CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181333 (96925)

Formula C₂₅H₃₈O₄

MW 402.57

InChIKey DSADZYPPAGRNLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.9827

PSA 60.44

MR 114.998

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -219.63761

PM7_Total_Energy_ev -4766.91304

PM7_Electronic_Energy_ev -45344.5443

PM7_Dipole_Debye 4.66919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.892

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 411.3

PM7_COSMO_Volue_cubic_ang 524.41

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 9.892

PM7_Energy_Gap_ev 10.359

PM7_Global_Hardness_ev 5.1795

PM7_Global_Softness_ev 0.19306882903755188

PM7_Chemical_Potential_ev -4.7125

PM7_Electronigativity_ev 4.7125

PM7_Back_Donation_Energy_ev -1.294875

PM7_Electrophilicity_ev 2.1438030939279855

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

SMILES C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C)CCC(=O)OC)C)C

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

InChI 1/C25H38O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-21H,5-14H2,1-4H3

InChI_3D 1S/C25H38O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,24-,25-/m1/s1

AuxInfo 1/0/N:21,20,19,22,24,10,8,23,4,9,7,11,5,6,25,1,13,16,14,15,12,2,3,18,17,26,27,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;;s8;s9;s2s5;s6;s8s13;s9s13;s10;s7s12s15;s11s14s16;s17;s18;;;s3;s23;s16s21s24;d1;d2;d3;s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;2.6037,-.4989,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;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;2.6036,-1.4989,0;2.4973,7.6003,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;5.1777,4.6282,0;5.2378,5.3327,0;.9108,7.5708,0;.1462,6.9264,0;.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;

Duplicates ChEBI181333

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.sdf

Formula	C₂₅H₃₈O₄
MW	402.57
InChIKey	DSADZYPPAGRNLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.9827
PSA	60.44
MR	114.998
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-219.63761
PM7_Total_Energy_ev	-4766.91304
PM7_Electronic_Energy_ev	-45344.5443
PM7_Dipole_Debye	4.66919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.892
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	411.3
PM7_COSMO_Volue_cubic_ang	524.41
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	9.892
PM7_Energy_Gap_ev	10.359
PM7_Global_Hardness_ev	5.1795
PM7_Global_Softness_ev	0.19306882903755188
PM7_Chemical_Potential_ev	-4.7125
PM7_Electronigativity_ev	4.7125
PM7_Back_Donation_Energy_ev	-1.294875
PM7_Electrophilicity_ev	2.1438030939279855
OPENEYE_Name	methyl (4~{R})-4-[(5~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-3,6-dioxo-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILES	C1(=O)CCC2(C(C1)C(=O)CC3C2CCC4(C3CCC4C(C)CCC(=O)OC)C)C
Canonical_SMILES	COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@H]2[C@]1(C)CCC(=O)C2)C
InChI	1/C25H38O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-21H,5-14H2,1-4H3
InChI_3D	1S/C25H38O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h15,17-21H,5-14H2,1-4H3/t15-,17+,18-,19+,20+,21+,24-,25-/m1/s1
AuxInfo	1/0/N:21,20,19,22,24,10,8,23,4,9,7,11,5,6,25,1,13,16,14,15,12,2,3,18,17,26,27,28,29/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s4;;;s8;s9;s2s5;s6;s8s13;s9s13;s10;s7s12s15;s11s14s16;s17;s18;;;s3;s23;s16s21s24;d1;d2;d3;s3s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;/rC:;2.6037,-.4989,0;2.1574,6.6598,0;0,1.0056,0;.8679,-.4977,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;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;2.6036,-1.4989,0;2.4973,7.6003,0;1.173,6.484,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;3.9673,.0885,0;3.6452,-.4678,0;.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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;5.1777,4.6282,0;5.2378,5.3327,0;.9108,7.5708,0;.1462,6.9264,0;.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;
Duplicates	ChEBI181333
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181333.sdf