CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186752 (101247)

Formula C₂₇H₄₄O₃

MW 416.64

InChIKey SNPWCSWYZDJTND-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.29

logP 6.4534

PSA 57.53

MR 125.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -196.2908

PM7_Total_Energy_ev -4798.5252

PM7_Electronic_Energy_ev -47300.79286

PM7_Dipole_Debye 4.11907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.054

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 443.03

PM7_COSMO_Volue_cubic_ang 565.82

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 10.054

PM7_Energy_Gap_ev 9.928

PM7_Global_Hardness_ev 4.964

PM7_Global_Softness_ev 0.20145044319097502

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.241

PM7_Electrophilicity_ev 2.60959911361805

OPENEYE_Name (~{E},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid

SMILES C(=C(C(=O)O)C)CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C

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

InChI 1/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/b18-7+/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1

AuxInfo 1/1/N:24,21,22,23,25,26,1,4,5,8,6,9,7,11,10,12,27,2,13,18,14,17,15,16,3,19,20,30,28,29/E:(29,30)/F:24,21,22,23,25,26,1,4,5,8,6,9,7,11,10,12,27,2,13,18,14,17,15,16,3,19,20,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s6;;s7;s9;;s4s12;s5;s6s14;s7s14;s8;s9s12;s11s13s16;s10s15s17;s2;s19;s20;;s1;s25;s17s24s26;d3;s3;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;8.0898,6.604,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.4414,4.6352,0;6.7364,4.3306,0;-.5953,-1.6456,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.8243,3.8384,0;-1.0876,-1.7334,0;

Duplicates ChEBI186752

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.sdf

Formula	C₂₇H₄₄O₃
MW	416.64
InChIKey	SNPWCSWYZDJTND-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.29
logP	6.4534
PSA	57.53
MR	125.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-196.2908
PM7_Total_Energy_ev	-4798.5252
PM7_Electronic_Energy_ev	-47300.79286
PM7_Dipole_Debye	4.11907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.054
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	443.03
PM7_COSMO_Volue_cubic_ang	565.82
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	10.054
PM7_Energy_Gap_ev	9.928
PM7_Global_Hardness_ev	4.964
PM7_Global_Softness_ev	0.20145044319097502
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.241
PM7_Electrophilicity_ev	2.60959911361805
OPENEYE_Name	(~{E},6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-hept-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CC/C=C(/C(=O)O)C)C)C)C
InChI	1/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/b18-7+/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
AuxInfo	1/1/N:24,21,22,23,25,26,1,4,5,8,6,9,7,11,10,12,27,2,13,18,14,17,15,16,3,19,20,30,28,29/E:(29,30)/F:24,21,22,23,25,26,1,4,5,8,6,9,7,11,10,12,27,2,13,18,14,17,15,16,3,19,20,30,29,28/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s6;;s7;s9;;s4s12;s5;s6s14;s7s14;s8;s9s12;s11s13s16;s10s15s17;s2;s19;s20;;s1;s25;s17s24s26;d3;s3;s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;s30;/rC:6.3847,6.2994,0;7.3251,5.9595,0;7.501,4.9751,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;8.0898,6.604,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.4414,4.6352,0;6.7364,4.3306,0;-.5953,-1.6456,0;6.2968,6.7916,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.9423,5.2726,0;5.2978,6.0373,0;5.1777,4.6282,0;4.5332,5.3928,0;3.7085,4.0437,0;6.8243,3.8384,0;-1.0876,-1.7334,0;
Duplicates	ChEBI186752
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186752.sdf