CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190265_s0 (104355)

Formula C₃₂H₄₄O₇

MW 540.7

InChIKey NUPFZNSJJIZBGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.86

logP 4.2786

PSA 113.29

MR 149.018

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.58134

PM7_Total_Energy_ev -6592.53757

PM7_Electronic_Energy_ev -74336.29007

PM7_Dipole_Debye 3.83306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.707

PM7_LUMO_Energy_ev -0.791

PM7_COSMO_Area_square_ang 507.39

PM7_COSMO_Volue_cubic_ang 678.44

PM7_Electron_Affinity_ev 0.791

PM7_Ionization_Energy_ev 9.707

PM7_Energy_Gap_ev 8.916

PM7_Global_Hardness_ev 4.458

PM7_Global_Softness_ev 0.2243158366980709

PM7_Chemical_Potential_ev -5.249

PM7_Electronigativity_ev 5.249

PM7_Back_Donation_Energy_ev -1.1145

PM7_Electrophilicity_ev 3.090175078510543

OPENEYE_Name [(3~{S},5~{R},8~{R},9~{R},10~{R},11~{S},12~{S},13~{R},14~{R},17~{S})-11-acetoxy-3,14-dihydroxy-17-[(1~{R})-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C(C3C(CCC4C3(CCC(C4)O)C)C5(C2(C(CC5)C(C)O)C)O)OC(=O)C

Canonical_SMILES O[C@H]1CC[C@@]2([C@@H](C1)CC[C@@H]1[C@H]2[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@]2([C@@]1(O)CC[C@@H]2[C@H](O)C)C)C

InChI 1/C32H44O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,19,22-25,27-29,33,35,37H,11-12,14-18H2,1-4H3

InChI_3D 1S/C32H44O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,19,22-25,27-29,33,35,37H,11-12,14-18H2,1-4H3/b13-10+/t19-,22-,23+,24-,25-,27+,28+,29-,30-,31-,32-/m1/s1

AuxInfo 1/0/N:31,28,29,30,1,2,3,4,5,7,11,12,8,14,13,15,16,17,32,10,6,18,22,21,19,9,20,23,24,25,26,27,37,34,35,33,36,39,38/E:(6,7)(8,9)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;;s14;s13;;s11s17;s12;s19;s13;s14s17;s20;s23;s15s18s20;s21s24;s16s19s26;s10;s25;s26;;s21s31;d9;d10;s22;s27;s32;s9s24;s10s23;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s35;s36;s37;/rC:.4654,9.3205,0;.1192,8.3823,0;1.45,9.4955,0;.7641,7.6113,0;2.095,8.7244,0;1.7553,7.7784,0;2.3969,7.0114,0;2.0534,6.0722,0;2.695,5.3052,0;.9678,3.1083,0;2.6037,-.4989,0;3.4748,.0023,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;4.3477,1.5084,0;1.3077,4.0488,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;4.5742,3.7925,0;3.6801,5.4773,0;-.0166,2.9325,0;-.5953,-1.6456,0;4.798,-.1827,0;3.9297,4.5571,0;2.3515,4.366,0;1.6123,2.3437,0;.1446,9.704,0;-.3735,8.297,0;1.6211,9.9653,0;.591,7.1422,0;2.5872,8.812,0;2.8894,7.0974,0;1.5609,5.9862,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;2.4257,2.9894,0;3.796,3.4064,0;1.7779,3.8788,0;.8375,4.2188,0;1.4777,4.519,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;4.1919,3.4703,0;-1.0876,-1.7334,0;5.2808,-.3128,0;4.0997,5.0274,0;

