CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187678_s0 (102085)

Formula C₃₅H₅₄O₁₅

MW 714.8

InChIKey PHMHHZLBZSMXTG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 50

Number_Rings 7

Number_Bonds 110

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 15

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -0.69

logP -1.6324

PSA 245.29

MR 170.724

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -653.20552

PM7_Total_Energy_ev -9457.90471

PM7_Electronic_Energy_ev -107099.62787

PM7_Dipole_Debye 11.10836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.003

PM7_LUMO_Energy_ev -0.29

PM7_COSMO_Area_square_ang 624

PM7_COSMO_Volue_cubic_ang 829.9

PM7_Electron_Affinity_ev 0.29

PM7_Ionization_Energy_ev 10.003

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -5.1465

PM7_Electronigativity_ev 5.1465

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.7269084989189745

OPENEYE_Name 3-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)CO)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3

InChI_3D 1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3/t16-,18+,19+,20+,21-,22-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-/m0/s1

AuxInfo 1/0/N:32,33,8,6,7,5,9,10,12,11,1,13,34,4,35,25,2,17,14,15,16,24,3,20,18,19,22,23,21,27,26,28,29,30,31,47,48,36,42,40,41,43,44,45,46,37,39,49,38,50/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;s18;s19;s18;s19;s20;s21;s22;s23;s9s14;s10s15;s12s13s29;s11s16s28;s25;s28;s24;s29;d3;s3s4;s24s26;s25s27;s18;s19;s20;s22;s23;s30;s31;s34;s35;s17s27;s21s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:9.1936,12.0877,0;8.76,11.1849,0;10.1843,11.9519,0;9.483,10.4918,0;7.0291,11.8856,0;5.2928,8.8511,0;3.5459,10.8651,0;2.6876,7.3517,0;6.1667,9.3616,0;3.56,7.8519,0;6.1522,12.387,0;2.6778,10.3588,0;1.8153,8.8525,0;7.0381,10.8728,0;4.4212,9.3561,0;4.4181,10.3662,0;1.8153,7.852,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;6.1635,10.3718,0;3.5511,8.8575,0;2.6795,9.3589,0;5.2867,10.8731,0;3.7273,5.0141,0;6.1631,11.3718,0;-2.5903,1.1954,0;2.6877,8.353,0;10.8743,12.6757,0;10.3673,10.9684,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;3.5447,9.8603,0;4.0437,12.105,0;-3.5748,1.0198,0;1.8243,7.8485,0;1.2199,6.2064,0;1.2132,2.441,0;8.9568,12.5281,0;9.7647,10.0787,0;9.1014,10.1688,0;7.5221,11.8024,0;7.1974,12.3564,0;4.9716,8.4679,0;5.6153,8.469,0;3.8657,11.2495,0;3.2229,11.2468,0;2.3666,6.9684,0;3.0086,6.9684,0;6.3398,8.8926,0;6.6587,9.4503,0;3.7314,7.3822,0;4.052,7.9412,0;6.4003,12.821,0;5.7181,12.6351,0;2.5051,10.8281,0;2.1856,10.2707,0;1.6423,9.3216,0;1.3231,8.7646,0;7.2094,10.403,0;4.854,9.6065,0;4.8521,10.1179,0;1.3228,7.9383,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;6.6631,11.372,0;5.6631,11.3716,0;6.1629,11.8718,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.4355,8.7847,0;2.94,7.9213,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;3.9781,9.611,0;4.171,12.5886,0;-3.7449,.5497,0;1.39,8.0962,0;

