CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186470_s0 (100998)

Formula C₃₄H₄₈O₁₃

MW 664.75

InChIKey JJSVXWKQLGHFES-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 47

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 14

ONatoms 13

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 1.68

logP 1.5165

PSA 184.35

MR 162.745

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -546.86743

PM7_Total_Energy_ev -8663.30539

PM7_Electronic_Energy_ev -99679.09681

PM7_Dipole_Debye 7.13855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 573.88

PM7_COSMO_Volue_cubic_ang 784.15

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.589

PM7_Global_Hardness_ev 4.7945

PM7_Global_Softness_ev 0.20857232245281052

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -1.198625

PM7_Electrophilicity_ev 2.8760300604859736

OPENEYE_Name [(3~{S},5~{R},8~{S},9~{R},10~{S},11~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-5-acetoxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-yl] acetate

SMILES C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC(=O)C)OC)O)C=O)O)OC(=O)C)C)O

Canonical_SMILES CO[C@@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@](C2)(O)CC[C@H]2[C@H]3[C@H](OC(=O)C)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1OC(=O)C)C

InChI 1/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3

InChI_3D 1S/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3/t17-,21-,22+,23-,24+,26-,27-,28-,29+,30+,31+,32-,33+,34-/m0/s1

AuxInfo 1/0/N:32,30,31,33,34,10,9,8,11,13,12,1,15,14,7,4,24,5,6,2,19,16,17,20,3,18,23,22,21,25,27,26,28,29,36,37,38,35,41,42,43,47,39,40,44,45,46/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;;;s10;s8;s9;;;s2s8;s9;s17;s10s15;s14s18;;s21;s21;s22;s23;s4s11s18;s14s16;s13s15s26;s12s17s27;s5;s6;s24;s27;;d3;d4;d5;d6;s3s7;s24s25;s23;s28;s29;s5s20;s6s22;s19s25;s21s34;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;s41;s42;s43;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;2.6898,4.5856,0;2.8043,7.1857,0;-2.4473,-1.3237,0;7.954,9.3854,0;7.9257,6.5634,0;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;7.9185,5.5534,0;4.4189,3.5689,0;5.3103,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;4.4297,6.5874,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;3.5553,4.0729,0;6.1747,5.5659,0;3.1497,8.1242,0;-3.0916,-.5589,0;-1.4725,3.1448,0;7.0463,6.073,0;1.2841,-1.5333,0;10.5413,9.4907,0;1.8279,5.0927,0;1.8188,7.0157,0;-2.7875,-2.264,0;8.8105,9.9104,0;0,2.0104,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;3.4443,6.4174,0;-1.4629,-1.1481,0;1.2132,2.441,0;.642,-.7667,0;9.45,7.9072,0;2.6857,4.0856,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;4.2614,7.0583,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6805,8.2969,0;3.6189,7.9515,0;3.3224,8.5934,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;

