CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185164_s0 (99824)

Formula C₄₁H₆₈O₁₄

MW 784.98

InChIKey VBKOGDDRGMIPNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 128

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 18

ONatoms 14

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 1.85

logP 0.9395

PSA 236.06

MR 200.075

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -655.6584

PM7_Total_Energy_ev -10089.08943

PM7_Electronic_Energy_ev -134224.20787

PM7_Dipole_Debye 3.04292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.738

PM7_COSMO_Area_square_ang 661.24

PM7_COSMO_Volue_cubic_ang 958.31

PM7_Electron_Affinity_ev -0.738

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 1.8791049141965679

OPENEYE_Name (3~{R},5~{S},8~{S},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(~{E},1~{S})-1,5-dihydroxy-1,5-dimethyl-hex-3-enyl]-4,4,8,10-tetramethyl-14-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one

SMILES C1(=O)CC2(C(C1C(C)(CC=CC(C)(C)O)O)CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)COC6C(C(C(C(O6)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@]23CC(=O)[C@@H]([C@H]2CC[C@@H]2[C@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@](C/C=C/C(O)(C)C)(O)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3

InChI_3D 1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+/t21-,23+,24+,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,38-,39+,40+,41-/m1/s1

AuxInfo 1/0/N:34,35,32,33,30,31,36,2,5,6,7,8,3,37,10,9,4,38,11,39,13,1,17,23,15,14,16,12,18,20,19,21,22,24,25,40,29,27,28,41,26,51,42,45,46,48,47,49,50,52,53,43,55,44,54/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;s7;s8;;s1;s5s12;s6;s7;s8;s11;s17;;s19;s18;s19;s20;s21;s22;s4s13;s10s14s15;s9s14s26;s15s16;s27;s28;s29;s29;;;;s2;s23;s26;s3s34s35;s12s36s37;d1;s11s24;s23s25;s17;s18;s19;s20;s21;s22;s38;s40;s41;s16s24;s25s39;s2;s3;s4;s4;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:.4299,10.5272,0;-3.4823,7.8922,0;-4.3469,8.3945,0;1.4235,10.3456,0;-.5368,8.0413,0;-.1975,7.0878,0;2.7738,6.556,0;.8288,4.2626,0;2.4361,7.5026,0;.4839,5.2072,0;-.8675,1.5027,0;-.2296,9.7585,0;.1165,8.8118,0;.7945,6.9125,0;2.1283,5.7923,0;1.8182,4.0831,0;-.8675,.4975,0;;5.8284,8.717,0;5.7416,7.7207,0;.8675,.4975,0;5.0123,9.295,0;4.8295,7.2982,0;.8675,1.5027,0;4.1002,8.8724,0;1.11,8.6302,0;1.1386,5.9705,0;1.4477,7.683,0;2.4628,4.8483,0;1.4738,5.0284,0;1.7845,6.7414,0;3.9839,5.7137,0;3.5821,3.503,0;-4.7166,7.0295,0;-5.712,8.7642,0;-2.2452,9.7549,0;-2.6149,8.3899,0;5.8325,5.8641,0;2.1068,8.711,0;-5.2143,7.8969,0;-1.7475,8.8875,0;.0959,11.4698,0;0,2.0104,0;4.0042,7.8719,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.5735,10.3004,0;7.485,7.8722,0;2.5912,.7997,0;4.0135,10.732,0;6.4056,5.0446,0;-6.0817,7.3992,0;-1.2499,8.0202,0;1.2132,2.441,0;3.1035,8.7917,0;-3.4836,7.3922,0;-4.3456,8.8945,0;1.5134,10.8375,0;1.9154,10.2558,0;-.9715,7.7941,0;-.856,8.4262,0;-.1988,6.5878,0;-.6903,7.0034,0;3.2082,6.8036,0;3.0935,6.1715,0;.8273,3.7626,0;.3363,4.1763,0;2.4392,8.0025,0;2.9291,7.5863,0;.0502,4.9585,0;.1652,5.5925,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.5484,10.1437,0;.4388,9.194,0;.6247,7.3828,0;1.8045,5.4113,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;6.3111,8.5868,0;5.8703,7.2375,0;1.0376,.0273,0;5.3674,9.647,0;4.4765,6.9441,0;1.3597,1.4149,0;3.973,9.356,0;1.9449,5.196,0;1.0027,4.8608,0;1.6414,4.5573,0;1.3137,6.573,0;2.2553,6.9098,0;1.9529,6.2706,0;3.7366,6.1483,0;4.2311,5.2791,0;4.4185,5.9609,0;3.9665,3.8228,0;3.1978,3.1832,0;3.9019,3.1187,0;-4.2829,7.2783,0;-5.1503,6.7807,0;-4.4678,6.5958,0;-6.1456,8.5154,0;-5.2783,9.0131,0;-5.9608,9.1979,0;-2.6789,9.5061,0;-2.494,10.1886,0;-1.8115,10.0037,0;-2.3661,7.9562,0;-2.8637,8.8236,0;6.2422,6.1507,0;5.4228,5.5775,0;2.0664,9.2093,0;2.1471,8.2126,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.0717,10.3423,0;7.7716,7.4625,0;2.9122,.4164,0;4.2264,11.1844,0;6.9037,5.0879,0;-6.083,6.8992,0;-.7499,8.0188,0;

