CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184857 (99547)

Formula C₂₄H₃₈O₅

MW 406.56

InChIKey WWDPYQCHZOEWDH-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 2

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 2.39

logP 3.6569

PSA 94.83

MR 112.801

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.07549

PM7_Total_Energy_ev -4939.60765

PM7_Electronic_Energy_ev -47405.64874

PM7_Dipole_Debye 2.61984

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.017

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 398.8

PM7_COSMO_Volue_cubic_ang 520.53

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 10.017

PM7_Energy_Gap_ev 10.797

PM7_Global_Hardness_ev 5.3985

PM7_Global_Softness_ev 0.1852366398073539

PM7_Chemical_Potential_ev -4.6185

PM7_Electronigativity_ev 4.6185

PM7_Back_Donation_Energy_ev -1.349625

PM7_Electrophilicity_ev 1.975598985829397

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

SMILES C1(=O)CCC2(C(C1)C(CC3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C

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]([C@H]2[C@]1(C)CCC(=O)C2)O)C

InChI 1/C24H38O5/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/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/f/h28H

InChI_3D 1S/C24H38O5/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/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1

AuxInfo 1/1/N:21,19,20,23,7,6,22,3,5,4,8,9,24,1,12,14,11,13,10,15,16,2,17,18,25,28,29,26,27/E:(28,29)/F:21,19,20,23,7,6,22,3,5,4,8,9,24,1,12,14,11,13,10,15,16,2,17,18,25,28,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;;s4;s6;s8s11;s9s12;s7;s8s10;s9;s5s10s13;s11s14s16;s17;s18;;s2;s22;s14s21s23;d1;d2;s2;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;s27;s28;s29;/rC:;6.3847,6.2994,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1669,1.76,0;5.5408,3.4103,0;2.2824,-.882,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;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 ChEBI184857

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.sdf

Formula	C₂₄H₃₈O₅
MW	406.56
InChIKey	WWDPYQCHZOEWDH-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	2
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	2.39
logP	3.6569
PSA	94.83
MR	112.801
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.07549
PM7_Total_Energy_ev	-4939.60765
PM7_Electronic_Energy_ev	-47405.64874
PM7_Dipole_Debye	2.61984
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.017
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	398.8
PM7_COSMO_Volue_cubic_ang	520.53
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	10.017
PM7_Energy_Gap_ev	10.797
PM7_Global_Hardness_ev	5.3985
PM7_Global_Softness_ev	0.1852366398073539
PM7_Chemical_Potential_ev	-4.6185
PM7_Electronigativity_ev	4.6185
PM7_Back_Donation_Energy_ev	-1.349625
PM7_Electrophilicity_ev	1.975598985829397
OPENEYE_Name	(4~{R})-4-[(5~{R},6~{R},8~{R},9~{S},10~{R},12~{S},13~{R},14~{S},17~{R})-6,12-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	C1(=O)CCC2(C(C1)C(CC3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C
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]([C@H]2[C@]1(C)CCC(=O)C2)O)C
InChI	1/C24H38O5/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/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/f/h28H
InChI_3D	1S/C24H38O5/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/h13,15-21,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1
AuxInfo	1/1/N:21,19,20,23,7,6,22,3,5,4,8,9,24,1,12,14,11,13,10,15,16,2,17,18,25,28,29,26,27/E:(28,29)/F:21,19,20,23,7,6,22,3,5,4,8,9,24,1,12,14,11,13,10,15,16,2,17,18,25,28,29,27,26/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s6;;;s4;s6;s8s11;s9s12;s7;s8s10;s9;s5s10s13;s11s14s16;s17;s18;;s2;s22;s14s21s23;d1;d2;s2;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;s27;s28;s29;/rC:;6.3847,6.2994,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;2.5967,2.5196,0;1.7371,0,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;5.2187,3.0279,0;2.6037,-.4989,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.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;1.3044,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1669,1.76,0;5.5408,3.4103,0;2.2824,-.882,0;3.796,3.4064,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;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	ChEBI184857
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184857.sdf