CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7919 (3538)

Formula C₃₅H₅₆O₈

MW 604.82

InChIKey RLVAVWQAAQFUOP-YLHGWYNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.86

logP 6.3082

PSA 119.36

MR 165.414

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -426.76108

PM7_Total_Energy_ev -7420.31009

PM7_Electronic_Energy_ev -87083.34715

PM7_Dipole_Debye 4.10188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 564.96

PM7_COSMO_Volue_cubic_ang 776.09

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 9.965

PM7_Global_Hardness_ev 4.9825

PM7_Global_Softness_ev 0.2007024586051179

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.245625

PM7_Electrophilicity_ev 1.9876518063221273

OPENEYE_Name 3-[[(3~{R},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-12-acetoxy-17-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid

SMILES C(=O)(C)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C5(CCC(O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)OC(=O)CC(=O)O

InChI 1/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/f/h37H

InChI_3D 1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:25,29,30,32,33,26,27,28,31,4,5,6,7,10,8,9,11,12,34,1,13,18,14,15,17,19,2,3,16,23,35,20,21,22,24,36,37,40,38,41,42,43,39/E:(2,3)(4,5)(37,38)/F:25,29,30,32,33,26,27,28,31,4,5,6,7,10,8,9,11,12,34,1,13,18,14,15,17,19,2,3,16,23,35,20,21,22,24,36,40,37,38,41,42,43,39/E:(2,3)(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;;s4;s5;s12;s13;s6;s12s16;s7;s10s14s15;s9s15;s8s16s21;s14s17;s11s13;s1;s20;s21;s22;s23;s23;s24;;;s2s3;s19s32s33;d1;d2;d3;s19s24;s2;s35;s1s18;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;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;s40;s41;/rC:5.0722,.6644,0;11.0487,7.2321,0;9.0487,7.2285,0;1.2399,2.8178,0;4.1495,6.3954,0;6.9757,5.3682,0;;1.065,3.8126,0;3.3792,5.7499,0;6.2098,4.7167,0;1.0015,0,0;4.683,3.4244,0;2.1899,2.4664,0;5.0898,6.0553,0;4.5028,4.4154,0;2.9574,3.1198,0;6.8003,6.3584,0;3.9068,2.7749,0;-.3065,.9518,0;5.2666,5.0654,0;3.5534,4.7603,0;2.7824,4.1146,0;5.8589,6.697,0;1.3133,.9518,0;5.8378,.021,0;6.0335,5.707,0;4.3193,5.4032,0;2.044,5.7011,0;4.5189,7.8227,0;6.7315,8.214,0;2.2261,.5435,0;-2.3118,1.1548,0;-2.8194,-.1652,0;10.0487,7.2303,0;-1.9056,.241,0;4.1323,.323,0;11.5503,6.367,0;8.5472,8.0936,0;.5008,1.5426,0;11.5471,8.099,0;-1.4994,-.6728,0;5.2466,1.649,0;8.5503,6.3615,0;1.1513,2.3257,0;.7399,2.8188,0;3.7664,6.7167,0;4.399,6.8287,0;7.4451,5.5405,0;7.2278,4.9364,0;.0518,-.4973,0;-.4893,-.1031,0;.5725,3.726,0;.9784,4.305,0;2.9093,5.579,0;3.1294,6.183,0;6.5937,4.3963,0;5.9593,4.2839,0;1.4904,-.1047,0;.9488,-.4972,0;5.1523,3.5968,0;4.9334,2.9916,0;2.5739,2.1462,0;5.5596,5.8842,0;4.1208,4.0929,0;2.487,3.2893,0;6.8857,6.851,0;3.6568,2.3419,0;-.5571,1.3845,0;6.1595,.4038,0;5.5161,-.3618,0;6.2206,-.3006,0;5.7127,6.0905,0;6.3544,5.3235,0;6.417,6.0279,0;3.9979,5.7862,0;4.6408,5.0203,0;4.7023,5.7247,0;1.5907,5.4901,0;2.4973,5.9121,0;1.833,6.1544,0;4.1973,7.4398,0;4.8405,8.2055,0;4.1361,8.1443,0;6.298,8.4633,0;7.1649,7.9647,0;6.9808,8.6474,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.7687,.9517,0;-1.8549,1.3579,0;-2.5149,1.6117,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;10.0496,6.7303,0;10.0478,7.7303,0;12.0471,8.0999,0;-1.7936,-1.0772,0;

Duplicates ChEBI7919;ChEBI172770_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.sdf