Duplicates ChEBI190265_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.sdf

Formula	C₃₂H₄₄O₇
MW	540.7
InChIKey	NUPFZNSJJIZBGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.86
logP	4.2786
PSA	113.29
MR	149.018
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.58134
PM7_Total_Energy_ev	-6592.53757
PM7_Electronic_Energy_ev	-74336.29007
PM7_Dipole_Debye	3.83306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.707
PM7_LUMO_Energy_ev	-0.791
PM7_COSMO_Area_square_ang	507.39
PM7_COSMO_Volue_cubic_ang	678.44
PM7_Electron_Affinity_ev	0.791
PM7_Ionization_Energy_ev	9.707
PM7_Energy_Gap_ev	8.916
PM7_Global_Hardness_ev	4.458
PM7_Global_Softness_ev	0.2243158366980709
PM7_Chemical_Potential_ev	-5.249
PM7_Electronigativity_ev	5.249
PM7_Back_Donation_Energy_ev	-1.1145
PM7_Electrophilicity_ev	3.090175078510543
OPENEYE_Name	[(3~{S},5~{R},8~{R},9~{R},10~{R},11~{S},12~{S},13~{R},14~{R},17~{S})-11-acetoxy-3,14-dihydroxy-17-[(1~{R})-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C(C3C(CCC4C3(CCC(C4)O)C)C5(C2(C(CC5)C(C)O)C)O)OC(=O)C
Canonical_SMILES	O[C@H]1CC[C@@]2([C@@H](C1)CC[C@@H]1[C@H]2[C@H](OC(=O)C)[C@@H](OC(=O)/C=C/c2ccccc2)[C@@]2([C@@]1(O)CC[C@@H]2[C@H](O)C)C)C
InChI	1/C32H44O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,19,22-25,27-29,33,35,37H,11-12,14-18H2,1-4H3
InChI_3D	1S/C32H44O7/c1-19(33)24-15-17-32(37)25-12-11-22-18-23(35)14-16-30(22,3)27(25)28(38-20(2)34)29(31(24,32)4)39-26(36)13-10-21-8-6-5-7-9-21/h5-10,13,19,22-25,27-29,33,35,37H,11-12,14-18H2,1-4H3/b13-10+/t19-,22-,23+,24-,25-,27+,28+,29-,30-,31-,32-/m1/s1
AuxInfo	1/0/N:31,28,29,30,1,2,3,4,5,7,11,12,8,14,13,15,16,17,32,10,6,18,22,21,19,9,20,23,24,25,26,27,37,34,35,33,36,39,38/E:(6,7)(8,9)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;w7;s8;;;s11;;;s14;s13;;s11s17;s12;s19;s13;s14s17;s20;s23;s15s18s20;s21s24;s16s19s26;s10;s25;s26;;s21s31;d9;d10;s22;s27;s32;s9s24;s10s23;s1;s2;s3;s4;s5;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s35;s36;s37;/rC:.4654,9.3205,0;.1192,8.3823,0;1.45,9.4955,0;.7641,7.6113,0;2.095,8.7244,0;1.7553,7.7784,0;2.3969,7.0114,0;2.0534,6.0722,0;2.695,5.3052,0;.9678,3.1083,0;2.6037,-.4989,0;3.4748,.0023,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;;2.5967,2.5196,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;4.3477,1.5084,0;1.3077,4.0488,0;.8686,.5076,0;5.2163,2.0206,0;5.3388,4.437,0;4.5742,3.7925,0;3.6801,5.4773,0;-.0166,2.9325,0;-.5953,-1.6456,0;4.798,-.1827,0;3.9297,4.5571,0;2.3515,4.366,0;1.6123,2.3437,0;.1446,9.704,0;-.3735,8.297,0;1.6211,9.9653,0;.591,7.1422,0;2.5872,8.812,0;2.8894,7.0974,0;1.5609,5.9862,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;2.4257,2.9894,0;3.796,3.4064,0;1.7779,3.8788,0;.8375,4.2188,0;1.4777,4.519,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6611,4.0547,0;5.0166,4.8193,0;5.7211,4.7592,0;4.1919,3.4703,0;-1.0876,-1.7334,0;5.2808,-.3128,0;4.0997,5.0274,0;
Duplicates	ChEBI190265_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190265_s0.sdf