CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188001_t0 (102364)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey OAJVQGBCWPOQGC-LBOYIXSDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 10

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 3.31

logP 3.6569

PSA 94.83

MR 112.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -271.79963

PM7_Total_Energy_ev -4939.54876

PM7_Electronic_Energy_ev -47569.55106

PM7_Dipole_Debye 4.72049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev 0.398

PM7_COSMO_Area_square_ang 396.61

PM7_COSMO_Volue_cubic_ang 517.84

PM7_Electron_Affinity_ev -0.398

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 10.375

PM7_Global_Hardness_ev 5.1875

PM7_Global_Softness_ev 0.1927710843373494

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.296875

PM7_Electrophilicity_ev 2.211017855421687

OPENEYE_Name (4~{S})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-3,7-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]-3-oxo-pentanoic acid

SMILES C(=O)(CC(=O)O)C(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C

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

InChI 1/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,20+,22-,23-,24+/m0/s1

AuxInfo 1/1/N:22,20,21,5,3,6,4,8,7,9,10,23,24,13,16,15,11,12,1,17,2,14,18,19,28,25,29,26,27/E:(28,29)/F:22,20,21,5,3,6,4,8,7,9,10,23,24,13,16,15,11,12,1,17,2,14,18,19,28,25,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;s1s2;s1s15s22;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s29;/rC:4.8555,5.0105,0;4.5038,6.9793,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.6796,5.9949,0;4.0908,4.366,0;5.7959,4.6705,0;3.5633,7.3192,0;5.2684,7.6238,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;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;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;5.1718,6.0828,0;4.1874,5.907,0;3.7085,4.0437,0;5.1805,8.116,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI188001_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	OAJVQGBCWPOQGC-LBOYIXSDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	10
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	3.31
logP	3.6569
PSA	94.83
MR	112.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-271.79963
PM7_Total_Energy_ev	-4939.54876
PM7_Electronic_Energy_ev	-47569.55106
PM7_Dipole_Debye	4.72049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	0.398
PM7_COSMO_Area_square_ang	396.61
PM7_COSMO_Volue_cubic_ang	517.84
PM7_Electron_Affinity_ev	-0.398
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	10.375
PM7_Global_Hardness_ev	5.1875
PM7_Global_Softness_ev	0.1927710843373494
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.296875
PM7_Electrophilicity_ev	2.211017855421687
OPENEYE_Name	(4~{S})-4-[(3~{R},5~{S},7~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{R})-3,7-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]-3-oxo-pentanoic acid
SMILES	C(=O)(CC(=O)O)C(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](C(=O)CC(=O)O)C)C)O)C
InChI	1/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H38O5/c1-13(19(26)12-21(28)29)16-4-5-17-22-18(7-9-24(16,17)3)23(2)8-6-15(25)10-14(23)11-20(22)27/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,20+,22-,23-,24+/m0/s1
AuxInfo	1/1/N:22,20,21,5,3,6,4,8,7,9,10,23,24,13,16,15,11,12,1,17,2,14,18,19,28,25,29,26,27/E:(28,29)/F:22,20,21,5,3,6,4,8,7,9,10,23,24,13,16,15,11,12,1,17,2,14,18,19,28,25,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;s1s2;s1s15s22;d1;d2;s2;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s27;s28;s29;/rC:4.8555,5.0105,0;4.5038,6.9793,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6037,-.4989,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;3.4759,1.0071,0;5.2187,3.0279,0;;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;4.6796,5.9949,0;4.0908,4.366,0;5.7959,4.6705,0;3.5633,7.3192,0;5.2684,7.6238,0;-.5953,-1.6456,0;4.0711,-1.643,0;6.5915,1.5054,0;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;-.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;4.4764,1.0252,0;2.6027,1.0123,0;2.1698,.2505,0;3.4764,1.5071,0;5.5408,3.4103,0;-.4925,.0863,0;3.9673,.0885,0;.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;5.1718,6.0828,0;4.1874,5.907,0;3.7085,4.0437,0;5.1805,8.116,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI188001_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t0.sdf