CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186272_s0 (100816)

Formula C₃₅H₅₄O₁₅

MW 714.8

InChIKey DGPZFZCNZRLKLF-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 -651.19105

PM7_Total_Energy_ev -9457.86728

PM7_Electronic_Energy_ev -109530.21148

PM7_Dipole_Debye 6.73913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.358

PM7_COSMO_Area_square_ang 625.2

PM7_COSMO_Volue_cubic_ang 830.9

PM7_Electron_Affinity_ev 0.358

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 9.733

PM7_Global_Hardness_ev 4.8665

PM7_Global_Softness_ev 0.20548648926333093

PM7_Chemical_Potential_ev -5.2245

PM7_Electronigativity_ev 5.2245

PM7_Back_Donation_Energy_ev -1.216625

PM7_Electrophilicity_ev 2.8044179852049727

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~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(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)O)O)OC7C(C(C(C(O7)CO)O)O)O)CO)O)C)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4([C@](C3)(O)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)CO)O[C@H]([C@@H]([C@@H]2O)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(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/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(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:32,33,8,6,7,5,9,10,12,11,1,13,34,4,35,24,2,17,14,15,16,25,3,21,20,18,19,22,23,26,27,28,29,30,31,47,48,36,43,42,40,41,44,45,46,37,38,49,39,50/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;s18;s19;s18;s19;s21;s20;s22;s23;s9s14;s10s15;s12s13s29;s11s16s28;s24;s28;s25;s29;d3;s3s4;s24s27;s25s26;s18;s19;s20;s21;s22;s30;s31;s34;s35;s17s27;s23s26;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:-9.9966,7.8939,0;-9.563,6.9911,0;-10.9872,7.7581,0;-10.286,6.298,0;-7.832,7.6918,0;-6.0957,4.6573,0;-4.3489,6.6713,0;-3.4906,3.1578,0;-6.9696,5.1678,0;-4.3629,3.6581,0;-6.9551,8.1931,0;-3.4807,6.165,0;-2.6183,4.6586,0;-7.8411,6.6789,0;-5.2242,5.1623,0;-5.2211,6.1724,0;-2.6183,3.6581,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;1.1388,5.9697,0;-.8675,1.5027,0;.8675,1.5027,0;.8292,4.2625,0;-6.9664,6.178,0;-4.3541,4.6636,0;-3.4824,5.165,0;-6.0896,6.6793,0;-.369,6.858,0;-6.966,7.178,0;-2.5903,1.1954,0;-3.4907,4.1591,0;-11.6773,8.4819,0;-11.1703,6.7746,0;.4844,5.2067,0;0,2.0104,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-4.3476,5.6664,0;-4.8467,7.9112,0;-3.5748,1.0198,0;-2.9862,5.0225,0;-.8946,3.9603,0;1.2132,2.441,0;-9.7598,8.3343,0;-10.5676,5.8849,0;-9.9043,5.975,0;-8.325,7.6086,0;-8.0003,8.1626,0;-5.7746,4.274,0;-6.4183,4.2752,0;-4.6687,7.0556,0;-4.0258,7.0529,0;-3.1696,2.7745,0;-3.8116,2.7745,0;-7.1427,4.6987,0;-7.4617,5.2565,0;-4.5344,3.1884,0;-4.8549,3.7473,0;-7.2033,8.6272,0;-6.521,8.4413,0;-3.3081,6.6342,0;-2.9886,6.0769,0;-2.4452,5.1277,0;-2.1261,4.5707,0;-8.0124,6.2092,0;-5.657,5.4126,0;-5.655,5.9241,0;-2.4482,3.1879,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;1.313,6.4383,0;-1.0404,1.9719,0;1.3597,1.4149,0;.8277,3.7625,0;-.1151,7.2888,0;-.6228,6.4272,0;-.7997,7.1119,0;-7.466,7.1782,0;-6.466,7.1778,0;-6.9658,7.678,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.059,3.9069,0;-3.743,3.7274,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-4.781,5.4172,0;-4.9739,8.3947,0;-3.7449,.5497,0;-3.2339,5.4568,0;