Duplicates ChEBI185164_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.sdf

Formula	C₄₁H₆₈O₁₄
MW	784.98
InChIKey	VBKOGDDRGMIPNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	128
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	18
ONatoms	14
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	1.85
logP	0.9395
PSA	236.06
MR	200.075
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-655.6584
PM7_Total_Energy_ev	-10089.08943
PM7_Electronic_Energy_ev	-134224.20787
PM7_Dipole_Debye	3.04292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.738
PM7_COSMO_Area_square_ang	661.24
PM7_COSMO_Volue_cubic_ang	958.31
PM7_Electron_Affinity_ev	-0.738
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	1.8791049141965679
OPENEYE_Name	(3~{R},5~{S},8~{S},9~{S},10~{S},13~{R},14~{R},17~{S})-17-[(~{E},1~{S})-1,5-dihydroxy-1,5-dimethyl-hex-3-enyl]-4,4,8,10-tetramethyl-14-[[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
SMILES	C1(=O)CC2(C(C1C(C)(CC=CC(C)(C)O)O)CCC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(CO5)O)O)O)C)C)COC6C(C(C(C(O6)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@]23CC(=O)[C@@H]([C@H]2CC[C@@H]2[C@]3(C)CC[C@H]3[C@@]2(C)CC[C@H](C3(C)C)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@](C/C=C/C(O)(C)C)(O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3
InChI_3D	1S/C41H68O14/c1-36(2,50)13-8-14-40(7,51)28-21-9-10-26-38(5)15-12-27(55-34-32(48)29(45)23(44)19-52-34)37(3,4)25(38)11-16-39(26,6)41(21,17-22(28)43)20-53-35-33(49)31(47)30(46)24(18-42)54-35/h8,13,21,23-35,42,44-51H,9-12,14-20H2,1-7H3/b13-8+/t21-,23+,24+,25-,26+,27-,28-,29+,30+,31+,32+,33+,34-,35+,38-,39+,40+,41-/m1/s1
AuxInfo	1/0/N:34,35,32,33,30,31,36,2,5,6,7,8,3,37,10,9,4,38,11,39,13,1,17,23,15,14,16,12,18,20,19,21,22,24,25,40,29,27,28,41,26,51,42,45,46,48,47,49,50,52,53,43,55,44,54/E:(1,2)(3,4)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w2;s1;;s5;;;s7;s8;;s1;s5s12;s6;s7;s8;s11;s17;;s19;s18;s19;s20;s21;s22;s4s13;s10s14s15;s9s14s26;s15s16;s27;s28;s29;s29;;;;s2;s23;s26;s3s34s35;s12s36s37;d1;s11s24;s23s25;s17;s18;s19;s20;s21;s22;s38;s40;s41;s16s24;s25s39;s2;s3;s4;s4;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;