CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184191_s0 (98918)

Formula C₃₄H₅₄O₁₁

MW 638.79

InChIKey PKYGFGNTTYORCF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 45

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 16

ONatoms 11

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.42

logP 0.9345

PSA 197.37

MR 165.178

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -499.8404

PM7_Total_Energy_ev -8154.27631

PM7_Electronic_Energy_ev -93194.99366

PM7_Dipole_Debye 5.42167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.032

PM7_LUMO_Energy_ev 0.005

PM7_COSMO_Area_square_ang 583.3

PM7_COSMO_Volue_cubic_ang 785.86

PM7_Electron_Affinity_ev -0.005

PM7_Ionization_Energy_ev 9.032

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.5135

PM7_Electronigativity_ev 4.5135

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.2542527664047802

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{Z},5~{S},6~{S})-5-hydroxy-2,3-dimethyl-6-[(1~{S},3~{R},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{S})-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate

SMILES C1=C2CC(CC(C2(C3C(C1)C4CCC(C4(CC3O)C)C(C)C(CC(=C(C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O

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

InChI 1/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3

InChI_3D 1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-/t17-,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,32+,33-,34+/m0/s1

AuxInfo 1/0/N:27,26,30,29,28,1,6,9,8,31,7,10,11,32,4,3,33,2,16,12,15,13,34,18,22,17,14,20,19,21,5,23,25,24,43,37,44,39,38,41,40,42,35,36,45/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2;;s8;;;s6;s8s12;s12;s9;s7s10;s10;s11s14;;s19;s19;s20;s21;s2s14s17;s11s13s15;s3;s4;s24;s25;;s4;s22;s15s30;s31s33;d5;s22s23;s16;s17;s18;s19;s20;s21;s32;s34;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:7.9054,8.2467,0;7.9005,7.2468,0;.9192,4.1479,0;1.9046,4.3177,0;.5734,3.2096,0;7.0389,8.7559,0;8.763,6.7376,0;4.4376,10.2861,0;3.5591,9.7876,0;7.8858,5.2397,0;4.4133,7.2609,0;6.1651,8.2598,0;5.2982,8.7695,0;6.1587,7.2497,0;3.5468,8.7748,0;8.7598,5.7371,0;7.0151,5.7427,0;5.2855,6.7475,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.0272,6.7483,0;4.4198,8.271,0;.2794,4.9165,0;2.5444,3.5492,0;7.889,6.241,0;4.4234,9.271,0;2.0034,7.4785,0;2.2504,5.2561,0;-2.5903,1.1954,0;2.9418,7.1327,0;2.5961,6.1944,0;-.412,3.0398,0;0,2.0104,0;10.4845,6.0338,0;6.4097,4.1008,0;5.9253,5.979,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.5344,5.8487,0;1.2132,2.441,0;8.34,8.494,0;6.7204,9.1413,0;7.3632,9.1365,0;8.9376,7.2061,0;9.2549,6.6481,0;4.1908,10.721,0;4.8725,10.5329,0;3.0658,9.706,0;3.3923,10.259,0;8.2056,4.8553,0;7.5636,4.8574,0;4.2387,6.7924,0;3.9215,7.3512,0;5.7303,8.0129,0;5.6545,9.1203,0;6.5926,7.4983,0;3.0551,8.8656,0;8.9284,5.2664,0;6.5234,5.8335,0;4.9618,6.3665,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;2.9287,3.869,0;2.1601,3.2293,0;2.8643,3.1649,0;8.1426,6.6718,0;7.6353,5.8101,0;8.3198,5.9873,0;3.9234,9.2728,0;4.9234,9.2692,0;4.4252,9.771,0;2.1763,7.9476,0;1.8306,7.0093,0;1.5343,7.6513,0;2.7195,5.0832,0;1.7812,5.4289,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.411,6.9599,0;2.1269,6.3673,0;10.8042,5.6494,0;5.9169,4.016,0;5.7525,5.5098,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.6193,5.3559,0;

