CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187162_s0 (101603)

Formula C₃₅H₅₂O₁₃

MW 680.79

InChIKey DVTQQKKQADHWDM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 48

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 17

ONatoms 13

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 0.69

logP 0.2004

PSA 204.83

MR 167.889

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -548.16308

PM7_Total_Energy_ev -8839.77509

PM7_Electronic_Energy_ev -97321.18165

PM7_Dipole_Debye 5.02203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.288

PM7_LUMO_Energy_ev -0.081

PM7_COSMO_Area_square_ang 613.95

PM7_COSMO_Volue_cubic_ang 799.32

PM7_Electron_Affinity_ev 0.081

PM7_Ionization_Energy_ev 9.288

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.3834626099706746

OPENEYE_Name 3-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-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-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one

SMILES C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)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)CC[C@@H]2[C@@H]3CC[C@]3([C@@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3

InChI_3D 1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3/t16-,19-,20-,21-,22+,23-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+/m0/s1

AuxInfo 1/0/N:32,33,34,6,8,9,11,10,12,13,14,1,2,35,7,26,3,4,15,16,18,17,25,5,21,19,20,23,24,22,27,28,29,30,31,46,36,42,40,41,43,44,45,37,39,47,38,48/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s3;s6;;;;s9;s11;s10;s2s9;s3s10;s8;s11s17;;;s19;s20;s19;s20;s21;s22;s24;s23;s4s12s18;s13s16;s14s17s30;s26;s29;s30;s25;d5;s5s7;s25s28;s26s27;s19;s20;s21;s23;s24;s31;s35;s15s27;s22s28;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:9.1645,12.1437,0;2.6873,7.3528,0;8.1656,12.2167,0;3.5565,7.8504,0;9.5395,13.0707,0;4.4231,7.3515,0;7.924,13.1887,0;5.2942,7.8527,0;1.8194,8.8561,0;7.9123,10.3666,0;4.4162,10.37,0;2.6874,9.364,0;5.2938,10.8741,0;7.911,9.3565,0;1.8194,7.8505,0;7.0382,10.8783,0;5.2953,8.8575,0;4.4207,9.3627,0;;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;1.139,5.9698,0;.8675,1.5027,0;3.5552,8.856,0;6.1685,10.3688,0;6.1672,9.3588,0;3.3349,5.3467,0;2.6881,8.358,0;7.0357,9.871,0;-2.5903,1.1954,0;10.5106,13.3092,0;8.7774,13.7187,0;0,2.0104,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;6.6175,7.6677,0;-3.5748,1.0198,0;1.4792,6.9101,0;1.2132,2.441,0;9.4286,11.7192,0;2.6871,6.8528,0;4.7443,6.9683,0;4.1018,6.9684,0;7.7057,13.6385,0;7.4539,13.0183,0;5.7867,7.9389,0;5.4646,7.3826,0;1.3272,8.7683,0;1.6466,9.3252,0;8.0854,10.8356,0;8.4044,10.2783,0;3.924,10.2821,0;4.2452,10.8399,0;2.3652,9.7463,0;3.0095,9.7463,0;4.973,11.2576,0;5.6155,11.2568,0;8.411,9.3558,0;7.9103,8.8565,0;1.3269,7.9368,0;6.7159,11.2606,0;5.2958,9.3575,0;4.4221,8.8627,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7858,4.4676,0;.706,6.2198,0;1.3597,1.4149,0;3.5823,4.9122,0;3.0874,5.7812,0;3.7693,5.5942,0;2.4391,8.7916,0;2.2545,8.109,0;2.9371,7.9244,0;7.2847,10.3046,0;6.7868,9.4373,0;7.4694,9.6221,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;7.1002,7.5376,0;-3.7449,.5497,0;

