CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178019 (94215)

Formula C₂₅H₄₂O₅

MW 422.6

InChIKey NKSUISQSQREBOX-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 11

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 3.8388

PSA 97.99

MR 118.57

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.03327

PM7_Total_Energy_ev -5116.74459

PM7_Electronic_Energy_ev -49982.01519

PM7_Dipole_Debye 5.64635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.104

PM7_LUMO_Energy_ev 0.898

PM7_COSMO_Area_square_ang 426.92

PM7_COSMO_Volue_cubic_ang 547.91

PM7_Electron_Affinity_ev -0.898

PM7_Ionization_Energy_ev 10.104

PM7_Energy_Gap_ev 11.002

PM7_Global_Hardness_ev 5.501

PM7_Global_Softness_ev 0.18178512997636792

PM7_Chemical_Potential_ev -4.603

PM7_Electronigativity_ev 4.603

PM7_Back_Donation_Energy_ev -1.37525

PM7_Electrophilicity_ev 1.9257961279767315

OPENEYE_Name (5~{R})-5-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3,7,16-trihydroxy-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]hexanoic acid

SMILES C(=O)(CCCC(C1C(CC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)O

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

InChI 1/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/f/h29H

InChI_3D 1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,23+,24+,25+/m1/s1

AuxInfo 1/1/N:21,19,20,23,24,22,3,2,5,4,6,7,8,25,10,14,9,11,15,16,1,12,13,17,18,28,29,30,26,27/E:(29,30)/F:21,19,20,23,24,22,3,2,5,4,6,7,8,25,10,14,9,11,15,16,1,12,13,17,18,28,29,30,27,26/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s6s7;s8;s9s11;;s3s6;s7s12;s8s13;s5s9s10;s4s11s13;s17;s18;;s1;s22;s23;s13s21s24;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;/rC:1.5129,7.4244,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.8528,8.3649,0;.5285,7.2486,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.2062,7.6309,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;

Duplicates ChEBI178019

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.sdf

Formula	C₂₅H₄₂O₅
MW	422.6
InChIKey	NKSUISQSQREBOX-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	11
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	3.8388
PSA	97.99
MR	118.57
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.03327
PM7_Total_Energy_ev	-5116.74459
PM7_Electronic_Energy_ev	-49982.01519
PM7_Dipole_Debye	5.64635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.104
PM7_LUMO_Energy_ev	0.898
PM7_COSMO_Area_square_ang	426.92
PM7_COSMO_Volue_cubic_ang	547.91
PM7_Electron_Affinity_ev	-0.898
PM7_Ionization_Energy_ev	10.104
PM7_Energy_Gap_ev	11.002
PM7_Global_Hardness_ev	5.501
PM7_Global_Softness_ev	0.18178512997636792
PM7_Chemical_Potential_ev	-4.603
PM7_Electronigativity_ev	4.603
PM7_Back_Donation_Energy_ev	-1.37525
PM7_Electrophilicity_ev	1.9257961279767315
OPENEYE_Name	(5~{R})-5-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},16~{R},17~{R})-3,7,16-trihydroxy-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]hexanoic acid
SMILES	C(=O)(CCCC(C1C(CC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](CCCC(=O)O)C)O)C)O)C
InChI	1/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/f/h29H
InChI_3D	1S/C25H42O5/c1-14(5-4-6-21(29)30)23-20(28)13-18-22-17(8-10-25(18,23)3)24(2)9-7-16(26)11-15(24)12-19(22)27/h14-20,22-23,26-28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16-,17+,18+,19-,20-,22-,23+,24+,25+/m1/s1
AuxInfo	1/1/N:21,19,20,23,24,22,3,2,5,4,6,7,8,25,10,14,9,11,15,16,1,12,13,17,18,28,29,30,26,27/E:(29,30)/F:21,19,20,23,24,22,3,2,5,4,6,7,8,25,10,14,9,11,15,16,1,12,13,17,18,28,29,30,27,26/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;;s2;s6s7;s8;s9s11;;s3s6;s7s12;s8s13;s5s9s10;s4s11s13;s17;s18;;s1;s22;s23;s13s21s24;d1;s1;s14;s15;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;/rC:1.5129,7.4244,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;6.0915,1.5061,0;2.6012,1.5123,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;6.0928,2.5162,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;4.8555,5.0105,0;2.1574,6.6598,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.8528,8.3649,0;.5285,7.2486,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.6986,4.158,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;6.0908,1.0061,0;2.6027,1.0123,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;6.585,2.428,0;.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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;2.5397,6.9821,0;1.7751,6.3376,0;3.1842,6.2175,0;2.4196,5.573,0;3.8287,5.4528,0;3.0641,4.8083,0;3.7085,4.0437,0;.2062,7.6309,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;7.1914,4.2426,0;
Duplicates	ChEBI178019
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178019.sdf