CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191999 (105700)

Formula C₃₆H₆₀O₉

MW 636.86

InChIKey ARPGURKWJGBPTN-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 14

Unbranched_Chain 3

Chiral_Centers 15

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 2.83

logP 3.2157

PSA 160.07

MR 172.949

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -423.71463

PM7_Total_Energy_ev -7889.96637

PM7_Electronic_Energy_ev -95822.89365

PM7_Dipole_Debye 5.13825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev 0.835

PM7_COSMO_Area_square_ang 581.88

PM7_COSMO_Volue_cubic_ang 807.71

PM7_Electron_Affinity_ev -0.835

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 9.791

PM7_Global_Hardness_ev 4.8955

PM7_Global_Softness_ev 0.2042692268409764

PM7_Chemical_Potential_ev -4.0605

PM7_Electronigativity_ev 4.0605

PM7_Back_Donation_Energy_ev -1.223875

PM7_Electrophilicity_ev 1.6839608058420998

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{S})-1,5-dimethyl-1-[(3~{S},7~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

SMILES C1=C2C(CCC(C2(C)C)O)(C3CC(C4C(CCC4(C3(C1O)C)C)C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C

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

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

InChI_3D 1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3/t20-,21+,22+,24+,25-,26-,27-,28+,29-,30+,31-,33-,34+,35-,36-/m0/s1

AuxInfo 1/0/N:25,26,28,29,27,30,32,31,33,3,5,6,35,7,8,9,1,34,4,13,15,19,2,11,14,10,12,17,16,18,20,22,21,23,36,24,44,40,39,38,42,41,43,37,45/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s5;;s1;s9;;s5s12;s6;s9s12;;s16;s16;s17;s18;s2s7s11;s2s14;s8s12;s10s11s23;s4;s4;s21;s22;s22;s23;s24;;s3;s19;s33;s13s32s35;s19s20;s10;s14;s15;s16;s17;s18;s34;s20s36;s1;s3;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;s38;s39;s40;s41;s42;s43;s44;/rC:3.9342,9.0393,0;3.0718,9.5454,0;4.3739,2.3422,0;4.5437,1.3568,0;3.0412,4.5152,0;1.3382,10.5571,0;1.3264,9.5515,0;3.9182,5.0163,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.074,10.547,0;3.0532,6.5304,0;3.0573,7.536,0;3.7752,.717,0;5.4821,1.011,0;2.2009,10.0488,0;4.0581,10.369,0;3.6834,12.1874,0;3.5493,5.6621,0;4.5689,6.6543,0;.6206,3.7251,0;3.4356,2.688,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;5.6546,8.3305,0;1.0963,12.403,0;-.4179,6.8506,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.3686,9.2868,0;4.7582,2.6621,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;.8347,9.6422,0;1.1536,9.0824,0;4.1663,4.5821,0;4.3524,5.2643,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;2.6206,8.2922,0;2.1787,6.5293,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4553,1.1013,0;4.095,.3327,0;3.3909,.3971,0;5.3092,.5419,0;5.6549,1.4802,0;5.9512,.8382,0;2.7009,10.047,0;1.7009,10.0505,0;2.2026,10.5488,0;3.9691,9.8769,0;4.1471,10.861,0;4.5501,10.28,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;3.1151,5.4141,0;3.9834,5.9101,0;3.7973,5.228,0;4.317,6.2224,0;4.8209,7.0862,0;5.0009,6.4024,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6701,3.5028,0;2.3244,2.5645,0;5.9743,7.946,0;1.2705,12.8717,0;-.7409,6.4689,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI191999

