Global_Softness_ev	0.1988071570576541
PM7_Chemical_Potential_ev	-4.188
PM7_Electronigativity_ev	4.188
PM7_Back_Donation_Energy_ev	-1.2575
PM7_Electrophilicity_ev	1.7434735586481114
OPENEYE_Name	(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},13~{S},14~{R},17~{R})-17-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-3,6-dihydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
SMILES	C1(=O)CC2C3(CCC(C(C3C(CC2(C4(C1C(CC4)C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)(C)C)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@]([C@@H]2CC[C@@]3([C@H]2C(=O)C[C@H]2[C@@]3(C)C[C@H]([C@@H]3[C@@]2(C)CC[C@H](C3(C)C)O)O)C)(CCC=C(C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3
InChI_3D	1S/C36H60O9/c1-19(2)10-9-13-36(8,45-31-29(43)28(42)27(41)23(18-37)44-31)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(40)32(3,4)30(33)22(39)17-35(24,34)7/h10,20,22-31,37,39-43H,9,11-18H2,1-8H3/t20-,22-,23+,24-,25-,26-,27+,28+,29+,30+,31-,33+,34-,35-,36+/m1/s1
AuxInfo	1/0/N:25,26,30,31,28,27,29,32,33,2,5,6,35,8,7,4,9,34,3,13,1,15,19,11,14,10,17,16,18,12,20,24,22,21,23,36,44,37,40,39,42,41,43,38,45/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;;s5;s6;;s1;s4;;s5s10;s6;s9s12;;s16;s16;s17;s18;s7s10;s8s11s12;s9s11s21;s12s14;s3;s3;s21;s22;s23;s24;s24;;s2;s19;s33;s13s32s35;d1;s19s20;s14;s15;s16;s17;s18;s34;s20s36;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s39;s40;s41;s42;s43;s44;/rC:3.8029,5.6187,0;-1.2561,4.4165,0;-1.4259,5.402,0;4.4567,6.3912,0;1.1679,5.2054,0;6.3837,8.6981,0;.8256,6.1557,0;5.7403,7.9253,0;2.7748,8.4598,0;2.8085,5.7964,0;4.1099,7.337,0;4.4082,9.053,0;2.1639,5.0215,0;6.0417,9.6438,0;3.4235,9.2274,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.4662,6.7466,0;4.7514,8.1078,0;3.1155,7.5145,0;5.0563,9.8166,0;-2.3642,5.7477,0;-.6573,6.0418,0;1.8956,7.5678,0;3.7663,8.2798,0;3.4548,6.5738,0;3.5438,10.6969,0;5.6569,11.4603,0;2.4973,3.0337,0;-.3178,4.0708,0;-1.2132,2.441,0;.6206,3.7251,0;1.5589,3.3794,0;4.1419,4.6779,0;0,2.0104,0;7.7654,9.9459,0;1.9103,10.1064,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.1516,2.0953,0;1.2132,2.441,0;-1.6404,4.0966,0;4.8897,6.6413,0;4.7774,6.0076,0;1.1647,4.7054,0;.6751,5.121,0;6.8168,8.9481,0;6.7058,8.3157,0;.3552,5.9863,0;.6561,6.6261,0;6.1733,7.6753,0;5.5674,7.4562,0;2.341,8.2112,0;2.4547,8.8439,0;2.3161,5.883,0;4.6026,7.2517,0;4.9003,8.9646,0;2.597,4.7716,0;6.0418,10.1438,0;3.5954,9.697,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-2.5371,5.2785,0;-2.1913,6.2169,0;-2.8334,5.9206,0;-.9772,6.4261,0;-.3374,5.6575,0;-.273,6.3617,0;1.485,7.2825,0;1.6102,7.9784,0;2.3062,7.8531,0;3.6803,7.7872,0;3.8523,8.7723,0;3.2738,8.3658,0;2.9844,6.4042,0;3.9251,6.7434,0;3.6244,6.1035,0;3.2923,10.2647,0;3.7952,11.129,0;3.1116,10.9483,0;6.1265,11.2887,0;5.1873,11.6319,0;5.8285,11.93,0;2.3244,2.5645,0;2.6701,3.5028,0;2.9664,2.8608,0;-.1449,4.54,0;-.4906,3.6016,0;-1.3861,2.9102,0;-.744,2.6139,0;.7934,4.1943,0;.4477,3.2559,0;7.937,10.4155,0;1.9116,10.6064,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.5358,2.4152,0;
Duplicates	ChEBI192009_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192009_s0.sdf