CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181120 (96799)

Formula C₂₅H₄₂O₄

MW 406.6

InChIKey GRQROVWZGGDYSW-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 -240.40913

PM7_Total_Energy_ev -4821.0961

PM7_Electronic_Energy_ev -47409.08542

PM7_Dipole_Debye 3.31712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.075

PM7_LUMO_Energy_ev 1.106

PM7_COSMO_Area_square_ang 419.38

PM7_COSMO_Volue_cubic_ang 536.37

PM7_Electron_Affinity_ev -1.106

PM7_Ionization_Energy_ev 10.075

PM7_Energy_Gap_ev 11.181

PM7_Global_Hardness_ev 5.5905

PM7_Global_Softness_ev 0.17887487702352203

PM7_Chemical_Potential_ev -4.4845

PM7_Electronigativity_ev 4.4845

PM7_Back_Donation_Energy_ev -1.397625

PM7_Electrophilicity_ev 1.7986530945353725

OPENEYE_Name methyl (4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},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]pentanoate

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

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

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

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

AuxInfo 1/0/N:21,19,20,22,24,4,2,23,5,3,7,6,8,9,25,12,15,14,10,11,16,1,13,17,18,27,28,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;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:2.1574,6.6598,0;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;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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 ChEBI181120

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.sdf

Formula	C₂₅H₄₂O₄
MW	406.6
InChIKey	GRQROVWZGGDYSW-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	-240.40913
PM7_Total_Energy_ev	-4821.0961
PM7_Electronic_Energy_ev	-47409.08542
PM7_Dipole_Debye	3.31712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.075
PM7_LUMO_Energy_ev	1.106
PM7_COSMO_Area_square_ang	419.38
PM7_COSMO_Volue_cubic_ang	536.37
PM7_Electron_Affinity_ev	-1.106
PM7_Ionization_Energy_ev	10.075
PM7_Energy_Gap_ev	11.181
PM7_Global_Hardness_ev	5.5905
PM7_Global_Softness_ev	0.17887487702352203
PM7_Chemical_Potential_ev	-4.4845
PM7_Electronigativity_ev	4.4845
PM7_Back_Donation_Energy_ev	-1.397625
PM7_Electrophilicity_ev	1.7986530945353725
OPENEYE_Name	methyl (4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},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]pentanoate
SMILES	C(=O)(CCC(C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C)C)OC
Canonical_SMILES	COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C
InChI	1/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3
InChI_3D	1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,23+,24+,25-/m1/s1
AuxInfo	1/0/N:21,19,20,22,24,4,2,23,5,3,7,6,8,9,25,12,15,14,10,11,16,1,13,17,18,27,28,26,29/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s3;s5;;;s2;s3;s8s9;s10s11;s4;s5s8;s9s13;s7s11s12;s6s10s14;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:2.1574,6.6598,0;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;4.8555,5.0105,0;.5285,7.2486,0;2.8019,5.8952,0;3.4464,5.1306,0;4.0908,4.366,0;2.4973,7.6003,0;-.5953,-1.6456,0;4.0711,-1.643,0;1.173,6.484,0;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;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;.1462,6.9264,0;.9108,7.5708,0;.2062,7.6309,0;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	ChEBI181120
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181120.sdf