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.sdf

Formula	C₃₆H₆₀O₉
MW	636.86
InChIKey	ARPGURKWJGBPTN-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	14
Unbranched_Chain	3
Chiral_Centers	15
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	2.83
logP	3.2157
PSA	160.07
MR	172.949
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-423.71463
PM7_Total_Energy_ev	-7889.96637
PM7_Electronic_Energy_ev	-95822.89365
PM7_Dipole_Debye	5.13825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	0.835
PM7_COSMO_Area_square_ang	581.88
PM7_COSMO_Volue_cubic_ang	807.71
PM7_Electron_Affinity_ev	-0.835
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	9.791
PM7_Global_Hardness_ev	4.8955
PM7_Global_Softness_ev	0.2042692268409764
PM7_Chemical_Potential_ev	-4.0605
PM7_Electronigativity_ev	4.0605
PM7_Back_Donation_Energy_ev	-1.223875
PM7_Electrophilicity_ev	1.6839608058420998
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(1~{S})-1,5-dimethyl-1-[(3~{S},7~{S},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hex-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1=C2C(CCC(C2(C)C)O)(C3CC(C4C(CCC4(C3(C1O)C)C)C(C)(CCC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)[C@@H](O)C=C3[C@]2(C)CC[C@@H](C3(C)C)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3
InChI_3D	1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3/t20-,21+,22+,24+,25-,26-,27-,28+,29-,30+,31-,33-,34+,35-,36-/m0/s1
AuxInfo	1/0/N:25,26,28,29,27,30,32,31,33,3,5,6,35,7,8,9,1,34,4,13,15,19,2,11,14,10,12,17,16,18,20,22,21,23,36,24,44,40,39,38,42,41,43,37,45/E:(1,2)(3,4)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s6;s5;;s1;s9;;s5s12;s6;s9s12;;s16;s16;s17;s18;s2s7s11;s2s14;s8s12;s10s11s23;s4;s4;s21;s22;s22;s23;s24;;s3;s19;s33;s13s32s35;s19s20;s10;s14;s15;s16;s17;s18;s34;s20s36;s1;s3;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;s38;s39;s40;s41;s42;s43;s44;/rC:3.9342,9.0393,0;3.0718,9.5454,0;4.3739,2.3422,0;4.5437,1.3568,0;3.0412,4.5152,0;1.3382,10.5571,0;1.3264,9.5515,0;3.9182,5.0163,0;1.3079,7.5514,0;3.9298,8.0343,0;2.1854,8.046,0;2.1762,6.0294,0;2.1639,5.0215,0;2.212,11.0548,0;1.3042,6.5393,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1973,9.0488,0;3.074,10.547,0;3.0532,6.5304,0;3.0573,7.536,0;3.7752,.717,0;5.4821,1.011,0;2.2009,10.0488,0;4.0581,10.369,0;3.6834,12.1874,0;3.5493,5.6621,0;4.5689,6.6543,0;.6206,3.7251,0;3.4356,2.688,0;-1.4725,3.1448,0;2.4973,3.0337,0;1.5589,3.3794,0;0,2.0104,0;5.6546,8.3305,0;1.0963,12.403,0;-.4179,6.8506,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.3686,9.2868,0;4.7582,2.6621,0;2.7193,4.1326,0;3.3614,4.1312,0;1.1709,11.0282,0;.845,10.475,0;.8347,9.6422,0;1.1536,9.0824,0;4.1663,4.5821,0;4.3524,5.2643,0;1.1407,8.0226,0;.815,7.4674,0;4.0987,7.5637,0;2.6206,8.2922,0;2.1787,6.5293,0;1.6722,5.1123,0;2.5364,11.4353,0;1.1309,6.0703,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;3.4553,1.1013,0;4.095,.3327,0;3.3909,.3971,0;5.3092,.5419,0;5.6549,1.4802,0;5.9512,.8382,0;2.7009,10.047,0;1.7009,10.0505,0;2.2026,10.5488,0;3.9691,9.8769,0;4.1471,10.861,0;4.5501,10.28,0;4.1521,12.0133,0;3.2147,12.3615,0;3.8575,12.6562,0;3.1151,5.4141,0;3.9834,5.9101,0;3.7973,5.228,0;4.317,6.2224,0;4.8209,7.0862,0;5.0009,6.4024,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.6701,3.5028,0;2.3244,2.5645,0;5.9743,7.946,0;1.2705,12.8717,0;-.7409,6.4689,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI191999
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191999.sdf