CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183913 (98657)

Formula C₂₅H₄₂O₄

MW 406.6

InChIKey ZHUOOEGSSFNTNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.88

logP 4.5663

PSA 66.76

MR 116.922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.35985

PM7_Total_Energy_ev -4821.07929

PM7_Electronic_Energy_ev -47714.27678

PM7_Dipole_Debye 3.13144

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.988

PM7_LUMO_Energy_ev 1.151

PM7_COSMO_Area_square_ang 416.12

PM7_COSMO_Volue_cubic_ang 537.12

PM7_Electron_Affinity_ev -1.151

PM7_Ionization_Energy_ev 9.988

PM7_Energy_Gap_ev 11.139

PM7_Global_Hardness_ev 5.5695

PM7_Global_Softness_ev 0.17954933117874136

PM7_Chemical_Potential_ev -4.4185

PM7_Electronigativity_ev 4.4185

PM7_Back_Donation_Energy_ev -1.392375

PM7_Electrophilicity_ev 1.7526835667474638

OPENEYE_Name methyl (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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]pentanoate

SMILES C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)OC

Canonical_SMILES COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C

InChI 1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3

InChI_3D 1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1

AuxInfo 1/0/N:21,19,20,22,24,2,3,5,4,23,6,7,8,9,25,10,15,11,14,12,13,16,1,17,18,27,28,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;s1;s23;s14s21s24;d1;s15;s16;s1s22;s2;s2;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;s22;s23;s23;s24;s24;s25;s27;s28;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.0898,6.604,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;7.3251,5.9595,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;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;-1.0876,-1.7334,0;1.859,4.28,0;

Duplicates ChEBI183913

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.sdf

Formula	C₂₅H₄₂O₄
MW	406.6
InChIKey	ZHUOOEGSSFNTNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.88
logP	4.5663
PSA	66.76
MR	116.922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.35985
PM7_Total_Energy_ev	-4821.07929
PM7_Electronic_Energy_ev	-47714.27678
PM7_Dipole_Debye	3.13144
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.988
PM7_LUMO_Energy_ev	1.151
PM7_COSMO_Area_square_ang	416.12
PM7_COSMO_Volue_cubic_ang	537.12
PM7_Electron_Affinity_ev	-1.151
PM7_Ionization_Energy_ev	9.988
PM7_Energy_Gap_ev	11.139
PM7_Global_Hardness_ev	5.5695
PM7_Global_Softness_ev	0.17954933117874136
PM7_Chemical_Potential_ev	-4.4185
PM7_Electronigativity_ev	4.4185
PM7_Back_Donation_Energy_ev	-1.392375
PM7_Electrophilicity_ev	1.7526835667474638
OPENEYE_Name	methyl (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-3,12-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]pentanoate
SMILES	C(=O)(CCC(C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C)C)OC
Canonical_SMILES	COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
InChI_3D	1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1
AuxInfo	1/0/N:21,19,20,22,24,2,3,5,4,23,6,7,8,9,25,10,15,11,14,12,13,16,1,17,18,27,28,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;s6;;;s2s8;s3;s4s11;s9s11;s5;s6s8;s9;s7s10s13;s12s14s16;s17;s18;;;s1;s23;s14s21s24;d1;s15;s16;s1s22;s2;s2;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;s22;s23;s23;s24;s24;s25;s27;s28;/rC:6.3847,6.2994,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;2.5967,2.5196,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;8.0898,6.604,0;5.6201,5.6549,0;4.8555,5.0105,0;4.0908,4.366,0;6.2089,7.2839,0;-.5953,-1.6456,0;2.3515,4.366,0;7.3251,5.9595,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;2.1045,2.4317,0;2.4257,2.9894,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;-.4925,.0863,0;3.796,3.4064,0;.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;8.412,6.2217,0;7.7675,6.9863,0;8.4721,6.9262,0;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;-1.0876,-1.7334,0;1.859,4.28,0;
Duplicates	ChEBI183913
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183913.sdf