CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186631 (101143)

Formula C₂₄H₃₆O₅

MW 404.55

InChIKey NPSKJGGJEGVABO-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 3.577

PSA 94.83

MR 112.327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.10292

PM7_Total_Energy_ev -4912.01628

PM7_Electronic_Energy_ev -46220.51112

PM7_Dipole_Debye 3.34829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.902

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 396.11

PM7_COSMO_Volue_cubic_ang 513.83

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 9.902

PM7_Energy_Gap_ev 9.626

PM7_Global_Hardness_ev 4.813

PM7_Global_Softness_ev 0.2077706212341575

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.20325

PM7_Electrophilicity_ev 2.6904135674215666

OPENEYE_Name (4~{R})-4-[(6~{R},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-6,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid

SMILES C1=C2C(CC3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCC(=O)O)O

Canonical_SMILES OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C

InChI 1/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,20-,21+,23-,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,8,7,22,5,6,1,9,10,24,3,13,15,12,14,2,11,16,4,17,18,25,28,29,26,27/E:(28,29)/F:21,19,20,23,8,7,22,5,6,1,9,10,24,3,13,15,12,14,2,11,16,4,17,18,25,28,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s7;s9s12;s10s13;s8;s10;s2s6s14;s12s15s16;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s11;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;3.7278,-1.8401,0;2.3515,4.366,0;.8677,-.9977,0;-.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.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;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;6.5912,7.6061,0;3.5565,-2.3099,0;1.859,4.28,0;

Duplicates ChEBI186631

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.sdf

Formula	C₂₄H₃₆O₅
MW	404.55
InChIKey	NPSKJGGJEGVABO-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	3.577
PSA	94.83
MR	112.327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.10292
PM7_Total_Energy_ev	-4912.01628
PM7_Electronic_Energy_ev	-46220.51112
PM7_Dipole_Debye	3.34829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.902
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	396.11
PM7_COSMO_Volue_cubic_ang	513.83
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	9.902
PM7_Energy_Gap_ev	9.626
PM7_Global_Hardness_ev	4.813
PM7_Global_Softness_ev	0.2077706212341575
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.20325
PM7_Electrophilicity_ev	2.6904135674215666
OPENEYE_Name	(4~{R})-4-[(6~{R},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-6,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1=C2C(CC3C4CCC(C4(C(CC3C2(CCC1=O)C)O)C)C(C)CCC(=O)O)O
Canonical_SMILES	OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C
InChI	1/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H36O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h10,13,15-18,20-21,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,20-,21+,23-,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,8,7,22,5,6,1,9,10,24,3,13,15,12,14,2,11,16,4,17,18,25,28,29,26,27/E:(28,29)/F:21,19,20,23,8,7,22,5,6,1,9,10,24,3,13,15,12,14,2,11,16,4,17,18,25,28,29,27,26/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s7;s9s12;s10s13;s8;s10;s2s6s14;s12s15s16;s17;s18;;s4;s22;s15s21s23;d3;d4;s4;s11;s16;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s27;s28;s29;/rC:.8679,-.4977,0;1.7371,0,0;;6.3847,6.2994,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;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;5.6201,5.655,0;4.8555,5.0105,0;4.0908,4.366,0;-.8653,-.5013,0;7.3251,5.9595,0;6.2089,7.2839,0;3.7278,-1.8401,0;2.3515,4.366,0;.8677,-.9977,0;-.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;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;1.1176,.074,0;.6196,.9412,0;.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;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;6.5912,7.6061,0;3.5565,-2.3099,0;1.859,4.28,0;
Duplicates	ChEBI186631
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186631.sdf