Duplicates ChEBI187678_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.sdf

Formula	C₃₅H₅₄O₁₅
MW	714.8
InChIKey	PHMHHZLBZSMXTG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	50
Number_Rings	7
Number_Bonds	110
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	15
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-0.69
logP	-1.6324
PSA	245.29
MR	170.724
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-653.20552
PM7_Total_Energy_ev	-9457.90471
PM7_Electronic_Energy_ev	-107099.62787
PM7_Dipole_Debye	11.10836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.003
PM7_LUMO_Energy_ev	-0.29
PM7_COSMO_Area_square_ang	624
PM7_COSMO_Volue_cubic_ang	829.9
PM7_Electron_Affinity_ev	0.29
PM7_Ionization_Energy_ev	10.003
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-5.1465
PM7_Electronigativity_ev	5.1465
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.7269084989189745
OPENEYE_Name	3-[(3~{R},5~{S},8~{S},9~{R},10~{S},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{R},6~{S})-3,4-dihydroxy-6-methyl-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)CO)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](C)O[C@@H]([C@H]([C@H]2O)O)O[C@@H]2CC[C@@]3([C@](C2)(O)CC[C@H]2[C@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3
InChI_3D	1S/C35H54O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,16,18-22,24-31,36-37,39-45H,3-10,12-15H2,1-2H3/t16-,18+,19+,20+,21-,22-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33+,34-,35-/m0/s1
AuxInfo	1/0/N:32,33,8,6,7,5,9,10,12,11,1,13,34,4,35,25,2,17,14,15,16,24,3,20,18,19,22,23,21,27,26,28,29,30,31,47,48,36,42,40,41,43,44,45,46,37,39,49,38,50/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;s18;s19;s18;s19;s20;s21;s22;s23;s9s14;s10s15;s12s13s29;s11s16s28;s25;s28;s24;s29;d3;s3s4;s24s26;s25s27;s18;s19;s20;s22;s23;s30;s31;s34;s35;s17s27;s21s26;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;s47;s48;/rC:9.1936,12.0877,0;8.76,11.1849,0;10.1843,11.9519,0;9.483,10.4918,0;7.0291,11.8856,0;5.2928,8.8511,0;3.5459,10.8651,0;2.6876,7.3517,0;6.1667,9.3616,0;3.56,7.8519,0;6.1522,12.387,0;2.6778,10.3588,0;1.8153,8.8525,0;7.0381,10.8728,0;4.4212,9.3561,0;4.4181,10.3662,0;1.8153,7.852,0;;.575,3.5579,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;.2321,4.4973,0;-.8675,1.5027,0;2.2066,4.1481,0;.8675,1.5027,0;.8797,5.266,0;6.1635,10.3718,0;3.5511,8.8575,0;2.6795,9.3589,0;5.2867,10.8731,0;3.7273,5.0141,0;6.1631,11.3718,0;-2.5903,1.1954,0;2.6877,8.353,0;10.8743,12.6757,0;10.3673,10.9684,0;0,2.0104,0;1.8703,5.0953,0;1.1236,-1.3417,0;-.41,3.3852,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.8914,5.839,0;3.5447,9.8603,0;4.0437,12.105,0;-3.5748,1.0198,0;1.8243,7.8485,0;1.2199,6.2064,0;1.2132,2.441,0;8.9568,12.5281,0;9.7647,10.0787,0;9.1014,10.1688,0;7.5221,11.8024,0;7.1974,12.3564,0;4.9716,8.4679,0;5.6153,8.469,0;3.8657,11.2495,0;3.2229,11.2468,0;2.3666,6.9684,0;3.0086,6.9684,0;6.3398,8.8926,0;6.6587,9.4503,0;3.7314,7.3822,0;4.052,7.9412,0;6.4003,12.821,0;5.7181,12.6351,0;2.5051,10.8281,0;2.1856,10.2707,0;1.6423,9.3216,0;1.3231,8.7646,0;7.2094,10.403,0;4.854,9.6065,0;4.8521,10.1179,0;1.3228,7.9383,0;-.321,-.3833,0;.5735,3.0579,0;-1.36,.5838,0;1.9912,3.1281,0;1.0376,.0273,0;-.201,4.2473,0;-1.0404,1.9719,0;2.5265,3.7638,0;1.3597,1.4149,0;.4467,5.516,0;3.9747,4.5796,0;3.4799,5.4486,0;4.1618,5.2615,0;6.6631,11.372,0;5.6631,11.3716,0;6.1629,11.8718,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.4355,8.7847,0;2.94,7.9213,0;.9521,-1.8113,0;-.5815,2.9156,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.3839,5.7527,0;3.9781,9.611,0;4.171,12.5886,0;-3.7449,.5497,0;1.39,8.0962,0;
Duplicates	ChEBI187678_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187678_s0.sdf