CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17038 (6095)

Formula C₂₈H₄₆O

MW 398.67

InChIKey SLQKYSPHBZMASJ-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 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 6.75

logP 7.6989

PSA 20.23

MR 127.948

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.84279

PM7_Total_Energy_ev -4357.04237

PM7_Electronic_Energy_ev -44335.215

PM7_Dipole_Debye 1.3765

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev 1.231

PM7_COSMO_Area_square_ang 446.48

PM7_COSMO_Volue_cubic_ang 565.74

PM7_Electron_Affinity_ev -1.231

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 10.014

PM7_Global_Hardness_ev 5.007

PM7_Global_Softness_ev 0.19972039145196724

PM7_Chemical_Potential_ev -3.776

PM7_Electronigativity_ev 3.776

PM7_Back_Donation_Energy_ev -1.25175

PM7_Electrophilicity_ev 1.4238242460555222

OPENEYE_Name (3~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

SMILES C12=C(CCC3(C1CCC3C(C)CCC(=C)C(C)C)C)C4(CCC(CC4CC2)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[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/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3

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/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1

AuxInfo 1/0/N:22,23,3,24,20,21,25,26,7,5,10,9,11,6,12,8,13,27,4,28,15,17,1,16,14,2,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s11;;s1s9;s7s13;s10;s11s13;s2s12s15;s8s14s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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:3.4759,1.0071,0;2.6012,1.5123,0;3.9912,6.2437,0;4.9756,6.4196,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;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;3.6689,6.626,0;3.8212,5.7735,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;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 ChEBI17038

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.sdf

Formula	C₂₈H₄₆O
MW	398.67
InChIKey	SLQKYSPHBZMASJ-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	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	6.75
logP	7.6989
PSA	20.23
MR	127.948
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.84279
PM7_Total_Energy_ev	-4357.04237
PM7_Electronic_Energy_ev	-44335.215
PM7_Dipole_Debye	1.3765
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	1.231
PM7_COSMO_Area_square_ang	446.48
PM7_COSMO_Volue_cubic_ang	565.74
PM7_Electron_Affinity_ev	-1.231
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	10.014
PM7_Global_Hardness_ev	5.007
PM7_Global_Softness_ev	0.19972039145196724
PM7_Chemical_Potential_ev	-3.776
PM7_Electronigativity_ev	3.776
PM7_Back_Donation_Energy_ev	-1.25175
PM7_Electrophilicity_ev	1.4238242460555222
OPENEYE_Name	(3~{S},5~{S},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R})-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C12=C(CCC3(C1CCC3C(C)CCC(=C)C(C)C)C)C4(CCC(CC4CC2)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)CCC1=C2CC[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/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3
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/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1
AuxInfo	1/0/N:22,23,3,24,20,21,25,26,7,5,10,9,11,6,12,8,13,27,4,28,15,17,1,16,14,2,18,19,29/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s5;s6;;s9;;s11;;s1s9;s7s13;s10;s11s13;s2s12s15;s8s14s16;s18;s19;;;;s4;s25;s4s22s23;s16s24s26;s17;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;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:3.4759,1.0071,0;2.6012,1.5123,0;3.9912,6.2437,0;4.9756,6.4196,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0915,1.5061,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;4.3477,1.5084,0;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;3.6689,6.626,0;3.8212,5.7735,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;6.5915,1.5054,0;6.0908,1.0061,0;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;1.1888,-.8812,0;.5468,-.881,0;3.9151,1.7591,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;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	ChEBI17038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17038.sdf