Duplicates ChEBI187162_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.sdf

Formula	C₃₅H₅₂O₁₃
MW	680.79
InChIKey	DVTQQKKQADHWDM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	48
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	17
ONatoms	13
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	0.69
logP	0.2004
PSA	204.83
MR	167.889
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-548.16308
PM7_Total_Energy_ev	-8839.77509
PM7_Electronic_Energy_ev	-97321.18165
PM7_Dipole_Debye	5.02203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.288
PM7_LUMO_Energy_ev	-0.081
PM7_COSMO_Area_square_ang	613.95
PM7_COSMO_Volue_cubic_ang	799.32
PM7_Electron_Affinity_ev	0.081
PM7_Ionization_Energy_ev	9.288
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.3834626099706746
OPENEYE_Name	3-[(3~{S},8~{R},9~{S},10~{R},13~{R},14~{R},17~{S})-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-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
SMILES	C1=C(COC1=O)C2CCC3(C2(CCC4C3CCC5=CC(CCC54C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)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)CC[C@@H]2[C@@H]3CC[C@]3([C@@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3
InChI_3D	1S/C35H52O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12-13,16,19-23,25-32,36,38-43H,4-11,14-15H2,1-3H3/t16-,19-,20-,21-,22+,23-,25-,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+/m0/s1
AuxInfo	1/0/N:32,33,34,6,8,9,11,10,12,13,14,1,2,35,7,26,3,4,15,16,18,17,25,5,21,19,20,23,24,22,27,28,29,30,31,46,36,42,40,41,43,44,45,37,39,47,38,48/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s4;s3;s6;;;;s9;s11;s10;s2s9;s3s10;s8;s11s17;;;s19;s20;s19;s20;s21;s22;s24;s23;s4s12s18;s13s16;s14s17s30;s26;s29;s30;s25;d5;s5s7;s25s28;s26s27;s19;s20;s21;s23;s24;s31;s35;s15s27;s22s28;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s40;s41;s42;s43;s44;s45;s46;/rC:9.1645,12.1437,0;2.6873,7.3528,0;8.1656,12.2167,0;3.5565,7.8504,0;9.5395,13.0707,0;4.4231,7.3515,0;7.924,13.1887,0;5.2942,7.8527,0;1.8194,8.8561,0;7.9123,10.3666,0;4.4162,10.37,0;2.6874,9.364,0;5.2938,10.8741,0;7.911,9.3565,0;1.8194,7.8505,0;7.0382,10.8783,0;5.2953,8.8575,0;4.4207,9.3627,0;;.8342,4.2616,0;-.8675,.4975,0;1.8182,4.0831,0;.8675,.4975,0;.4914,5.201,0;-.8675,1.5027,0;2.4659,4.8519,0;1.139,5.9698,0;.8675,1.5027,0;3.5552,8.856,0;6.1685,10.3688,0;6.1672,9.3588,0;3.3349,5.3467,0;2.6881,8.358,0;7.0357,9.871,0;-2.5903,1.1954,0;10.5106,13.3092,0;8.7774,13.7187,0;0,2.0104,0;2.1296,5.7991,0;1.1236,-1.3417,0;-.1507,4.089,0;-1.4629,-1.1481,0;2.5912,.7997,0;-.6321,6.5428,0;6.6175,7.6677,0;-3.5748,1.0198,0;1.4792,6.9101,0;1.2132,2.441,0;9.4286,11.7192,0;2.6871,6.8528,0;4.7443,6.9683,0;4.1018,6.9684,0;7.7057,13.6385,0;7.4539,13.0183,0;5.7867,7.9389,0;5.4646,7.3826,0;1.3272,8.7683,0;1.6466,9.3252,0;8.0854,10.8356,0;8.4044,10.2783,0;3.924,10.2821,0;4.2452,10.8399,0;2.3652,9.7463,0;3.0095,9.7463,0;4.973,11.2576,0;5.6155,11.2568,0;8.411,9.3558,0;7.9103,8.8565,0;1.3269,7.9368,0;6.7159,11.2606,0;5.2958,9.3575,0;4.4221,8.8627,0;-.321,-.3833,0;.8328,3.7616,0;-1.36,.5838,0;2.2505,3.8319,0;1.0376,.0273,0;.0583,4.9511,0;-1.0404,1.9719,0;2.7858,4.4676,0;.706,6.2198,0;1.3597,1.4149,0;3.5823,4.9122,0;3.0874,5.7812,0;3.7693,5.5942,0;2.4391,8.7916,0;2.2545,8.109,0;2.9371,7.9244,0;7.2847,10.3046,0;6.7868,9.4373,0;7.4694,9.6221,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-.3222,3.6193,0;-1.9551,-1.2359,0;2.9122,.4164,0;-1.1246,6.4564,0;7.1002,7.5376,0;-3.7449,.5497,0;
Duplicates	ChEBI187162_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187162_s0.sdf