CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31560 (9551)

Formula C₂₄H₃₂O₄

MW 384.51

InChIKey JQIYNMYZKRGDFK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 5

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 1

XLogP3 0

XLogP 5.25

logP 5.1799

PSA 52.6

MR 109.854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.80947

PM7_Total_Energy_ev -4562.71645

PM7_Electronic_Energy_ev -39922.65571

PM7_Dipole_Debye 1.09747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.069

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 410.08

PM7_COSMO_Volue_cubic_ang 481.18

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 9.069

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -4.427

PM7_Electronigativity_ev 4.427

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.110978996122361

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CC)C)OC(=O)CC

Canonical_SMILES CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C

InChI 1/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3

InChI_3D 1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1

AuxInfo 1/0/N:21,22,20,23,24,9,2,10,1,12,13,11,14,3,5,6,4,15,16,17,18,7,8,19,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;;s7s21;s8s22;d7;d8;s6s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-2.5944,-2.5038,0;3.1418,6.8357,0;-1.7291,-2.0025,0;3.7863,6.071,0;.0029,-2,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;4.1686,6.3933,0;3.404,5.7488,0;

Duplicates ChEBI31560

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.sdf

Formula	C₂₄H₃₂O₄
MW	384.51
InChIKey	JQIYNMYZKRGDFK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	5
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	1
XLogP3	0
XLogP	5.25
logP	5.1799
PSA	52.6
MR	109.854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.80947
PM7_Total_Energy_ev	-4562.71645
PM7_Electronic_Energy_ev	-39922.65571
PM7_Dipole_Debye	1.09747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.069
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	410.08
PM7_COSMO_Volue_cubic_ang	481.18
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	9.069
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-4.427
PM7_Electronigativity_ev	4.427
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.110978996122361
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OC(=O)CC)C)OC(=O)CC
Canonical_SMILES	CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CC)C
InChI	1/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3
InChI_3D	1S/C24H32O4/c1-4-22(25)27-16-7-9-17-15(14-16)6-8-19-18(17)12-13-24(3)20(19)10-11-21(24)28-23(26)5-2/h7,9,14,18-21H,4-6,8,10-13H2,1-3H3/t18-,19-,20+,21+,24+/m1/s1
AuxInfo	1/0/N:21,22,20,23,24,9,2,10,1,12,13,11,14,3,5,6,4,15,16,17,18,7,8,19,25,26,27,28/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s5;s9;;;s12;s11;s4s11;s10s15;s12s16;s13;s14s17s18;s19;;;s7s21;s8s22;d7;d8;s6s7;s8s18;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;-.8638,-1.5013,0;4.4308,5.3064,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-2.5944,-2.5038,0;3.1418,6.8357,0;-1.7291,-2.0025,0;3.7863,6.071,0;.0029,-2,0;5.4152,5.4823,0;-.8653,-.5013,0;4.0908,4.366,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;3.4764,1.5071,0;4.4764,1.0252,0;5.5408,3.4103,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-2.845,-2.0712,0;-2.3438,-2.9364,0;-3.0271,-2.7544,0;3.5241,7.1579,0;2.7595,6.5134,0;2.8196,7.218,0;-1.9798,-1.5699,0;-1.4785,-2.4352,0;4.1686,6.3933,0;3.404,5.7488,0;
Duplicates	ChEBI31560
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31560.sdf