Duplicates ChEBI186470_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.sdf

Formula	C₃₄H₄₈O₁₃
MW	664.75
InChIKey	JJSVXWKQLGHFES-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	47
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	14
ONatoms	13
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	1.68
logP	1.5165
PSA	184.35
MR	162.745
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-546.86743
PM7_Total_Energy_ev	-8663.30539
PM7_Electronic_Energy_ev	-99679.09681
PM7_Dipole_Debye	7.13855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	573.88
PM7_COSMO_Volue_cubic_ang	784.15
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.589
PM7_Global_Hardness_ev	4.7945
PM7_Global_Softness_ev	0.20857232245281052
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-1.198625
PM7_Electrophilicity_ev	2.8760300604859736
OPENEYE_Name	[(3~{S},5~{R},8~{S},9~{R},10~{S},11~{R},13~{R},14~{S},17~{R})-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-5-acetoxy-3-hydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2~{H}-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-11-yl] acetate
SMILES	C1=C(COC1=O)C2CCC3(C2(CC(C4C3CCC5(C4(CCC(C5)OC6C(C(C(C(O6)C)OC(=O)C)OC)O)C=O)O)OC(=O)C)C)O
Canonical_SMILES	CO[C@@H]1[C@H](O)[C@@H](O[C@H]2CC[C@]3([C@@](C2)(O)CC[C@H]2[C@H]3[C@H](OC(=O)C)C[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C=O)O[C@H]([C@@H]1OC(=O)C)C
InChI	1/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3
InChI_3D	1S/C34H48O13/c1-17-28(46-19(3)37)29(42-5)27(39)30(44-17)47-21-6-9-32(16-35)26-23(7-10-33(32,40)13-21)34(41)11-8-22(20-12-25(38)43-15-20)31(34,4)14-24(26)45-18(2)36/h12,16-17,21-24,26-30,39-41H,6-11,13-15H2,1-5H3/t17-,21-,22+,23-,24+,26-,27-,28-,29+,30+,31+,32-,33+,34-/m0/s1
AuxInfo	1/0/N:32,30,31,33,34,10,9,8,11,13,12,1,15,14,7,4,24,5,6,2,19,16,17,20,3,18,23,22,21,25,27,26,28,29,36,37,38,35,41,42,43,47,39,40,44,45,46/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;;;;s10;s8;s9;;;s2s8;s9;s17;s10s15;s14s18;;s21;s21;s22;s23;s4s11s18;s14s16;s13s15s26;s12s17s27;s5;s6;s24;s27;;d3;d4;d5;d6;s3s7;s24s25;s23;s28;s29;s5s20;s6s22;s19s25;s21s34;s1;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;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;s41;s42;s43;/rC:9.1883,8.3332,0;8.1899,8.412,0;9.5688,9.2579,0;2.6898,4.5856,0;2.8043,7.1857,0;-2.4473,-1.3237,0;7.954,9.3854,0;7.9257,6.5634,0;5.293,4.065,0;1.8241,5.0887,0;2.695,5.5915,0;7.9185,5.5534,0;4.4189,3.5689,0;5.3103,7.0863,0;2.6832,3.5803,0;7.0546,7.0803,0;5.3,5.0698,0;4.4283,5.5801,0;1.8182,4.0831,0;4.4297,6.5874,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5599,5.0785,0;6.182,6.5759,0;3.5553,4.0729,0;6.1747,5.5659,0;3.1497,8.1242,0;-3.0916,-.5589,0;-1.4725,3.1448,0;7.0463,6.073,0;1.2841,-1.5333,0;10.5413,9.4907,0;1.8279,5.0927,0;1.8188,7.0157,0;-2.7875,-2.264,0;8.8105,9.9104,0;0,2.0104,0;2.5912,.7997,0;4.4236,4.5689,0;6.6151,3.8722,0;3.4443,6.4174,0;-1.4629,-1.1481,0;1.2132,2.441,0;.642,-.7667,0;9.45,7.9072,0;2.6857,4.0856,0;7.7384,9.8366,0;7.4829,9.2178,0;8.1016,7.0315,0;8.4173,6.4723,0;5.786,4.1483,0;5.4606,3.5939,0;1.3314,5.0038,0;1.654,5.5589,0;2.3751,5.9758,0;3.0194,5.972,0;8.4185,5.5498,0;7.9149,5.0534,0;4.7378,3.1838,0;4.0954,3.1877,0;4.9917,7.4717,0;5.6342,7.4672,0;3.0018,3.195,0;2.3598,3.199,0;6.7347,7.4645,0;5.3034,5.5697,0;3.9954,5.8304,0;1.3262,4.1724,0;4.2614,7.0583,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.6805,8.2969,0;3.6189,7.9515,0;3.3224,8.5934,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;7.2978,6.5052,0;6.7948,5.6408,0;7.4785,5.8215,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.6051,-1.9167,0;2.9122,.4164,0;4.4259,5.0689,0;7.0971,3.7392,0;
Duplicates	ChEBI186470_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186470_s0.sdf