Duplicates ChEBI186272_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.sdf

Formula	C₃₅H₅₄O₁₅
MW	714.8
InChIKey	DGPZFZCNZRLKLF-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	-651.19105
PM7_Total_Energy_ev	-9457.86728
PM7_Electronic_Energy_ev	-109530.21148
PM7_Dipole_Debye	6.73913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.358
PM7_COSMO_Area_square_ang	625.2
PM7_COSMO_Volue_cubic_ang	830.9
PM7_Electron_Affinity_ev	0.358
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	9.733
PM7_Global_Hardness_ev	4.8665
PM7_Global_Softness_ev	0.20548648926333093
PM7_Chemical_Potential_ev	-5.2245
PM7_Electronigativity_ev	5.2245
PM7_Back_Donation_Energy_ev	-1.216625
PM7_Electrophilicity_ev	2.8044179852049727
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~{S},5~{R},6~{S})-4,5-dihydroxy-6-methyl-3-[(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)O)O)OC7C(C(C(C(O7)CO)O)O)O)CO)O)C)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3CC[C@@]4([C@](C3)(O)CC[C@H]3[C@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)CO)O[C@H]([C@@H]([C@@H]2O)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C35H54O15/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(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/c1-16-24(39)27(42)29(50-30-28(43)26(41)25(40)22(13-36)49-30)31(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:32,33,8,6,7,5,9,10,12,11,1,13,34,4,35,24,2,17,14,15,16,25,3,21,20,18,19,22,23,26,27,28,29,30,31,47,48,36,43,42,40,41,44,45,46,37,38,49,39,50/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;;s6;s8;s5;s7;;s2s5;s6;s7s15;s8s13;;;s18;s19;s18;s19;s21;s20;s22;s23;s9s14;s10s15;s12s13s29;s11s16s28;s24;s28;s25;s29;d3;s3s4;s24s27;s25s26;s18;s19;s20;s21;s22;s30;s31;s34;s35;s17s27;s23s26;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:-9.9966,7.8939,0;-9.563,6.9911,0;-10.9872,7.7581,0;-10.286,6.298,0;-7.832,7.6918,0;-6.0957,4.6573,0;-4.3489,6.6713,0;-3.4906,3.1578,0;-6.9696,5.1678,0;-4.3629,3.6581,0;-6.9551,8.1931,0;-3.4807,6.165,0;-2.6183,4.6586,0;-7.8411,6.6789,0;-5.2242,5.1623,0;-5.2211,6.1724,0;-2.6183,3.6581,0;;2.4626,4.8479,0;-.8675,.4975,0;2.1279,5.7903,0;.8675,.4975,0;1.8182,4.0831,0;1.1388,5.9697,0;-.8675,1.5027,0;.8675,1.5027,0;.8292,4.2625,0;-6.9664,6.178,0;-4.3541,4.6636,0;-3.4824,5.165,0;-6.0896,6.6793,0;-.369,6.858,0;-6.966,7.178,0;-2.5903,1.1954,0;-3.4907,4.1591,0;-11.6773,8.4819,0;-11.1703,6.7746,0;.4844,5.2067,0;0,2.0104,0;1.1236,-1.3417,0;3.5821,3.5029,0;-1.4629,-1.1481,0;3.8533,6.0824,0;2.5912,.7997,0;-4.3476,5.6664,0;-4.8467,7.9112,0;-3.5748,1.0198,0;-2.9862,5.0225,0;-.8946,3.9603,0;1.2132,2.441,0;-9.7598,8.3343,0;-10.5676,5.8849,0;-9.9043,5.975,0;-8.325,7.6086,0;-8.0003,8.1626,0;-5.7746,4.274,0;-6.4183,4.2752,0;-4.6687,7.0556,0;-4.0258,7.0529,0;-3.1696,2.7745,0;-3.8116,2.7745,0;-7.1427,4.6987,0;-7.4617,5.2565,0;-4.5344,3.1884,0;-4.8549,3.7473,0;-7.2033,8.6272,0;-6.521,8.4413,0;-3.3081,6.6342,0;-2.9886,6.0769,0;-2.4452,5.1277,0;-2.1261,4.5707,0;-8.0124,6.2092,0;-5.657,5.4126,0;-5.655,5.9241,0;-2.4482,3.1879,0;-.321,-.3833,0;2.897,5.0954,0;-1.36,.5838,0;2.1308,6.2903,0;1.0376,.0273,0;2.2505,3.8319,0;1.313,6.4383,0;-1.0404,1.9719,0;1.3597,1.4149,0;.8277,3.7625,0;-.1151,7.2888,0;-.6228,6.4272,0;-.7997,7.1119,0;-7.466,7.1782,0;-6.466,7.1778,0;-6.9658,7.678,0;-2.5025,.7032,0;-2.6781,1.6877,0;-3.059,3.9069,0;-3.743,3.7274,0;.9521,-1.8113,0;4.0749,3.5878,0;-1.9551,-1.2359,0;4.0275,6.551,0;2.9122,.4164,0;-4.781,5.4172,0;-4.9739,8.3947,0;-3.7449,.5497,0;-3.2339,5.4568,0;
Duplicates	ChEBI186272_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186272_s0.sdf