CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI11901 (4823)

Formula C₂₄H₃₇O₅

MW 405.55

InChIKey MIHNUBCEFJLAGN-AZAHZWQNNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 3.6569

PSA 94.83

MR 112.801

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.33944

PM7_Total_Energy_ev -4927.46097

PM7_Electronic_Energy_ev -47310.06529

PM7_Dipole_Debye 31.47359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.387

PM7_LUMO_Energy_ev 3.071

PM7_COSMO_Area_square_ang 393.8

PM7_COSMO_Volue_cubic_ang 517.08

PM7_Electron_Affinity_ev -3.071

PM7_Ionization_Energy_ev 4.387

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -0.658

PM7_Electronigativity_ev 0.658

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 0.058053633681952266

OPENEYE_Name (4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

SMILES C1(=O)CC2C(C3C1(C(CC3)C(C)CCC(=O)[O-])C)C(CC4C2(CCC(C4)O)C)O

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

InChI 1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/fC24H37O5/q-1

InChI_3D 1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1

AuxInfo 1/1/N:21,20,19,23,5,4,22,6,7,8,9,3,24,12,15,14,11,10,16,1,2,13,18,17,28,29,26,25,27/E:(28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;;s3;s4;s8s9;s10s11;s5;s6s8;s9s13;s1s11s14;s7s10s12;s17;s18;;s2;s22;s14s21s23;s2;d1;d2;s15;s16;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;s28;s29;/rC:3.4743,3.0237,0;2.1574,6.6598,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;3.4755,4.0237,0;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI11901;ChEBI137886

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.sdf

Formula	C₂₄H₃₇O₅
MW	405.55
InChIKey	MIHNUBCEFJLAGN-AZAHZWQNNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	3.6569
PSA	94.83
MR	112.801
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.33944
PM7_Total_Energy_ev	-4927.46097
PM7_Electronic_Energy_ev	-47310.06529
PM7_Dipole_Debye	31.47359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.387
PM7_LUMO_Energy_ev	3.071
PM7_COSMO_Area_square_ang	393.8
PM7_COSMO_Volue_cubic_ang	517.08
PM7_Electron_Affinity_ev	-3.071
PM7_Ionization_Energy_ev	4.387
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-0.658
PM7_Electronigativity_ev	0.658
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	0.058053633681952266
OPENEYE_Name	(4~{R})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=O)CC2C(C3C1(C(CC3)C(C)CCC(=O)[O-])C)C(CC4C2(CCC(C4)O)C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C
InChI	1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/fC24H37O5/q-1
InChI_3D	1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
AuxInfo	1/1/N:21,20,19,23,5,4,22,6,7,8,9,3,24,12,15,14,11,10,16,1,2,13,18,17,28,29,26,25,27/E:(28,29)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;;s6;;;s3;s4;s8s9;s10s11;s5;s6s8;s9s13;s1s11s14;s7s10s12;s17;s18;;s2;s22;s14s21s23;s2;d1;d2;s15;s16;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;s28;s29;/rC:3.4743,3.0237,0;2.1574,6.6598,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;.8686,.5076,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;1.173,6.484,0;3.4755,4.0237,0;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;2.1045,2.4317,0;2.4257,2.9894,0;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;2.9249,-.8821,0;2.2824,-.882,0;2.6027,1.0123,0;4.4764,1.0252,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;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;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI11901;ChEBI137886
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/ChEBI11901.sdf