CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183590 (98394)

Formula C₂₄H₃₆O₅

MW 404.55

InChIKey IVUZTHWHICWXQP-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 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.8651

PSA 91.67

MR 111.84

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.8616

PM7_Total_Energy_ev -4912.58118

PM7_Electronic_Energy_ev -46275.26096

PM7_Dipole_Debye 2.70067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.971

PM7_LUMO_Energy_ev 0.386

PM7_COSMO_Area_square_ang 397.23

PM7_COSMO_Volue_cubic_ang 513.39

PM7_Electron_Affinity_ev -0.386

PM7_Ionization_Energy_ev 9.971

PM7_Energy_Gap_ev 10.357

PM7_Global_Hardness_ev 5.1785

PM7_Global_Softness_ev 0.19310611180843873

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -1.294625

PM7_Electrophilicity_ev 2.217636019117505

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

SMILES C1(=O)CC2CC(CC(=O)C2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O

Canonical_SMILES O[C@H]1C[C@H]2CC(=O)[C@@H]3[C@@H]([C@]2(C(=O)C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCC(=O)O)C)C

InChI 1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1

AuxInfo 1/1/N:21,20,19,23,8,6,22,7,9,10,4,5,24,12,16,15,14,13,1,2,3,11,18,17,29,25,26,27,28/E:(28,29)/F:21,20,19,23,8,6,22,7,9,10,4,5,24,12,16,15,14,13,1,2,3,11,18,17,29,25,26,28,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;s6;s7;;s1;s4s10;s7s11;s6s11;s8;s5s10;s2s12s13;s9s14s15;s17;s18;;s3;s22;s15s21s23;d1;d2;d3;s3;s16;s4;s4;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;s28;s29;/rC:3.4748,.0023,0;.8679,1.5135,0;2.1574,6.6598,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;3.4759,1.0071,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;.8679,2.5135,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;1.3044,.2505,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;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;.8507,6.8663,0;-1.0876,-1.7334,0;

Duplicates ChEBI183590

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.sdf

Formula	C₂₄H₃₆O₅
MW	404.55
InChIKey	IVUZTHWHICWXQP-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	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.8651
PSA	91.67
MR	111.84
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.8616
PM7_Total_Energy_ev	-4912.58118
PM7_Electronic_Energy_ev	-46275.26096
PM7_Dipole_Debye	2.70067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.971
PM7_LUMO_Energy_ev	0.386
PM7_COSMO_Area_square_ang	397.23
PM7_COSMO_Volue_cubic_ang	513.39
PM7_Electron_Affinity_ev	-0.386
PM7_Ionization_Energy_ev	9.971
PM7_Energy_Gap_ev	10.357
PM7_Global_Hardness_ev	5.1785
PM7_Global_Softness_ev	0.19310611180843873
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-1.294625
PM7_Electrophilicity_ev	2.217636019117505
OPENEYE_Name	(4~{R})-4-[(3~{S},5~{S},8~{S},9~{S},10~{S},13~{R},14~{S},17~{R})-3-hydroxy-10,13-dimethyl-1,7-dioxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-2~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CC2CC(CC(=O)C2(C3C1C4CCC(C4(CC3)C)C(C)CCC(=O)O)C)O
Canonical_SMILES	O[C@H]1C[C@H]2CC(=O)[C@@H]3[C@@H]([C@]2(C(=O)C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCC(=O)O)C)C
InChI	1/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-18,22,25H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,22+,23-,24+/m1/s1
AuxInfo	1/1/N:21,20,19,23,8,6,22,7,9,10,4,5,24,12,16,15,14,13,1,2,3,11,18,17,29,25,26,27,28/E:(28,29)/F:21,20,19,23,8,6,22,7,9,10,4,5,24,12,16,15,14,13,1,2,3,11,18,17,29,25,26,28,27/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;;s6;s7;;s1;s4s10;s7s11;s6s11;s8;s5s10;s2s12s13;s9s14s15;s17;s18;;s3;s22;s15s21s23;d1;d2;d3;s3;s16;s4;s4;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;s28;s29;/rC:3.4748,.0023,0;.8679,1.5135,0;2.1574,6.6598,0;2.6037,-.4989,0;0,1.0056,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,-.4977,0;3.4759,1.0071,0;1.7371,0,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;1.7356,2.7556,0;5.2163,2.0206,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;4.3402,-.4988,0;.8679,2.5135,0;2.4973,7.6003,0;1.173,6.484,0;-.5953,-1.6456,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5055,0;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;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;3.4764,1.5071,0;1.3044,.2505,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2356,2.7557,0;1.2356,2.7555,0;1.7355,3.2556,0;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;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;.8507,6.8663,0;-1.0876,-1.7334,0;
Duplicates	ChEBI183590
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183590.sdf