CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18249 (6910)

Formula C₂₈H₄₂O

MW 394.64

InChIKey SQFQJKZSFOZDJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.59

logP 7.2509

PSA 20.23

MR 127

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75642

PM7_Total_Energy_ev -4301.73031

PM7_Electronic_Energy_ev -42663.07446

PM7_Dipole_Debye 1.55194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev 0.288

PM7_COSMO_Area_square_ang 436.35

PM7_COSMO_Volue_cubic_ang 549.8

PM7_Electron_Affinity_ev -0.288

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 8.747

PM7_Global_Hardness_ev 4.3735

PM7_Global_Softness_ev 0.22864982279638732

PM7_Chemical_Potential_ev -4.0855

PM7_Electronigativity_ev 4.0855

PM7_Back_Donation_Energy_ev -1.093375

PM7_Electrophilicity_ev 1.9082325654510117

OPENEYE_Name (3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(~{E},1~{R})-1,5-dimethyl-4-methylene-hex-2-enyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(=C)C(C)C)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(=C)C(C)C)C)C)C1)C

InChI 1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3

InChI_3D 1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:25,26,5,24,22,23,6,7,1,2,12,10,13,11,14,15,9,28,8,27,3,19,4,18,17,16,20,21,29/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;w6;d5s6;s3;;;s10;;s13;s11;s4s11;s4s10;s12;s9s13;s3s14s16;s15s17s18;s20;s21;;;;s7s18s24;s8s25s26;s19;s1;s2;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;6.3847,6.2994,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.4464,5.1306,0;6.2528,7.7996,0;4.284,7.448,0;4.0908,4.366,0;5.2684,7.6238,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9075,-.2483,0;6.4726,5.8072,0;6.767,6.6217,0;4.2094,6.1649,0;5.3257,4.8405,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.3407,7.3074,0;6.1649,8.2918,0;6.745,7.8875,0;4.1961,7.9402,0;4.3719,6.9557,0;3.7918,7.36,0;3.7085,4.0437,0;5.1805,8.116,0;-1.0876,-1.7334,0;

Duplicates ChEBI18249

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.sdf

Formula	C₂₈H₄₂O
MW	394.64
InChIKey	SQFQJKZSFOZDJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.59
logP	7.2509
PSA	20.23
MR	127
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75642
PM7_Total_Energy_ev	-4301.73031
PM7_Electronic_Energy_ev	-42663.07446
PM7_Dipole_Debye	1.55194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	0.288
PM7_COSMO_Area_square_ang	436.35
PM7_COSMO_Volue_cubic_ang	549.8
PM7_Electron_Affinity_ev	-0.288
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	8.747
PM7_Global_Hardness_ev	4.3735
PM7_Global_Softness_ev	0.22864982279638732
PM7_Chemical_Potential_ev	-4.0855
PM7_Electronigativity_ev	4.0855
PM7_Back_Donation_Energy_ev	-1.093375
PM7_Electrophilicity_ev	1.9082325654510117
OPENEYE_Name	(3~{S},9~{S},10~{R},13~{R},14~{R},17~{R})-17-[(~{E},1~{R})-1,5-dimethyl-4-methylene-hex-2-enyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2CC(CCC2(C3C(=C1)C4CCC(C4(CC3)C)C(C=CC(=C)C(C)C)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/C(=C)C(C)C)C)C)C1)C
InChI	1/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3
InChI_3D	1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18,20,22,24-26,29H,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:25,26,5,24,22,23,6,7,1,2,12,10,13,11,14,15,9,28,8,27,3,19,4,18,17,16,20,21,29/E:(1,2)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;;w6;d5s6;s3;;;s10;;s13;s11;s4s11;s4s10;s12;s9s13;s3s14s16;s15s17s18;s20;s21;;;;s7s18s24;s8s25s26;s19;s1;s2;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s29;/rC:2.6037,-.4989,0;3.4748,.0023,0;1.7371,0,0;3.4759,1.0071,0;6.3847,6.2994,0;4.6796,5.9949,0;4.8555,5.0105,0;5.4442,6.6394,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;3.4826,2.0191,0;3.4464,5.1306,0;6.2528,7.7996,0;4.284,7.448,0;4.0908,4.366,0;5.2684,7.6238,0;-.5953,-1.6456,0;2.6036,-.9989,0;3.9075,-.2483,0;6.4726,5.8072,0;6.767,6.6217,0;4.2094,6.1649,0;5.3257,4.8405,0;1.1888,-.8812,0;.5468,-.881,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;2.6027,1.0123,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.7323,1.5859,0;3.2329,2.4523,0;3.0494,1.7694,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.3407,7.3074,0;6.1649,8.2918,0;6.745,7.8875,0;4.1961,7.9402,0;4.3719,6.9557,0;3.7918,7.36,0;3.7085,4.0437,0;5.1805,8.116,0;-1.0876,-1.7334,0;
Duplicates	ChEBI18249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18249.sdf