CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31894 (9874)

Formula C₂₅H₃₂O₄

MW 396.53

InChIKey ICNIVTHKZKRHPD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.09

logP 5.2658

PSA 56.51

MR 112.109

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.56368

PM7_Total_Energy_ev -4684.35745

PM7_Electronic_Energy_ev -43320.7355

PM7_Dipole_Debye 6.38578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 389.63

PM7_COSMO_Volue_cubic_ang 500.43

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 9.311

PM7_Global_Hardness_ev 4.6555

PM7_Global_Softness_ev 0.214799699280421

PM7_Chemical_Potential_ev -4.6315

PM7_Electronigativity_ev 4.6315

PM7_Back_Donation_Energy_ev -1.163875

PM7_Electrophilicity_ev 2.3038118623133927

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

SMILES c1cc(oc1)CCC(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC54)C

Canonical_SMILES O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccco1

InChI 1/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3

InChI_3D 1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1

AuxInfo 1/0/N:23,1,2,9,10,24,11,12,13,15,25,14,16,3,5,6,7,4,17,19,18,20,21,8,22,26,27,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;s7;s9;s10;;;s13;s14;s6s12;s11;s14s17s18;s13s18;s15;s16s20s21;s22;s4;s8s24;d7;d8;s3s4;s8s21;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.0413,-1.5724,0;9.0402,-1.5419,0;10.5733,-.7251,0;4.1678,1.8749,0;8.5099,-2.3896,0;10.1004,.1624,0;7.5054,-2.3569,0;9.0956,.2026,0;4.489,-2.26,0;7.0968,.2777,0;4.0129,-1.3692,0;6.0852,.3099,0;8.5685,-.6537,0;7.032,-1.4706,0;7.5665,-.6134,0;6.0269,-1.4381,0;4.5437,-.5066,0;5.5509,-.5473,0;5.0195,-1.3944,0;2.2648,1.2595,0;3.2163,1.5672,0;11.5726,-.7606,0;4.377,2.8527,0;.5008,1.5426,0;4.91,1.2047,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;10.2765,-2.0136,0;8.4066,-2.8789,0;8.9736,-2.5767,0;10.5761,.3164,0;10.0324,.6578,0;7.0302,-2.5124,0;7.5761,-2.8519,0;9.2002,.6916,0;8.6315,.3886,0;4.048,-2.4957,0;4.7246,-2.701,0;7.5726,.4315,0;7.0268,.7728,0;3.6396,-1.0366,0;3.62,-1.6785,0;6.188,.7993,0;5.6213,.4964,0;9.0682,-.6696,0;6.7965,-1.0295,0;7.8002,-1.0554,0;6.1405,-1.925,0;4.0796,-.3205,0;4.5959,-1.1288,0;5.4431,-1.6601,0;4.7538,-1.818,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;

Duplicates ChEBI31894

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.sdf

Formula	C₂₅H₃₂O₄
MW	396.53
InChIKey	ICNIVTHKZKRHPD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.09
logP	5.2658
PSA	56.51
MR	112.109
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.56368
PM7_Total_Energy_ev	-4684.35745
PM7_Electronic_Energy_ev	-43320.7355
PM7_Dipole_Debye	6.38578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	389.63
PM7_COSMO_Volue_cubic_ang	500.43
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	9.311
PM7_Global_Hardness_ev	4.6555
PM7_Global_Softness_ev	0.214799699280421
PM7_Chemical_Potential_ev	-4.6315
PM7_Electronigativity_ev	4.6315
PM7_Back_Donation_Energy_ev	-1.163875
PM7_Electrophilicity_ev	2.3038118623133927
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] 3-(2-furyl)propanoate
SMILES	c1cc(oc1)CCC(=O)OC2CCC3C2(CCC4C3CCC5=CC(=O)CCC54)C
Canonical_SMILES	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)CCc1ccco1
InChI	1/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3
InChI_3D	1S/C25H32O4/c1-25-13-12-20-19-8-5-17(26)15-16(19)4-7-21(20)22(25)9-10-23(25)29-24(27)11-6-18-3-2-14-28-18/h2-3,14-15,19-23H,4-13H2,1H3/t19-,20+,21+,22-,23-,25-/m0/s1
AuxInfo	1/0/N:23,1,2,9,10,24,11,12,13,15,25,14,16,3,5,6,7,4,17,19,18,20,21,8,22,26,27,28,29/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;s7;s9;s10;;;s13;s14;s6s12;s11;s14s17s18;s13s18;s15;s16s20s21;s22;s4;s8s24;d7;d8;s3s4;s8s21;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s23;s23;s23;s24;s24;s25;s25;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;10.0413,-1.5724,0;9.0402,-1.5419,0;10.5733,-.7251,0;4.1678,1.8749,0;8.5099,-2.3896,0;10.1004,.1624,0;7.5054,-2.3569,0;9.0956,.2026,0;4.489,-2.26,0;7.0968,.2777,0;4.0129,-1.3692,0;6.0852,.3099,0;8.5685,-.6537,0;7.032,-1.4706,0;7.5665,-.6134,0;6.0269,-1.4381,0;4.5437,-.5066,0;5.5509,-.5473,0;5.0195,-1.3944,0;2.2648,1.2595,0;3.2163,1.5672,0;11.5726,-.7606,0;4.377,2.8527,0;.5008,1.5426,0;4.91,1.2047,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;10.2765,-2.0136,0;8.4066,-2.8789,0;8.9736,-2.5767,0;10.5761,.3164,0;10.0324,.6578,0;7.0302,-2.5124,0;7.5761,-2.8519,0;9.2002,.6916,0;8.6315,.3886,0;4.048,-2.4957,0;4.7246,-2.701,0;7.5726,.4315,0;7.0268,.7728,0;3.6396,-1.0366,0;3.62,-1.6785,0;6.188,.7993,0;5.6213,.4964,0;9.0682,-.6696,0;6.7965,-1.0295,0;7.8002,-1.0554,0;6.1405,-1.925,0;4.0796,-.3205,0;4.5959,-1.1288,0;5.4431,-1.6601,0;4.7538,-1.818,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;
Duplicates	ChEBI31894
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31894.sdf