CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180838_s0 (96619)

Formula C₃₁H₅₂O₁₂

MW 616.74

InChIKey NUDLZKKCTSSWNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 12

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.17

logP -0.2653

PSA 198.76

MR 154.841

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -512.73257

PM7_Total_Energy_ev -8052.53995

PM7_Electronic_Energy_ev -84077.10694

PM7_Dipole_Debye 1.9328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.5

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 613.09

PM7_COSMO_Volue_cubic_ang 751.41

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 9.5

PM7_Energy_Gap_ev 10.265

PM7_Global_Hardness_ev 5.1325

PM7_Global_Softness_ev 0.1948368241597662

PM7_Chemical_Potential_ev -4.3675

PM7_Electronigativity_ev 4.3675

PM7_Back_Donation_Energy_ev -1.283125

PM7_Electrophilicity_ev 1.8582616902094495

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{E})-5-[(1~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoxy]-6-[[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol

SMILES C1(=C)CCC2C(C1CCC(=CCOC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O)C)(CCC(C2(C)CO)O)C

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

InChI 1/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3

InChI_3D 1S/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-,30-,31-/m1/s1

AuxInfo 1/0/N:23,2,24,25,27,5,28,6,7,3,8,26,29,30,31,4,1,9,18,17,10,11,14,13,12,16,15,19,20,21,22,40,41,34,37,36,35,39,38,42,43,33,32/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;s12;;s12;s14;s13;s14;s15;s16;s8s9s10;s10s11;s4;s21;s22;s3;s4;s9s27;s18;s17;s22;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s29;s31;s19s26;s20s30;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.8359,8.7674,0;5.8195,8.5872,0;1.9046,4.3177,0;2.8901,4.4875,0;4.497,9.7143,0;3.5087,9.8999,0;1.5637,7.5984,0;2.5526,7.4202,0;4.1866,8.0063,0;2.8627,9.1293,0;1.2259,8.5457,0;;-.8675,.4975,0;-4.0218,5.9997,0;.8675,.4975,0;-3.322,5.2832,0;-.8675,1.5027,0;-3.555,6.884,0;.8675,1.5027,0;-2.4232,5.7252,0;3.2004,8.182,0;1.8772,9.3147,0;3.5299,3.7189,0;3.8464,8.9453,0;.3676,10.2,0;1.5589,3.3794,0;3.2358,5.4258,0;3.5816,6.3642,0;-3.0846,8.5696,0;-1.4725,3.1448,0;2.4907,10.9536,0;0,2.0104,0;-2.5683,6.7193,0;-.2948,7.6797,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-5.1402,4.6537,0;2.5912,.7997,0;-2.7886,4.4374,0;-2.8158,9.5328,0;2.8413,11.8902,0;1.2132,2.441,0;-1.8182,4.0831,0;5.9874,8.1162,0;6.1435,8.968,0;1.5848,4.702,0;4.99,9.7976,0;4.5015,10.2143,0;3.6831,10.3685,0;3.0765,10.1514,0;1.0708,7.5144,0;1.5613,7.0984,0;2.3794,6.9512,0;2.9842,7.1677,0;4.618,7.7537,0;2.5379,8.7492,0;.9065,8.9304,0;-.321,-.3833,0;-1.36,.5838,0;-4.4374,6.2777,0;1.0376,.0273,0;-3.7145,4.9735,0;-1.3597,1.4149,0;-4.0195,7.069,0;1.3597,1.4149,0;-1.9386,5.8484,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;4.2281,8.6223,0;3.4648,9.2683,0;4.1694,9.327,0;.6206,10.6313,0;.1147,9.7688,0;-.0636,10.453,0;2.0281,3.2065,0;1.0898,3.5522,0;3.705,5.253,0;2.7667,5.5987,0;3.1124,6.537,0;4.0507,6.1913,0;-3.5662,8.704,0;-2.603,8.4352,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.959,10.7783,0;2.0224,11.1289,0;-.7263,7.9323,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-5.633,4.7382,0;2.9122,.4164,0;-3.0216,3.9949,0;-3.1657,9.89,0;3.3344,11.9725,0;

