CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17899 (6701)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey IOIZWEJGGCZDOL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.47

logP 6.5677

PSA 37.3

MR 123.815

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.94916

PM7_Total_Energy_ev -4502.88229

PM7_Electronic_Energy_ev -45496.15599

PM7_Dipole_Debye 5.17337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev 0.014

PM7_COSMO_Area_square_ang 434.51

PM7_COSMO_Volue_cubic_ang 553.25

PM7_Electron_Affinity_ev -0.014

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 9.757

PM7_Global_Hardness_ev 4.8785

PM7_Global_Softness_ev 0.204981039253869

PM7_Chemical_Potential_ev -4.8645

PM7_Electronigativity_ev 4.8645

PM7_Back_Donation_Energy_ev -1.219625

PM7_Electrophilicity_ev 2.425270088141847

OPENEYE_Name (7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCCC(C)C)C)O

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C

InChI 1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3

InChI_3D 1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,9,7,5,8,6,10,1,4,27,26,2,3,14,12,11,15,13,16,17,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s5;;;s7;s8;s8;s7;s11s12;s9;s4s13;s2s6s11;s10s12s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;-.8653,-.5013,0;4.0711,-1.643,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;4.5634,-1.7305,0;

Duplicates ChEBI17899;ChEBI166807_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	IOIZWEJGGCZDOL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.47
logP	6.5677
PSA	37.3
MR	123.815
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.94916
PM7_Total_Energy_ev	-4502.88229
PM7_Electronic_Energy_ev	-45496.15599
PM7_Dipole_Debye	5.17337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	0.014
PM7_COSMO_Area_square_ang	434.51
PM7_COSMO_Volue_cubic_ang	553.25
PM7_Electron_Affinity_ev	-0.014
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	9.757
PM7_Global_Hardness_ev	4.8785
PM7_Global_Softness_ev	0.204981039253869
PM7_Chemical_Potential_ev	-4.8645
PM7_Electronigativity_ev	4.8645
PM7_Back_Donation_Energy_ev	-1.219625
PM7_Electrophilicity_ev	2.425270088141847
OPENEYE_Name	(7~{R},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-7-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CC(C3C(C2(CCC1=O)C)CCC4(C3CCC4C(C)CCCC(C)C)C)O
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)CC2=CC(=O)CC[C@]12C)C)C
InChI	1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3
InChI_3D	1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,9,7,5,8,6,10,1,4,27,26,2,3,14,12,11,15,13,16,17,28,29/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s5;;;s7;s8;s8;s7;s11s12;s9;s4s13;s2s6s11;s10s12s14;s16;s17;;;;;s23;s23;s14s20s24;s21s22s25;d3;s15;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;5.2187,3.0279,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;5.0957,7.8287,0;3.6866,7.9488,0;5.6201,5.655,0;4.8555,5.0105,0;4.9756,6.4196,0;4.0908,4.366,0;4.3311,7.1842,0;-.8653,-.5013,0;4.0711,-1.643,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;.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;2.6027,1.0123,0;4.4764,1.0252,0;3.4764,1.5071,0;5.5408,3.4103,0;3.9673,.0885,0;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;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;4.7735,8.211,0;5.418,7.4464,0;5.478,8.1509,0;3.3043,7.6266,0;4.0689,8.271,0;3.3644,8.3311,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;4.5933,6.0973,0;5.3579,6.7418,0;3.7085,4.0437,0;3.9488,6.8619,0;4.5634,-1.7305,0;
Duplicates	ChEBI17899;ChEBI166807_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017750-0000017999/ChEBI17899.sdf