CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187101 (101549)

Formula C₂₆H₃₈O₂

MW 382.58

InChIKey XMEFQALTQIECQX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 4

Unbranched_Chain 2

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 5.42

logP 5.7296

PSA 37.3

MR 118.06

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.10748

PM7_Total_Energy_ev -4297.50869

PM7_Electronic_Energy_ev -41469.92247

PM7_Dipole_Debye 4.15673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.643

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 410.2

PM7_COSMO_Volue_cubic_ang 518.54

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 9.643

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.8113690814652816

OPENEYE_Name (8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-1,4-dimethylpent-2-enyl]-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)CCC3C2CC(C4(C3CCC4C(C=CC(C)C)C)C)O)C

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

InChI 1/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3

InChI_3D 1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1

AuxInfo 1/0/N:23,24,22,20,21,7,6,8,9,11,10,1,3,2,12,26,25,4,5,13,16,14,15,17,18,19,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;w6;s4;s8;;s10;;s9;s10s13;s12s13;s11;s12;s3s4s15;s14s16s17;s18;s19;;;;s6s16s22;s7s23s24;d5;s17;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.8555,5.0105,0;4.6796,5.9949,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.0887,5.8748,0;4.7998,7.404,0;4.0908,4.366,0;5.4442,6.6394,0;-.8653,-.5013,0;2.3515,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.3257,4.8405,0;4.2094,6.1648,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.1821,7.7262,0;4.4174,7.0817,0;4.4775,7.7863,0;3.7085,4.0437,0;5.8266,6.9616,0;1.859,4.28,0;

Duplicates ChEBI187101

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.sdf

Formula	C₂₆H₃₈O₂
MW	382.58
InChIKey	XMEFQALTQIECQX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	4
Unbranched_Chain	2
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	5.42
logP	5.7296
PSA	37.3
MR	118.06
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.10748
PM7_Total_Energy_ev	-4297.50869
PM7_Electronic_Energy_ev	-41469.92247
PM7_Dipole_Debye	4.15673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.643
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	410.2
PM7_COSMO_Volue_cubic_ang	518.54
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	9.643
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.8113690814652816
OPENEYE_Name	(8~{R},9~{S},10~{R},12~{R},13~{R},14~{S},17~{R})-17-[(~{E},1~{R})-1,4-dimethylpent-2-enyl]-12-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)CCC3C2CC(C4(C3CCC4C(C=CC(C)C)C)C)O)C
Canonical_SMILES	CC(/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](O)C[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)C)C
InChI	1/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3
InChI_3D	1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)23(20)15-24(28)26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1
AuxInfo	1/0/N:23,24,22,20,21,7,6,8,9,11,10,1,3,2,12,26,25,4,5,13,16,14,15,17,18,19,27,28/E:(1,2)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;w6;s4;s8;;s10;;s9;s10s13;s12s13;s11;s12;s3s4s15;s14s16s17;s18;s19;;;;s6s16s22;s7s23s24;d5;s17;s1;s2;s3;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s26;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.8555,5.0105,0;4.6796,5.9949,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;6.0887,5.8748,0;4.7998,7.404,0;4.0908,4.366,0;5.4442,6.6394,0;-.8653,-.5013,0;2.3515,4.366,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;5.3257,4.8405,0;4.2094,6.1648,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.796,3.4064,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;5.7064,5.5525,0;6.471,6.197,0;6.411,5.4924,0;5.1821,7.7262,0;4.4174,7.0817,0;4.4775,7.7863,0;3.7085,4.0437,0;5.8266,6.9616,0;1.859,4.28,0;
Duplicates	ChEBI187101
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187101.sdf