CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182615_s0 (97649)

Formula C₃₈H₆₂O₁₂

MW 710.9

InChIKey VJWYQRXPCZNDKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 50

Number_Rings 5

Number_Bonds 116

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 15

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 1.98

logP 2.1603

PSA 203.44

MR 184.56

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -577.59635

PM7_Total_Energy_ev -9049.86788

PM7_Electronic_Energy_ev -114473.66864

PM7_Dipole_Debye 2.83501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 0.572

PM7_COSMO_Area_square_ang 632.62

PM7_COSMO_Volue_cubic_ang 886.39

PM7_Electron_Affinity_ev -0.572

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -4.4425

PM7_Electronigativity_ev 4.4425

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 1.9678737910060824

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

SMILES C1=C2C(CC(C(C2(C)C)O)OC3C(C(C(C(O3)CO)O)O)O)C4(CCC5(C(C(CC5(C4C1)C)OC(=O)C)C(C(=O)CCC(C)(C)O)(C)O)C)C

Canonical_SMILES OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@@]3([C@@]4(C)C[C@H]([C@H]3[C@@](C(=O)CCC(O)(C)C)(O)C)OC(=O)C)C)C([C@H]2O)(C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3

InChI_3D 1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22+,23-,24+,25+,27+,28+,29+,30-,31+,32+,35+,36+,37+,38-/m1/s1

AuxInfo 1/0/N:25,32,33,26,27,28,29,30,31,1,5,34,36,6,7,8,9,35,4,2,10,13,14,19,11,3,16,15,17,12,18,20,38,21,22,23,24,37,46,40,39,43,42,44,45,48,47,49,50,41/E:(2,3)(4,5)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;;s2s8;s5;;s8;s9s12;;s15;s15;s13;s16;s17;s2s18;s6s10s11;s7s12;s9s11s23;s4;s21;s21;s22;s23;s24;;;;s3;s19;s34;s3s12s31;s32s33s36;d3;d4;s19s20;s15;s16;s17;s18;s35;s37;s38;s4s14;s13s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;/rC:4.1725,4.8666,0;3.3042,4.3707,0;1.294,9.7203,0;3.0495,11.1096,0;4.1799,5.8716,0;1.5638,6.3852,0;1.572,7.3973,0;1.5589,4.385,0;4.2037,8.8895,0;2.4357,4.8775,0;3.3133,6.3801,0;2.4495,8.9049,0;1.5589,3.3794,0;3.3326,9.4009,0;;-.8675,.4975,0;.8675,.4975,0;2.4268,2.8715,0;-.8675,1.5027,0;.8675,1.5027,0;3.2947,3.3691,0;2.4355,5.8803,0;2.4499,7.897,0;3.321,7.3857,0;2.4146,11.8823,0;5.0203,3.6604,0;3.6319,2.4277,0;3.3,5.3778,0;3.3176,8.394,0;4.2849,7.1197,0;.4786,8.5648,0;-1.8668,9.8183,0;-2.4597,11.1022,0;.3556,10.0658,0;-1.4725,3.1448,0;-.5829,10.4112,0;1.464,8.7349,0;-1.5213,10.7567,0;2.0624,10.3603,0;4.036,11.2731,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.5464,1.5265,0;-1.8182,4.0831,0;1.6341,7.7494,0;-1.1758,11.6951,0;2.6978,10.1735,0;1.2132,2.441,0;4.604,4.614,0;4.3543,6.3402,0;4.6717,5.7812,0;1.3911,5.916,0;1.0719,6.4749,0;1.079,7.3141,0;1.4042,7.8683,0;1.0662,4.3001,0;1.3916,4.8561,0;4.4568,9.3207,0;4.6349,8.6364,0;2.4316,4.3775,0;2.882,6.633,0;2.2821,9.3761,0;1.0667,3.4672,0;3.6573,9.7811,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.1036,2.49,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.801,12.1997,0;2.0283,11.5648,0;2.0972,12.2686,0;4.9371,4.1535,0;5.1036,3.1674,0;5.5134,3.7437,0;4.1027,2.5963,0;3.1612,2.2591,0;3.8005,1.957,0;3.5513,5.8101,0;3.7323,5.1265,0;3.0488,4.9455,0;3.0691,8.8279,0;3.5662,7.9602,0;3.7515,8.6426,0;4.4179,7.6017,0;4.152,6.6377,0;4.7669,6.9867,0;.5636,8.0721,0;.3936,9.0576,0;-.0141,8.4798,0;-1.3975,9.6455,0;-2.336,9.991,0;-2.0395,9.3491,0;-2.6324,10.633,0;-2.287,11.5714,0;-2.9289,11.2749,0;.1828,9.5966,0;.5283,10.535,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.7556,9.942,0;-.4101,10.8805,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.3736,1.0573,0;-2.311,4.168,0;2.1033,7.5767,0;-1.4958,12.0793,0;

