CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186155_s0 (100708)

Formula C₂₈H₄₂O₇

MW 490.64

InChIKey IFBLZPVQRIPRGD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 12

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.4648

PSA 105.45

MR 131.612

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.63867

PM7_Total_Energy_ev -6073.53069

PM7_Electronic_Energy_ev -60558.52298

PM7_Dipole_Debye 3.28416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev 0.783

PM7_COSMO_Area_square_ang 486.93

PM7_COSMO_Volue_cubic_ang 610.45

PM7_Electron_Affinity_ev -0.783

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 9.985

PM7_Global_Hardness_ev 4.9925

PM7_Global_Softness_ev 0.200300450676014

PM7_Chemical_Potential_ev -4.2095

PM7_Electronigativity_ev 4.2095

PM7_Back_Donation_Energy_ev -1.248125

PM7_Electrophilicity_ev 1.7746510015022534

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

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C=C)C)C)OC5C(C(C(C(O5)O)O)O)OC(=O)C

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

InChI 1/C28H42O7/c1-5-16-7-9-20-19-8-6-17-14-18(10-12-28(17,4)21(19)11-13-27(16,20)3)34-26-24(33-15(2)29)22(30)23(31)25(32)35-26/h5-6,16,18-26,30-32H,1,7-14H2,2-4H3

InChI_3D 1S/C28H42O7/c1-5-16-7-9-20-19-8-6-17-14-18(10-12-28(17,4)21(19)11-13-27(16,20)3)34-26-24(33-15(2)29)22(30)23(31)25(32)35-26/h5-6,16,18-26,30-32H,1,7-14H2,2-4H3/t16-,18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28-/m0/s1

AuxInfo 1/0/N:3,26,28,27,4,1,8,6,9,11,10,12,13,7,5,14,2,18,15,17,16,19,20,21,22,23,25,24,29,31,32,33,34,35,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;;s8;;;s11;s10;s4s8;s6;s10s15;s9s15;s7s11;;s19;s19;s20;s21;s2s12s16;s13s14s17;s5;s24;s25;d5;s22s23;s19;s20;s22;s5s21;s18s23;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s33;/rC:-.4945,5.3792,0;.4897,5.2024,0;.6442,12.0111,0;-.2218,11.5112,0;2.4945,-.0965,0;-.8377,6.3237,0;.8338,4.2617,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.222,9.7612,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;3.4795,.0762,0;1.4809,5.031,0;-.8692,8.9893,0;2.1516,-1.0358,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.8525,.6702,0;1.2132,2.441,0;-.8166,4.9967,0;1.0772,11.7611,0;.6443,12.5111,0;-.6548,11.7612,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.2708,9.846,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;

Duplicates ChEBI186155_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.sdf

Formula	C₂₈H₄₂O₇
MW	490.64
InChIKey	IFBLZPVQRIPRGD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	12
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.4648
PSA	105.45
MR	131.612
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.63867
PM7_Total_Energy_ev	-6073.53069
PM7_Electronic_Energy_ev	-60558.52298
PM7_Dipole_Debye	3.28416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	0.783
PM7_COSMO_Area_square_ang	486.93
PM7_COSMO_Volue_cubic_ang	610.45
PM7_Electron_Affinity_ev	-0.783
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	9.985
PM7_Global_Hardness_ev	4.9925
PM7_Global_Softness_ev	0.200300450676014
PM7_Chemical_Potential_ev	-4.2095
PM7_Electronigativity_ev	4.2095
PM7_Back_Donation_Energy_ev	-1.248125
PM7_Electrophilicity_ev	1.7746510015022534
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{R},6~{R})-2-[[(3~{S},8~{S},9~{R},10~{R},13~{S},14~{R},17~{R})-10,13-dimethyl-17-vinyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-4,5,6-trihydroxy-tetrahydropyran-3-yl] acetate
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C=C)C)C)OC5C(C(C(C(O5)O)O)O)OC(=O)C
Canonical_SMILES	C=C[C@H]1CC[C@H]2[C@@]1(C)CC[C@@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@H]1O[C@@H](O)[C@@H]([C@@H]([C@@H]1OC(=O)C)O)O
InChI	1/C28H42O7/c1-5-16-7-9-20-19-8-6-17-14-18(10-12-28(17,4)21(19)11-13-27(16,20)3)34-26-24(33-15(2)29)22(30)23(31)25(32)35-26/h5-6,16,18-26,30-32H,1,7-14H2,2-4H3
InChI_3D	1S/C28H42O7/c1-5-16-7-9-20-19-8-6-17-14-18(10-12-28(17,4)21(19)11-13-27(16,20)3)34-26-24(33-15(2)29)22(30)23(31)25(32)35-26/h5-6,16,18-26,30-32H,1,7-14H2,2-4H3/t16-,18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28-/m0/s1
AuxInfo	1/0/N:3,26,28,27,4,1,8,6,9,11,10,12,13,7,5,14,2,18,15,17,16,19,20,21,22,23,25,24,29,31,32,33,34,35,30/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;;s8;;;s11;s10;s4s8;s6;s10s15;s9s15;s7s11;;s19;s19;s20;s21;s2s12s16;s13s14s17;s5;s24;s25;d5;s22s23;s19;s20;s22;s5s21;s18s23;s1;s3;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;s31;s32;s33;/rC:-.4945,5.3792,0;.4897,5.2024,0;.6442,12.0111,0;-.2218,11.5112,0;2.4945,-.0965,0;-.8377,6.3237,0;.8338,4.2617,0;-1.2202,9.9331,0;-1.87,9.1597,0;1.4557,7.6831,0;2.4661,4.8522,0;2.1296,5.7998,0;1.1094,8.6341,0;-.222,9.7612,0;-.1912,7.0929,0;.8033,6.9157,0;-.5349,8.038,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.1386,5.9706,0;.1149,8.8112,0;3.4795,.0762,0;1.4809,5.031,0;-.8692,8.9893,0;2.1516,-1.0358,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;-2.5903,1.1954,0;1.8525,.6702,0;1.2132,2.441,0;-.8166,4.9967,0;1.0772,11.7611,0;.6443,12.5111,0;-.6548,11.7612,0;-1.1588,6.707,0;-1.2709,6.074,0;.3413,4.1752,0;.8324,3.7617,0;-1.0503,10.4033,0;-1.6534,10.1827,0;-2.2528,9.4814,0;-2.1916,8.7769,0;1.7755,7.2987,0;1.8892,7.9322,0;2.786,4.4679,0;2.9006,5.0996,0;2.6224,5.8847,0;2.1296,6.2998,0;1.6018,8.7207,0;1.1099,9.1341,0;.2708,9.846,0;.1306,7.4756,0;.48,6.5342,0;-.9446,7.7514,0;2.2505,3.8319,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.5658,-.4163,0;3.3931,.5687,0;3.972,.1626,0;1.0112,4.8598,0;1.9507,5.2021,0;1.6521,4.5612,0;-.7801,9.4813,0;-.9582,8.4973,0;-1.3612,9.0783,0;.9521,-1.8113,0;-1.9551,-1.2359,0;-2.9125,1.5778,0;
Duplicates	ChEBI186155_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186155_s0.sdf