Formula	C₃₅H₅₆O₈
MW	604.82
InChIKey	RLVAVWQAAQFUOP-YLHGWYNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.86
logP	6.3082
PSA	119.36
MR	165.414
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-426.76108
PM7_Total_Energy_ev	-7420.31009
PM7_Electronic_Energy_ev	-87083.34715
PM7_Dipole_Debye	4.10188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	564.96
PM7_COSMO_Volue_cubic_ang	776.09
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	9.965
PM7_Global_Hardness_ev	4.9825
PM7_Global_Softness_ev	0.2007024586051179
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.245625
PM7_Electrophilicity_ev	1.9876518063221273
OPENEYE_Name	3-[[(3~{R},5~{R},8~{R},9~{R},10~{R},12~{R},13~{R},14~{R},17~{S})-12-acetoxy-17-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxo-propanoic acid
SMILES	C(=O)(C)OC1CC2C3(CCC(C(C3CCC2(C4(C1C(CC4)C5(CCC(O5)C(C)(C)O)C)C)C)(C)C)OC(=O)CC(=O)O)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](C([C@@H]3CC[C@]2([C@]2([C@H]1[C@H](CC2)[C@]1(C)CC[C@@H](O1)C(O)(C)C)C)C)(C)C)OC(=O)CC(=O)O
InChI	1/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/f/h37H
InChI_3D	1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)/t21-,22+,23-,24+,25+,26+,29-,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:25,29,30,32,33,26,27,28,31,4,5,6,7,10,8,9,11,12,34,1,13,18,14,15,17,19,2,3,16,23,35,20,21,22,24,36,37,40,38,41,42,43,39/E:(2,3)(4,5)(37,38)/F:25,29,30,32,33,26,27,28,31,4,5,6,7,10,8,9,11,12,34,1,13,18,14,15,17,19,2,3,16,23,35,20,21,22,24,36,40,37,38,41,42,43,39/E:(2,3)(4,5)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5;s6;s7;;s4;s5;s12;s13;s6;s12s16;s7;s10s14s15;s9s15;s8s16s21;s14s17;s11s13;s1;s20;s21;s22;s23;s23;s24;;;s2s3;s19s32s33;d1;d2;d3;s19s24;s2;s35;s1s18;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;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;s40;s41;/rC:5.0722,.6644,0;11.0487,7.2321,0;9.0487,7.2285,0;1.2399,2.8178,0;4.1495,6.3954,0;6.9757,5.3682,0;;1.065,3.8126,0;3.3792,5.7499,0;6.2098,4.7167,0;1.0015,0,0;4.683,3.4244,0;2.1899,2.4664,0;5.0898,6.0553,0;4.5028,4.4154,0;2.9574,3.1198,0;6.8003,6.3584,0;3.9068,2.7749,0;-.3065,.9518,0;5.2666,5.0654,0;3.5534,4.7603,0;2.7824,4.1146,0;5.8589,6.697,0;1.3133,.9518,0;5.8378,.021,0;6.0335,5.707,0;4.3193,5.4032,0;2.044,5.7011,0;4.5189,7.8227,0;6.7315,8.214,0;2.2261,.5435,0;-2.3118,1.1548,0;-2.8194,-.1652,0;10.0487,7.2303,0;-1.9056,.241,0;4.1323,.323,0;11.5503,6.367,0;8.5472,8.0936,0;.5008,1.5426,0;11.5471,8.099,0;-1.4994,-.6728,0;5.2466,1.649,0;8.5503,6.3615,0;1.1513,2.3257,0;.7399,2.8188,0;3.7664,6.7167,0;4.399,6.8287,0;7.4451,5.5405,0;7.2278,4.9364,0;.0518,-.4973,0;-.4893,-.1031,0;.5725,3.726,0;.9784,4.305,0;2.9093,5.579,0;3.1294,6.183,0;6.5937,4.3963,0;5.9593,4.2839,0;1.4904,-.1047,0;.9488,-.4972,0;5.1523,3.5968,0;4.9334,2.9916,0;2.5739,2.1462,0;5.5596,5.8842,0;4.1208,4.0929,0;2.487,3.2893,0;6.8857,6.851,0;3.6568,2.3419,0;-.5571,1.3845,0;6.1595,.4038,0;5.5161,-.3618,0;6.2206,-.3006,0;5.7127,6.0905,0;6.3544,5.3235,0;6.417,6.0279,0;3.9979,5.7862,0;4.6408,5.0203,0;4.7023,5.7247,0;1.5907,5.4901,0;2.4973,5.9121,0;1.833,6.1544,0;4.1973,7.4398,0;4.8405,8.2055,0;4.1361,8.1443,0;6.298,8.4633,0;7.1649,7.9647,0;6.9808,8.6474,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;-2.7687,.9517,0;-1.8549,1.3579,0;-2.5149,1.6117,0;-2.6163,-.6221,0;-3.0225,.2917,0;-3.2763,-.3683,0;10.0496,6.7303,0;10.0478,7.7303,0;12.0471,8.0999,0;-1.7936,-1.0772,0;
Duplicates	ChEBI7919;ChEBI172770_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7919.sdf