Duplicates ChEBI182615_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.sdf

Formula	C₃₈H₆₂O₁₂
MW	710.9
InChIKey	VJWYQRXPCZNDKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	50
Number_Rings	5
Number_Bonds	116
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	15
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	1.98
logP	2.1603
PSA	203.44
MR	184.56
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-577.59635
PM7_Total_Energy_ev	-9049.86788
PM7_Electronic_Energy_ev	-114473.66864
PM7_Dipole_Debye	2.83501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	0.572
PM7_COSMO_Area_square_ang	632.62
PM7_COSMO_Volue_cubic_ang	886.39
PM7_Electron_Affinity_ev	-0.572
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-4.4425
PM7_Electronigativity_ev	4.4425
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	1.9678737910060824
OPENEYE_Name	[(2~{S},3~{R},8~{S},9~{R},10~{S},13~{S},14~{S},16~{R},17~{S})-17-[(1~{S})-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-3-hydroxy-4,4,9,13,14-pentamethyl-2-[(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-16-yl] acetate
SMILES	C1=C2C(CC(C(C2(C)C)O)OC3C(C(C(C(O3)CO)O)O)O)C4(CCC5(C(C(CC5(C4C1)C)OC(=O)C)C(C(=O)CCC(C)(C)O)(C)O)C)C
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@H]2C[C@@H]3C(=CC[C@H]4[C@@]3(C)CC[C@@]3([C@@]4(C)C[C@H]([C@H]3[C@@](C(=O)CCC(O)(C)C)(O)C)OC(=O)C)C)C([C@H]2O)(C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3
InChI_3D	1S/C38H62O12/c1-19(40)48-23-17-37(8)25-11-10-20-21(16-22(31(45)34(20,4)5)49-32-29(44)28(43)27(42)24(18-39)50-32)35(25,6)14-15-36(37,7)30(23)38(9,47)26(41)12-13-33(2,3)46/h10,21-25,27-32,39,42-47H,11-18H2,1-9H3/t21-,22+,23-,24+,25+,27+,28+,29+,30-,31+,32+,35+,36+,37+,38-/m1/s1
AuxInfo	1/0/N:25,32,33,26,27,28,29,30,31,1,5,34,36,6,7,8,9,35,4,2,10,13,14,19,11,3,16,15,17,12,18,20,38,21,22,23,24,37,46,40,39,43,42,44,45,48,47,49,50,41/E:(2,3)(4,5)/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s6;;;s2s8;s5;;s8;s9s12;;s15;s15;s13;s16;s17;s2s18;s6s10s11;s7s12;s9s11s23;s4;s21;s21;s22;s23;s24;;;;s3;s19;s34;s3s12s31;s32s33s36;d3;d4;s19s20;s15;s16;s17;s18;s35;s37;s38;s4s14;s13s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s42;s43;s44;s45;s46;s47;s48;/rC:4.1725,4.8666,0;3.3042,4.3707,0;1.294,9.7203,0;3.0495,11.1096,0;4.1799,5.8716,0;1.5638,6.3852,0;1.572,7.3973,0;1.5589,4.385,0;4.2037,8.8895,0;2.4357,4.8775,0;3.3133,6.3801,0;2.4495,8.9049,0;1.5589,3.3794,0;3.3326,9.4009,0;;-.8675,.4975,0;.8675,.4975,0;2.4268,2.8715,0;-.8675,1.5027,0;.8675,1.5027,0;3.2947,3.3691,0;2.4355,5.8803,0;2.4499,7.897,0;3.321,7.3857,0;2.4146,11.8823,0;5.0203,3.6604,0;3.6319,2.4277,0;3.3,5.3778,0;3.3176,8.394,0;4.2849,7.1197,0;.4786,8.5648,0;-1.8668,9.8183,0;-2.4597,11.1022,0;.3556,10.0658,0;-1.4725,3.1448,0;-.5829,10.4112,0;1.464,8.7349,0;-1.5213,10.7567,0;2.0624,10.3603,0;4.036,11.2731,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;3.5464,1.5265,0;-1.8182,4.0831,0;1.6341,7.7494,0;-1.1758,11.6951,0;2.6978,10.1735,0;1.2132,2.441,0;4.604,4.614,0;4.3543,6.3402,0;4.6717,5.7812,0;1.3911,5.916,0;1.0719,6.4749,0;1.079,7.3141,0;1.4042,7.8683,0;1.0662,4.3001,0;1.3916,4.8561,0;4.4568,9.3207,0;4.6349,8.6364,0;2.4316,4.3775,0;2.882,6.633,0;2.2821,9.3761,0;1.0667,3.4672,0;3.6573,9.7811,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;2.1036,2.49,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.801,12.1997,0;2.0283,11.5648,0;2.0972,12.2686,0;4.9371,4.1535,0;5.1036,3.1674,0;5.5134,3.7437,0;4.1027,2.5963,0;3.1612,2.2591,0;3.8005,1.957,0;3.5513,5.8101,0;3.7323,5.1265,0;3.0488,4.9455,0;3.0691,8.8279,0;3.5662,7.9602,0;3.7515,8.6426,0;4.4179,7.6017,0;4.152,6.6377,0;4.7669,6.9867,0;.5636,8.0721,0;.3936,9.0576,0;-.0141,8.4798,0;-1.3975,9.6455,0;-2.336,9.991,0;-2.0395,9.3491,0;-2.6324,10.633,0;-2.287,11.5714,0;-2.9289,11.2749,0;.1828,9.5966,0;.5283,10.535,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-.7556,9.942,0;-.4101,10.8805,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;3.3736,1.0573,0;-2.311,4.168,0;2.1033,7.5767,0;-1.4958,12.0793,0;
Duplicates	ChEBI182615_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182615_s0.sdf