Duplicates ChEBI180838_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.sdf

Formula	C₃₁H₅₂O₁₂
MW	616.74
InChIKey	NUDLZKKCTSSWNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	12
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.17
logP	-0.2653
PSA	198.76
MR	154.841
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-512.73257
PM7_Total_Energy_ev	-8052.53995
PM7_Electronic_Energy_ev	-84077.10694
PM7_Dipole_Debye	1.9328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.5
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	613.09
PM7_COSMO_Volue_cubic_ang	751.41
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	9.5
PM7_Energy_Gap_ev	10.265
PM7_Global_Hardness_ev	5.1325
PM7_Global_Softness_ev	0.1948368241597662
PM7_Chemical_Potential_ev	-4.3675
PM7_Electronigativity_ev	4.3675
PM7_Back_Donation_Energy_ev	-1.283125
PM7_Electrophilicity_ev	1.8582616902094495
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[(~{E})-5-[(1~{R},4~{a}~{S},5~{S},6~{R},8~{a}~{R})-6-hydroxy-5-(hydroxymethyl)-5,8~{a}-dimethyl-2-methylene-decalin-1-yl]-3-methyl-pent-2-enoxy]-6-[[(2~{R},3~{S},4~{R},5~{S})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol
SMILES	C1(=C)CCC2C(C1CCC(=CCOC3C(C(C(C(O3)COC4C(C(C(O4)CO)O)O)O)O)O)C)(CCC(C2(C)CO)O)C
Canonical_SMILES	OC[C@@H]1O[C@H]([C@H]([C@H]1O)O)OC[C@@H]1O[C@H](OC/C=C(/CC[C@@H]2C(=C)CC[C@H]3[C@]2(C)CC[C@H]([C@]3(C)CO)O)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3
InChI_3D	1S/C31H52O12/c1-16(5-7-18-17(2)6-8-21-30(18,3)11-9-22(34)31(21,4)15-33)10-12-40-28-27(39)25(37)24(36)20(43-28)14-41-29-26(38)23(35)19(13-32)42-29/h10,18-29,32-39H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19+,20+,21+,22-,23+,24+,25+,26+,27+,28+,29-,30-,31-/m1/s1
AuxInfo	1/0/N:23,2,24,25,27,5,28,6,7,3,8,26,29,30,31,4,1,9,18,17,10,11,14,13,12,16,15,19,20,21,22,40,41,34,37,36,35,39,38,42,43,33,32/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;w3;s1;s5;;s7;s1;s6;s7;;s12;;s12;s14;s13;s14;s15;s16;s8s9s10;s10s11;s4;s21;s22;s3;s4;s9s27;s18;s17;s22;s17s19;s18s20;s11;s12;s13;s14;s15;s16;s29;s31;s19s26;s20s30;s2;s2;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s34;s35;s36;s37;s38;s39;s40;s41;/rC:4.8359,8.7674,0;5.8195,8.5872,0;1.9046,4.3177,0;2.8901,4.4875,0;4.497,9.7143,0;3.5087,9.8999,0;1.5637,7.5984,0;2.5526,7.4202,0;4.1866,8.0063,0;2.8627,9.1293,0;1.2259,8.5457,0;;-.8675,.4975,0;-4.0218,5.9997,0;.8675,.4975,0;-3.322,5.2832,0;-.8675,1.5027,0;-3.555,6.884,0;.8675,1.5027,0;-2.4232,5.7252,0;3.2004,8.182,0;1.8772,9.3147,0;3.5299,3.7189,0;3.8464,8.9453,0;.3676,10.2,0;1.5589,3.3794,0;3.2358,5.4258,0;3.5816,6.3642,0;-3.0846,8.5696,0;-1.4725,3.1448,0;2.4907,10.9536,0;0,2.0104,0;-2.5683,6.7193,0;-.2948,7.6797,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-5.1402,4.6537,0;2.5912,.7997,0;-2.7886,4.4374,0;-2.8158,9.5328,0;2.8413,11.8902,0;1.2132,2.441,0;-1.8182,4.0831,0;5.9874,8.1162,0;6.1435,8.968,0;1.5848,4.702,0;4.99,9.7976,0;4.5015,10.2143,0;3.6831,10.3685,0;3.0765,10.1514,0;1.0708,7.5144,0;1.5613,7.0984,0;2.3794,6.9512,0;2.9842,7.1677,0;4.618,7.7537,0;2.5379,8.7492,0;.9065,8.9304,0;-.321,-.3833,0;-1.36,.5838,0;-4.4374,6.2777,0;1.0376,.0273,0;-3.7145,4.9735,0;-1.3597,1.4149,0;-4.0195,7.069,0;1.3597,1.4149,0;-1.9386,5.8484,0;3.1456,3.399,0;3.9142,4.0388,0;3.8498,3.3346,0;4.2281,8.6223,0;3.4648,9.2683,0;4.1694,9.327,0;.6206,10.6313,0;.1147,9.7688,0;-.0636,10.453,0;2.0281,3.2065,0;1.0898,3.5522,0;3.705,5.253,0;2.7667,5.5987,0;3.1124,6.537,0;4.0507,6.1913,0;-3.5662,8.704,0;-2.603,8.4352,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.959,10.7783,0;2.0224,11.1289,0;-.7263,7.9323,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-5.633,4.7382,0;2.9122,.4164,0;-3.0216,3.9949,0;-3.1657,9.89,0;3.3344,11.9725,0;
Duplicates	ChEBI180838_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180838_s0.sdf