Duplicates ChEBI184191_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.sdf

Formula	C₃₄H₅₄O₁₁
MW	638.79
InChIKey	PKYGFGNTTYORCF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	45
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	16
ONatoms	11
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.42
logP	0.9345
PSA	197.37
MR	165.178
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-499.8404
PM7_Total_Energy_ev	-8154.27631
PM7_Electronic_Energy_ev	-93194.99366
PM7_Dipole_Debye	5.42167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.032
PM7_LUMO_Energy_ev	0.005
PM7_COSMO_Area_square_ang	583.3
PM7_COSMO_Volue_cubic_ang	785.86
PM7_Electron_Affinity_ev	-0.005
PM7_Ionization_Energy_ev	9.032
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.5135
PM7_Electronigativity_ev	4.5135
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.2542527664047802
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{Z},5~{S},6~{S})-5-hydroxy-2,3-dimethyl-6-[(1~{S},3~{R},8~{R},9~{S},10~{R},11~{R},13~{R},14~{S},17~{S})-1,3,11-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]hept-2-enoate
SMILES	C1=C2CC(CC(C2(C3C(C1)C4CCC(C4(CC3O)C)C(C)C(CC(=C(C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](OC(=O)/C(=C(C[C@@H]([C@H]([C@@H]2CC[C@@H]3[C@@]2(C)C[C@@H](O)[C@H]2[C@@H]3CC=C3[C@]2(C)[C@@H](O)C[C@@H](C3)O)C)O)/C)/C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3
InChI_3D	1S/C34H54O11/c1-15(16(2)31(43)45-32-30(42)29(41)28(40)25(14-35)44-32)10-23(37)17(3)21-8-9-22-20-7-6-18-11-19(36)12-26(39)34(18,5)27(20)24(38)13-33(21,22)4/h6,17,19-30,32,35-42H,7-14H2,1-5H3/b16-15-/t17-,19+,20+,21-,22-,23-,24+,25-,26-,27+,28-,29-,30-,32+,33-,34+/m0/s1
AuxInfo	1/0/N:27,26,30,29,28,1,6,9,8,31,7,10,11,32,4,3,33,2,16,12,15,13,34,18,22,17,14,20,19,21,5,23,25,24,43,37,44,39,38,41,40,42,35,36,45/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s3;s1;s2;;s8;;;s6;s8s12;s12;s9;s7s10;s10;s11s14;;s19;s19;s20;s21;s2s14s17;s11s13s15;s3;s4;s24;s25;;s4;s22;s15s30;s31s33;d5;s22s23;s16;s17;s18;s19;s20;s21;s32;s34;s5s23;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s33;s34;s37;s38;s39;s40;s41;s42;s43;s44;/rC:7.9054,8.2467,0;7.9005,7.2468,0;.9192,4.1479,0;1.9046,4.3177,0;.5734,3.2096,0;7.0389,8.7559,0;8.763,6.7376,0;4.4376,10.2861,0;3.5591,9.7876,0;7.8858,5.2397,0;4.4133,7.2609,0;6.1651,8.2598,0;5.2982,8.7695,0;6.1587,7.2497,0;3.5468,8.7748,0;8.7598,5.7371,0;7.0151,5.7427,0;5.2855,6.7475,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.0272,6.7483,0;4.4198,8.271,0;.2794,4.9165,0;2.5444,3.5492,0;7.889,6.241,0;4.4234,9.271,0;2.0034,7.4785,0;2.2504,5.2561,0;-2.5903,1.1954,0;2.9418,7.1327,0;2.5961,6.1944,0;-.412,3.0398,0;0,2.0104,0;10.4845,6.0338,0;6.4097,4.1008,0;5.9253,5.979,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;3.5344,5.8487,0;1.2132,2.441,0;8.34,8.494,0;6.7204,9.1413,0;7.3632,9.1365,0;8.9376,7.2061,0;9.2549,6.6481,0;4.1908,10.721,0;4.8725,10.5329,0;3.0658,9.706,0;3.3923,10.259,0;8.2056,4.8553,0;7.5636,4.8574,0;4.2387,6.7924,0;3.9215,7.3512,0;5.7303,8.0129,0;5.6545,9.1203,0;6.5926,7.4983,0;3.0551,8.8656,0;8.9284,5.2664,0;6.5234,5.8335,0;4.9618,6.3665,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;-.1049,4.5966,0;.6637,5.2364,0;-.0405,5.3008,0;2.9287,3.869,0;2.1601,3.2293,0;2.8643,3.1649,0;8.1426,6.6718,0;7.6353,5.8101,0;8.3198,5.9873,0;3.9234,9.2728,0;4.9234,9.2692,0;4.4252,9.771,0;2.1763,7.9476,0;1.8306,7.0093,0;1.5343,7.6513,0;2.7195,5.0832,0;1.7812,5.4289,0;-2.5025,.7032,0;-2.6781,1.6877,0;3.411,6.9599,0;2.1269,6.3673,0;10.8042,5.6494,0;5.9169,4.016,0;5.7525,5.5098,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;3.6193,5.3559,0;
Duplicates	ChEBI184191_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184191_s0.sdf