CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23929 (7441)

Formula C₂₈H₄₆O

MW 398.67

InChIKey BTCAEOLDEYPGGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

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 7.16

logP 7.5548

PSA 20.23

MR 127.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.85324

PM7_Total_Energy_ev -4356.95322

PM7_Electronic_Energy_ev -44357.71149

PM7_Dipole_Debye 1.67598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev 1.223

PM7_COSMO_Area_square_ang 444.48

PM7_COSMO_Volue_cubic_ang 565.03

PM7_Electron_Affinity_ev -1.223

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 10.321

PM7_Global_Hardness_ev 5.1605

PM7_Global_Softness_ev 0.19377967251235345

PM7_Chemical_Potential_ev -3.9375

PM7_Electronigativity_ev 3.9375

PM7_Back_Donation_Energy_ev -1.290125

PM7_Electrophilicity_ev 1.502170937893615

OPENEYE_Name (3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1)O)C)C)C(C)CCC(=C)C(C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C

InChI 1/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3

InChI_3D 1S/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,3,24,20,21,25,26,5,1,8,6,9,7,11,10,12,27,4,28,15,17,2,16,13,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;;s7;s9;;s2s6;s2s7;s5s12;s8;s9s12;s11s14s15;s10s13s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s1;s3;s3;s5;s5;s6;s6;s7;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;s25;s26;s26;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;3.9912,6.2437,0;4.9756,6.4196,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-.5953,-1.6456,0;3.9075,-.2483,0;3.6689,6.626,0;3.8212,5.7735,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.545,8.1702,0;4.2051,7.2297,0;3.9049,7.8699,0;6.1257,8.1305,0;5.1852,8.4704,0;5.8254,8.7707,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-1.0876,-1.7334,0;

Duplicates ChEBI23929;ChEBI50586_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	BTCAEOLDEYPGGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
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	7.16
logP	7.5548
PSA	20.23
MR	127.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.85324
PM7_Total_Energy_ev	-4356.95322
PM7_Electronic_Energy_ev	-44357.71149
PM7_Dipole_Debye	1.67598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	1.223
PM7_COSMO_Area_square_ang	444.48
PM7_COSMO_Volue_cubic_ang	565.03
PM7_Electron_Affinity_ev	-1.223
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	10.321
PM7_Global_Hardness_ev	5.1605
PM7_Global_Softness_ev	0.19377967251235345
PM7_Chemical_Potential_ev	-3.9375
PM7_Electronigativity_ev	3.9375
PM7_Back_Donation_Energy_ev	-1.290125
PM7_Electrophilicity_ev	1.502170937893615
OPENEYE_Name	(3~{S},5~{S},9~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(CC4C1)O)C)C)C(C)CCC(=C)C(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)CC=C1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=C)C(C)C)C)C)C
InChI	1/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3
InChI_3D	1S/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,3,24,20,21,25,26,5,1,8,6,9,7,11,10,12,27,4,28,15,17,2,16,13,14,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s6;;s7;s9;;s2s6;s2s7;s5s12;s8;s9s12;s11s14s15;s10s13s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s1;s3;s3;s5;s5;s6;s6;s7;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;s25;s26;s26;s27;s28;s29;/rC:3.4748,.0023,0;3.4759,1.0071,0;3.9912,6.2437,0;4.9756,6.4196,0;2.6037,-.4989,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.3751,7.6999,0;5.6555,8.3005,0;3.4464,5.1306,0;5.6201,5.6549,0;4.8555,5.0105,0;5.3155,7.36,0;4.0908,4.366,0;-.5953,-1.6456,0;3.9075,-.2483,0;3.6689,6.626,0;3.8212,5.7735,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5054,0;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;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;4.545,8.1702,0;4.2051,7.2297,0;3.9049,7.8699,0;6.1257,8.1305,0;5.1852,8.4704,0;5.8254,8.7707,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;5.9423,5.2726,0;6.0024,5.9772,0;5.1777,4.6282,0;4.5332,5.3928,0;5.7858,7.19,0;3.7085,4.0437,0;-1.0876,-1.7334,0;
Duplicates	ChEBI23929;ChEBI50586_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023750-0000023999/ChEBI23929.sdf