CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192108_s0 (105772)

Formula C₃₅H₅₄O₁₄

MW 698.8

InChIKey UXRVDKWULKVYPG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 49

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 18

ONatoms 14

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 0.2

logP -0.2947

PSA 221.9

MR 170.639

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -618.90779

PM7_Total_Energy_ev -9162.88842

PM7_Electronic_Energy_ev -106303.70488

PM7_Dipole_Debye 14.03135

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev 0.228

PM7_COSMO_Area_square_ang 610.21

PM7_COSMO_Volue_cubic_ang 830.07

PM7_Electron_Affinity_ev -0.228

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.789

PM7_Global_Hardness_ev 4.8945

PM7_Global_Softness_ev 0.20431096128307283

PM7_Chemical_Potential_ev -4.6665

PM7_Electronigativity_ev 4.6665

PM7_Back_Donation_Energy_ev -1.223625

PM7_Electrophilicity_ev 2.2245604505056695

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3C(CC4C(C)OC5C(C(C(C(O5)COC(=O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(=O)C)O[C@@H]([C@H]([C@H]2O)O)O[C@H]([C@H]2C[C@H]([C@@H]3[C@]2(C)CC[C@@H]2[C@H]3CCC3=CC(=O)CC[C@@]23C)O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3

InChI_3D 1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3/t15-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+/m0/s1

AuxInfo 1/0/N:32,29,30,31,5,7,6,9,8,10,1,11,33,34,35,4,2,3,12,13,15,16,23,24,14,19,17,18,21,22,20,26,25,27,28,46,37,36,40,43,41,42,44,45,47,49,38,39,48/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s12;s11;s11s14;;;s17;s18;s17;s18;s19;s20;s21;s22;s2s8s13;s10s14s15;s4;s27;s28;;s23;s24;s15s32;d3;d4;s23s25;s24s26;s16;s17;s18;s19;s21;s22;s33;s4s34;s20s25;s26s35;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;/rC:9.5576,5.1154,0;8.6981,5.6297,0;9.5485,4.115,0;-1.785,4.6862,0;8.7089,6.6296,0;8.6717,3.6227,0;7.8454,7.1438,0;7.8039,4.1309,0;6.0803,5.1458,0;5.2111,5.6642,0;4.3717,8.196,0;6.9687,6.6529,0;6.9564,5.6428,0;6.1048,7.1676,0;4.3534,7.1833,0;5.2531,8.6893,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.8219,5.1363,0;5.2235,6.6743,0;-1.4393,5.6245,0;8.6807,4.6239,0;5.233,7.6743,0;3.0659,6.5982,0;-1.2132,2.441,0;-.1598,4.0874,0;4.0022,6.247,0;10.4092,3.6059,0;-2.7705,4.5163,0;0,2.0104,0;2.4353,4.8872,0;4.7647,9.5619,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;-1.5589,3.3794,0;-1.1452,3.9176,0;1.2132,2.441,0;3.651,5.3107,0;9.9937,5.3601,0;8.8858,7.0973,0;9.2003,6.537,0;8.9892,3.2365,0;8.3472,3.2423,0;7.5291,7.5311,0;8.1719,7.5225,0;7.6282,3.6628,0;7.3128,4.2246,0;6.3979,4.7596,0;5.7543,4.7667,0;5.0337,5.1968,0;4.7198,5.7574,0;3.8779,8.1173,0;4.2077,8.6683,0;6.5325,6.4085,0;7.3917,5.8889,0;6.4631,7.5164,0;3.8623,7.2769,0;5.6894,8.9335,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-1.9085,5.7973,0;-.9702,5.4517,0;-1.2665,6.0937,0;8.9368,5.0533,0;8.4245,4.1946,0;9.1101,4.3678,0;4.733,7.679,0;5.733,7.6695,0;5.2377,8.1743,0;3.2415,7.0663,0;2.8903,6.13,0;2.5978,6.7738,0;-1.6824,2.2682,0;-.744,2.6139,0;-.2447,4.5801,0;-.0749,3.5947,0;4.4704,6.0714,0;5.0205,9.9916,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;-2.0517,3.4643,0;

