CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186829 (101315)

Formula C₂₆H₄₄O₄

MW 420.63

InChIKey WSSHLCNFCRBCOA-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 9

Unbranched_Chain 4

Chiral_Centers 10

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 5.2581

PSA 77.76

MR 122.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -253.8554

PM7_Total_Energy_ev -4971.3832

PM7_Electronic_Energy_ev -50011.0066

PM7_Dipole_Debye 2.29031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.959

PM7_LUMO_Energy_ev 0.847

PM7_COSMO_Area_square_ang 429.47

PM7_COSMO_Volue_cubic_ang 558.21

PM7_Electron_Affinity_ev -0.847

PM7_Ionization_Energy_ev 9.959

PM7_Energy_Gap_ev 10.806

PM7_Global_Hardness_ev 5.403

PM7_Global_Softness_ev 0.18508236165093467

PM7_Chemical_Potential_ev -4.556

PM7_Electronigativity_ev 4.556

PM7_Back_Donation_Energy_ev -1.35075

PM7_Electrophilicity_ev 1.9208898759948176

OPENEYE_Name (6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]heptanoic acid

SMILES C(=O)(CCCCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)O

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

InChI 1/C26H44O4/c1-16(6-4-5-7-24(29)30)20-10-11-21-19-9-8-17-14-18(27)12-13-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H44O4/c1-16(6-4-5-7-24(29)30)20-10-11-21-19-9-8-17-14-18(27)12-13-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

AuxInfo 1/1/N:21,19,20,24,23,25,22,2,3,5,4,6,7,8,9,26,10,15,11,14,12,13,16,1,17,18,29,30,27,28/E:(29,30)/F:21,19,20,24,23,25,22,2,3,5,4,6,7,8,9,26,10,15,11,14,12,13,16,1,17,18,29,30,28,27/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s23;s24;s14s21s25;d1;s1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:7.9139,7.5884,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.1493,6.9439,0;6.3847,6.2994,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.8544,7.2485,0;7.7381,8.5728,0;-.5953,-1.6456,0;2.3515,4.366,0;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;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4716,6.5616,0;6.8271,7.3262,0;6.7069,5.9171,0;6.0625,6.6817,0;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;8.1204,8.8951,0;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI186829

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.sdf

Formula	C₂₆H₄₄O₄
MW	420.63
InChIKey	WSSHLCNFCRBCOA-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	9
Unbranched_Chain	4
Chiral_Centers	10
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	5.2581
PSA	77.76
MR	122.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-253.8554
PM7_Total_Energy_ev	-4971.3832
PM7_Electronic_Energy_ev	-50011.0066
PM7_Dipole_Debye	2.29031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.959
PM7_LUMO_Energy_ev	0.847
PM7_COSMO_Area_square_ang	429.47
PM7_COSMO_Volue_cubic_ang	558.21
PM7_Electron_Affinity_ev	-0.847
PM7_Ionization_Energy_ev	9.959
PM7_Energy_Gap_ev	10.806
PM7_Global_Hardness_ev	5.403
PM7_Global_Softness_ev	0.18508236165093467
PM7_Chemical_Potential_ev	-4.556
PM7_Electronigativity_ev	4.556
PM7_Back_Donation_Energy_ev	-1.35075
PM7_Electrophilicity_ev	1.9208898759948176
OPENEYE_Name	(6~{R})-6-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-dihydroxy-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]heptanoic acid
SMILES	C(=O)(CCCCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCCCC(=O)O)C)C)C
InChI	1/C26H44O4/c1-16(6-4-5-7-24(29)30)20-10-11-21-19-9-8-17-14-18(27)12-13-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H44O4/c1-16(6-4-5-7-24(29)30)20-10-11-21-19-9-8-17-14-18(27)12-13-25(17,2)22(19)15-23(28)26(20,21)3/h16-23,27-28H,4-15H2,1-3H3,(H,29,30)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1
AuxInfo	1/1/N:21,19,20,24,23,25,22,2,3,5,4,6,7,8,9,26,10,15,11,14,12,13,16,1,17,18,29,30,27,28/E:(29,30)/F:21,19,20,24,23,25,22,2,3,5,4,6,7,8,9,26,10,15,11,14,12,13,16,1,17,18,29,30,28,27/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;s1;s22;s23;s24;s14s21s25;d1;s1;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s29;s30;/rC:7.9139,7.5884,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;7.1493,6.9439,0;6.3847,6.2994,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;8.8544,7.2485,0;7.7381,8.5728,0;-.5953,-1.6456,0;2.3515,4.366,0;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;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;1.1888,-.8812,0;.5468,-.881,0;2.1045,2.4317,0;2.4257,2.9894,0;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;3.796,3.4064,0;.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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4716,6.5616,0;6.8271,7.3262,0;6.7069,5.9171,0;6.0625,6.6817,0;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;8.1204,8.8951,0;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI186829
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186829.sdf