CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5812 (2508)

Formula C₂₇H₄₀O₄

MW 428.61

InChIKey DOMWKUIIPQCAJU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 6

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 1

XLogP3 0

XLogP 5.46

logP 5.9696

PSA 60.44

MR 124.176

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.72352

PM7_Total_Energy_ev -5039.41349

PM7_Electronic_Energy_ev -52211.65945

PM7_Dipole_Debye 1.62045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.847

PM7_LUMO_Energy_ev -0.092

PM7_COSMO_Area_square_ang 416.55

PM7_COSMO_Volue_cubic_ang 567.88

PM7_Electron_Affinity_ev 0.092

PM7_Ionization_Energy_ev 9.847

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.5316176576114815

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)CCCCC)C

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

InChI 1/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3

InChI_3D 1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1

AuxInfo 1/0/N:23,20,21,22,25,27,26,24,6,8,7,11,10,9,13,12,1,4,2,3,14,15,16,5,17,19,18,29,28,30,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s9s15;s4s12;s13s16s18;s4;s17;s19;;s5;s23;s24;s25s26;d3;d4;d5;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;.8686,.5076,0;5.2163,2.0206,0;6.8448,8.649,0;3.7863,6.071,0;6.0801,8.0045,0;4.5509,6.7155,0;5.3155,7.36,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.167,8.2667,0;6.5225,9.0313,0;7.2271,8.9712,0;3.464,6.4534,0;3.404,5.7488,0;5.7579,8.3868,0;6.4024,7.6222,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9933,7.7423,0;5.6378,6.9777,0;

Duplicates ChEBI5812

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.sdf

Formula	C₂₇H₄₀O₄
MW	428.61
InChIKey	DOMWKUIIPQCAJU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	6
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	1
XLogP3	0
XLogP	5.46
logP	5.9696
PSA	60.44
MR	124.176
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.72352
PM7_Total_Energy_ev	-5039.41349
PM7_Electronic_Energy_ev	-52211.65945
PM7_Dipole_Debye	1.62045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.847
PM7_LUMO_Energy_ev	-0.092
PM7_COSMO_Area_square_ang	416.55
PM7_COSMO_Volue_cubic_ang	567.88
PM7_Electron_Affinity_ev	0.092
PM7_Ionization_Energy_ev	9.847
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.5316176576114815
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hexanoate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4(C(=O)C)OC(=O)CCCCC)C
Canonical_SMILES	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C
InChI	1/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3
InChI_3D	1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1
AuxInfo	1/0/N:23,20,21,22,25,27,26,24,6,8,7,11,10,9,13,12,1,4,2,3,14,15,16,5,17,19,18,29,28,30,31/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;s3;s6;s7;;;s10;s11;s8;s11s14;s10s14;s2s9s15;s4s12;s13s16s18;s4;s17;s19;;s5;s23;s24;s25s26;d3;d4;d5;s5s18;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:.8679,-.4977,0;1.7371,0,0;;5.8629,3.7927,0;4.4308,5.3064,0;2.6037,-.4989,0;0,1.0056,0;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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;6.8474,3.6172,0;.8686,.5076,0;5.2163,2.0206,0;6.8448,8.649,0;3.7863,6.071,0;6.0801,8.0045,0;4.5509,6.7155,0;5.3155,7.36,0;-.8653,-.5013,0;5.5227,4.7331,0;5.4152,5.4823,0;4.0908,4.366,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;6.9352,4.1094,0;6.7597,3.125,0;7.3397,3.5294,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.167,8.2667,0;6.5225,9.0313,0;7.2271,8.9712,0;3.464,6.4534,0;3.404,5.7488,0;5.7579,8.3868,0;6.4024,7.6222,0;4.8731,6.3332,0;4.2287,7.0978,0;4.9933,7.7423,0;5.6378,6.9777,0;
Duplicates	ChEBI5812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5812.sdf