Duplicates ChEBI192108_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.sdf

Formula	C₃₅H₅₄O₁₄
MW	698.8
InChIKey	UXRVDKWULKVYPG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	49
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	18
ONatoms	14
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	0.2
logP	-0.2947
PSA	221.9
MR	170.639
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-618.90779
PM7_Total_Energy_ev	-9162.88842
PM7_Electronic_Energy_ev	-106303.70488
PM7_Dipole_Debye	14.03135
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	0.228
PM7_COSMO_Area_square_ang	610.21
PM7_COSMO_Volue_cubic_ang	830.07
PM7_Electron_Affinity_ev	-0.228
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.789
PM7_Global_Hardness_ev	4.8945
PM7_Global_Softness_ev	0.20431096128307283
PM7_Chemical_Potential_ev	-4.6665
PM7_Electronigativity_ev	4.6665
PM7_Back_Donation_Energy_ev	-1.223625
PM7_Electrophilicity_ev	2.2245604505056695
OPENEYE_Name	[(2~{S},3~{R},4~{R},5~{S},6~{S})-4,5-dihydroxy-6-[(1~{S})-1-[(8~{R},9~{R},10~{S},13~{R},14~{S},15~{R},17~{S})-15-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3C(CC4C(C)OC5C(C(C(C(O5)COC(=O)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2[C@H](COC(=O)C)O[C@@H]([C@H]([C@H]2O)O)O[C@H]([C@H]2C[C@H]([C@@H]3[C@]2(C)CC[C@@H]2[C@H]3CCC3=CC(=O)CC[C@@]23C)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3
InChI_3D	1S/C35H54O14/c1-15(21-12-22(39)25-19-6-5-17-11-18(38)7-9-34(17,3)20(19)8-10-35(21,25)4)46-32-30(44)28(42)31(24(48-32)14-45-16(2)37)49-33-29(43)27(41)26(40)23(13-36)47-33/h11,15,19-33,36,39-44H,5-10,12-14H2,1-4H3/t15-,19+,20+,21+,22+,23-,24-,25+,26-,27-,28+,29-,30-,31-,32-,33+,34+,35+/m0/s1
AuxInfo	1/0/N:32,29,30,31,5,7,6,9,8,10,1,11,33,34,35,4,2,3,12,13,15,16,23,24,14,19,17,18,21,22,20,26,25,27,28,46,37,36,40,43,41,42,44,45,47,49,38,39,48/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s12;s11;s11s14;;;s17;s18;s17;s18;s19;s20;s21;s22;s2s8s13;s10s14s15;s4;s27;s28;;s23;s24;s15s32;d3;d4;s23s25;s24s26;s16;s17;s18;s19;s21;s22;s33;s4s34;s20s25;s26s35;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s40;s41;s42;s43;s44;s45;s46;/rC:9.5576,5.1154,0;8.6981,5.6297,0;9.5485,4.115,0;-1.785,4.6862,0;8.7089,6.6296,0;8.6717,3.6227,0;7.8454,7.1438,0;7.8039,4.1309,0;6.0803,5.1458,0;5.2111,5.6642,0;4.3717,8.196,0;6.9687,6.6529,0;6.9564,5.6428,0;6.1048,7.1676,0;4.3534,7.1833,0;5.2531,8.6893,0;;2.4235,2.8768,0;-.8675,.4975,0;1.5589,3.3794,0;.8675,.4975,0;3.2939,3.3692,0;-.8675,1.5027,0;1.5648,4.3846,0;.8675,1.5027,0;3.2998,4.3744,0;7.8219,5.1363,0;5.2235,6.6743,0;-1.4393,5.6245,0;8.6807,4.6239,0;5.233,7.6743,0;3.0659,6.5982,0;-1.2132,2.441,0;-.1598,4.0874,0;4.0022,6.247,0;10.4092,3.6059,0;-2.7705,4.5163,0;0,2.0104,0;2.4353,4.8872,0;4.7647,9.5619,0;1.1236,-1.3417,0;3.5392,1.5286,0;-1.4629,-1.1481,0;1.8525,.6702,0;5.0193,3.6613,0;-1.5589,3.3794,0;-1.1452,3.9176,0;1.2132,2.441,0;3.651,5.3107,0;9.9937,5.3601,0;8.8858,7.0973,0;9.2003,6.537,0;8.9892,3.2365,0;8.3472,3.2423,0;7.5291,7.5311,0;8.1719,7.5225,0;7.6282,3.6628,0;7.3128,4.2246,0;6.3979,4.7596,0;5.7543,4.7667,0;5.0337,5.1968,0;4.7198,5.7574,0;3.8779,8.1173,0;4.2077,8.6683,0;6.5325,6.4085,0;7.3917,5.8889,0;6.4631,7.5164,0;3.8623,7.2769,0;5.6894,8.9335,0;-.321,-.3833,0;2.1002,2.4954,0;-1.36,.5838,0;1.067,3.4686,0;1.0376,.0273,0;3.4612,2.898,0;-1.3597,1.4149,0;1.3947,4.8547,0;1.3597,1.4149,0;3.7915,4.2837,0;-1.9085,5.7973,0;-.9702,5.4517,0;-1.2665,6.0937,0;8.9368,5.0533,0;8.4245,4.1946,0;9.1101,4.3678,0;4.733,7.679,0;5.733,7.6695,0;5.2377,8.1743,0;3.2415,7.0663,0;2.8903,6.13,0;2.5978,6.7738,0;-1.6824,2.2682,0;-.744,2.6139,0;-.2447,4.5801,0;-.0749,3.5947,0;4.4704,6.0714,0;5.0205,9.9916,0;.9521,-1.8113,0;3.365,1.0599,0;-1.9551,-1.2359,0;2.1735,.2869,0;5.3381,3.2761,0;-2.0517,3.4643,0;
Duplicates	ChEBI192108_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192108_s0.sdf