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s39;s39;s45;s46;s47;s48;s49;s50;s51;s52;s53;/rC:.4299,10.5272,0;-3.4823,7.8922,0;-4.3469,8.3945,0;1.4235,10.3456,0;-.5368,8.0413,0;-.1975,7.0878,0;2.7738,6.556,0;.8288,4.2626,0;2.4361,7.5026,0;.4839,5.2072,0;-.8675,1.5027,0;-.2296,9.7585,0;.1165,8.8118,0;.7945,6.9125,0;2.1283,5.7923,0;1.8182,4.0831,0;-.8675,.4975,0;;5.8284,8.717,0;5.7416,7.7207,0;.8675,.4975,0;5.0123,9.295,0;4.8295,7.2982,0;.8675,1.5027,0;4.1002,8.8724,0;1.11,8.6302,0;1.1386,5.9705,0;1.4477,7.683,0;2.4628,4.8483,0;1.4738,5.0284,0;1.7845,6.7414,0;3.9839,5.7137,0;3.5821,3.503,0;-4.7166,7.0295,0;-5.712,8.7642,0;-2.2452,9.7549,0;-2.6149,8.3899,0;5.8325,5.8641,0;2.1068,8.711,0;-5.2143,7.8969,0;-1.7475,8.8875,0;.0959,11.4698,0;0,2.0104,0;4.0042,7.8719,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;6.5735,10.3004,0;7.485,7.8722,0;2.5912,.7997,0;4.0135,10.732,0;6.4056,5.0446,0;-6.0817,7.3992,0;-1.2499,8.0202,0;1.2132,2.441,0;3.1035,8.7917,0;-3.4836,7.3922,0;-4.3456,8.8945,0;1.5134,10.8375,0;1.9154,10.2558,0;-.9715,7.7941,0;-.856,8.4262,0;-.1988,6.5878,0;-.6903,7.0034,0;3.2082,6.8036,0;3.0935,6.1715,0;.8273,3.7626,0;.3363,4.1763,0;2.4392,8.0025,0;2.9291,7.5863,0;.0502,4.9585,0;.1652,5.5925,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-.5484,10.1437,0;.4388,9.194,0;.6247,7.3828,0;1.8045,5.4113,0;2.2505,3.8319,0;-1.36,.5838,0;-.321,-.3833,0;6.3111,8.5868,0;5.8703,7.2375,0;1.0376,.0273,0;5.3674,9.647,0;4.4765,6.9441,0;1.3597,1.4149,0;3.973,9.356,0;1.9449,5.196,0;1.0027,4.8608,0;1.6414,4.5573,0;1.3137,6.573,0;2.2553,6.9098,0;1.9529,6.2706,0;3.7366,6.1483,0;4.2311,5.2791,0;4.4185,5.9609,0;3.9665,3.8228,0;3.1978,3.1832,0;3.9019,3.1187,0;-4.2829,7.2783,0;-5.1503,6.7807,0;-4.4678,6.5958,0;-6.1456,8.5154,0;-5.2783,9.0131,0;-5.9608,9.1979,0;-2.6789,9.5061,0;-2.494,10.1886,0;-1.8115,10.0037,0;-2.3661,7.9562,0;-2.8637,8.8236,0;6.2422,6.1507,0;5.4228,5.5775,0;2.0664,9.2093,0;2.1471,8.2126,0;-1.9551,-1.2359,0;.9521,-1.8113,0;7.0717,10.3423,0;7.7716,7.4625,0;2.9122,.4164,0;4.2264,11.1844,0;6.9037,5.0879,0;-6.083,6.8992,0;-.7499,8.0188,0;
Duplicates	ChEBI185164_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185164_s0.sdf