CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188001_t1 (102365)

Formula C₂₄H₃₇O₅

MW 405.55

InChIKey DMSNDQYRTLYOQJ-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 1

Chiral_Centers 10

ONatoms 5

HB_Donor 4

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 4.27

logP 4.1396

PSA 97.99

MR 113.699

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -305.16295

PM7_Total_Energy_ev -4927.53405

PM7_Electronic_Energy_ev -46836.06234

PM7_Dipole_Debye 32.11407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.926

PM7_LUMO_Energy_ev 4.33

PM7_COSMO_Area_square_ang 395.4

PM7_COSMO_Volue_cubic_ang 511.71

PM7_Electron_Affinity_ev -4.33

PM7_Ionization_Energy_ev 4.926

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -0.298

PM7_Electronigativity_ev 0.298

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 0.009594209161624892

OPENEYE_Name (~{Z},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-hydroxy-pent-2-enoate

SMILES C(=CC(=O)[O-])(C(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)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]1CC[C@@H]2[C@@H](/C(=C/C(=O)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/h12-18,20,22,25-27H,4-11H2,1-3H3,(H,28,29)/p-1/fC24H37O5/q-1

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/h12-18,20,22,25-27H,4-11H2,1-3H3,(H,28,29)/b19-12-/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;w1s2;s1s15s22;s1;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;s24;s25;s28;s29;/rC:4.8555,5.0105,0;5.4442,6.6394,0;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;6.3847,6.2994,0;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;4.2094,6.1648,0;3.7085,4.0437,0;6.1782,4.9928,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;

Duplicates ChEBI188001_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.sdf

Formula	C₂₄H₃₇O₅
MW	405.55
InChIKey	DMSNDQYRTLYOQJ-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	1
Chiral_Centers	10
ONatoms	5
HB_Donor	4
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	4.27
logP	4.1396
PSA	97.99
MR	113.699
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-305.16295
PM7_Total_Energy_ev	-4927.53405
PM7_Electronic_Energy_ev	-46836.06234
PM7_Dipole_Debye	32.11407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.926
PM7_LUMO_Energy_ev	4.33
PM7_COSMO_Area_square_ang	395.4
PM7_COSMO_Volue_cubic_ang	511.71
PM7_Electron_Affinity_ev	-4.33
PM7_Ionization_Energy_ev	4.926
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-0.298
PM7_Electronigativity_ev	0.298
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	0.009594209161624892
OPENEYE_Name	(~{Z},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-hydroxy-pent-2-enoate
SMILES	C(=CC(=O)[O-])(C(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)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]1CC[C@@H]2[C@@H](/C(=C/C(=O)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/h12-18,20,22,25-27H,4-11H2,1-3H3,(H,28,29)/p-1/fC24H37O5/q-1
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/h12-18,20,22,25-27H,4-11H2,1-3H3,(H,28,29)/b19-12-/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:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s4;s6;;;s3;s4;s9s10;s11s12;s5;s6s9;s10s14;s8s12s13;s7s11s15;s18;s19;;w1s2;s1s15s22;s1;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;s24;s25;s28;s29;/rC:4.8555,5.0105,0;5.4442,6.6394,0;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;6.3847,6.2994,0;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;4.2094,6.1648,0;3.7085,4.0437,0;6.1782,4.9928,0;-1.0876,-1.7334,0;4.5634,-1.7305,0;
Duplicates	ChEBI188001_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188001_t1.sdf