CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179144 (95190)

Formula C₂₅H₄₀O₄

MW 404.59

InChIKey XHRLTYUHWGHDCJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 4.7745

PSA 63.6

MR 115.96

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.79274

PM7_Total_Energy_ev -4793.98989

PM7_Electronic_Energy_ev -46502.74416

PM7_Dipole_Debye 1.23593

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 414.33

PM7_COSMO_Volue_cubic_ang 531.02

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 10.745

PM7_Global_Hardness_ev 5.3725

PM7_Global_Softness_ev 0.18613308515588645

PM7_Chemical_Potential_ev -4.6385

PM7_Electronigativity_ev 4.6385

PM7_Back_Donation_Energy_ev -1.343125

PM7_Electrophilicity_ev 2.0023901582131223

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

SMILES C1(=O)CCC2(C(C1)CC(C3C2CCC4(C3CCC4C(C)CCC(=O)OC)C)O)C

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)CCC(=O)C2)C

InChI 1/C25H40O4/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/h15-16,18-21,23,27H,5-14H2,1-4H3

InChI_3D 1S/C25H40O4/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/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1

AuxInfo 1/0/N:21,19,20,22,24,8,6,23,3,7,5,9,4,10,25,11,1,15,12,13,16,2,14,17,18,26,28,27,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;;s6;s7;;s4s10;s6;s7;s12s13;s8;s10s14;s5s11s13;s9s12s15;s17;s18;;;s2;s23;s15s21s24;d1;d2;s16;s2s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;-.8653,-.5013,0;2.4973,7.6003,0;4.0711,-1.643,0;1.173,6.484,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;.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;4.5634,-1.7305,0;

Duplicates ChEBI179144

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.sdf

Formula	C₂₅H₄₀O₄
MW	404.59
InChIKey	XHRLTYUHWGHDCJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	4.7745
PSA	63.6
MR	115.96
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.79274
PM7_Total_Energy_ev	-4793.98989
PM7_Electronic_Energy_ev	-46502.74416
PM7_Dipole_Debye	1.23593
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	414.33
PM7_COSMO_Volue_cubic_ang	531.02
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	10.745
PM7_Global_Hardness_ev	5.3725
PM7_Global_Softness_ev	0.18613308515588645
PM7_Chemical_Potential_ev	-4.6385
PM7_Electronigativity_ev	4.6385
PM7_Back_Donation_Energy_ev	-1.343125
PM7_Electrophilicity_ev	2.0023901582131223
OPENEYE_Name	methyl (4~{R})-4-[(5~{R},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=O)CCC2(C(C1)CC(C3C2CCC4(C3CCC4C(C)CCC(=O)OC)C)O)C
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)CCC(=O)C2)C
InChI	1/C25H40O4/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/h15-16,18-21,23,27H,5-14H2,1-4H3
InChI_3D	1S/C25H40O4/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/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16+,18-,19+,20+,21+,23+,24+,25-/m1/s1
AuxInfo	1/0/N:21,19,20,22,24,8,6,23,3,7,5,9,4,10,25,11,1,15,12,13,16,2,14,17,18,26,28,27,29/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;;s6;s7;;s4s10;s6;s7;s12s13;s8;s10s14;s5s11s13;s9s12s15;s17;s18;;;s2;s23;s15s21s24;d1;d2;s16;s2s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;/rC:;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6037,-.4989,0;1.7371,0,0;4.3477,1.5084,0;2.6012,1.5123,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;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;-.8653,-.5013,0;2.4973,7.6003,0;4.0711,-1.643,0;1.173,6.484,0;-.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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.9249,-.8821,0;2.2824,-.882,0;1.3044,.2505,0;4.4764,1.0252,0;2.1669,1.76,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;.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;4.5634,-1.7305,0;
Duplicates	ChEBI179144
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179144.sdf