CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188922_s0 (103199)

Formula C₂₈H₅₀O

MW 402.7

InChIKey XCYIMZFGSRPMQH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 10

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 8.96

logP 7.7146

PSA 20.23

MR 128.896

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.47832

PM7_Total_Energy_ev -4411.6776

PM7_Electronic_Energy_ev -48353.00611

PM7_Dipole_Debye 2.0401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.911

PM7_LUMO_Energy_ev 3.2

PM7_COSMO_Area_square_ang 435.15

PM7_COSMO_Volue_cubic_ang 571.84

PM7_Electron_Affinity_ev -3.2

PM7_Ionization_Energy_ev 9.911

PM7_Energy_Gap_ev 13.111

PM7_Global_Hardness_ev 6.5555

PM7_Global_Softness_ev 0.15254366562428495

PM7_Chemical_Potential_ev -3.3555

PM7_Electronigativity_ev 3.3555

PM7_Back_Donation_Energy_ev -1.638875

PM7_Electrophilicity_ev 0.858773567996339

OPENEYE_Name (2~{S},3~{S},5~{S})-2-[(5~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-5,6-dimethyl-heptan-3-ol

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)C(CC(C)C(C)C)O)C)C

Canonical_SMILES C[C@H](C(C)C)C[C@@H]([C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCCC2)C)O

InChI 1/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3

InChI_3D 1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,18,19,1,2,3,4,5,8,6,7,9,10,24,26,27,25,11,12,15,13,14,28,16,17,29/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;;;;;;s15s20;s21s22;s23s24s26;s24s25;s28;s1;s1;s2;s2;s3;s3;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;s23;s24;s24;s25;s26;s27;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;3.4464,5.1306,0;4.211,5.7751,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.1842,6.2175,0;2.4196,5.573,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;3.0641,4.8083,0;4.1231,6.2673,0;

Duplicates ChEBI188922_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.sdf

Formula	C₂₈H₅₀O
MW	402.7
InChIKey	XCYIMZFGSRPMQH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	10
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	8.96
logP	7.7146
PSA	20.23
MR	128.896
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.47832
PM7_Total_Energy_ev	-4411.6776
PM7_Electronic_Energy_ev	-48353.00611
PM7_Dipole_Debye	2.0401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.911
PM7_LUMO_Energy_ev	3.2
PM7_COSMO_Area_square_ang	435.15
PM7_COSMO_Volue_cubic_ang	571.84
PM7_Electron_Affinity_ev	-3.2
PM7_Ionization_Energy_ev	9.911
PM7_Energy_Gap_ev	13.111
PM7_Global_Hardness_ev	6.5555
PM7_Global_Softness_ev	0.15254366562428495
PM7_Chemical_Potential_ev	-3.3555
PM7_Electronigativity_ev	3.3555
PM7_Back_Donation_Energy_ev	-1.638875
PM7_Electrophilicity_ev	0.858773567996339
OPENEYE_Name	(2~{S},3~{S},5~{S})-2-[(5~{R},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-5,6-dimethyl-heptan-3-ol
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)C(CC(C)C(C)C)O)C)C
Canonical_SMILES	C[C@H](C(C)C)C[C@@H]([C@H]([C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@H]2CC[C@@H]2[C@@]1(C)CCCC2)C)O
InChI	1/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3
InChI_3D	1S/C28H50O/c1-18(2)19(3)17-26(29)20(4)23-12-13-24-22-11-10-21-9-7-8-15-27(21,5)25(22)14-16-28(23,24)6/h18-26,29H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24-,25-,26-,27+,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,18,19,1,2,3,4,5,8,6,7,9,10,24,26,27,25,11,12,15,13,14,28,16,17,29/E:(1,2)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;;;;;;s15s20;s21s22;s23s24s26;s24s25;s28;s1;s1;s2;s2;s3;s3;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;s23;s24;s24;s25;s26;s27;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;4.8555,5.0105,0;.7483,6.78,0;.8684,8.1891,0;2.922,7.3043,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;3.4464,5.1306,0;4.211,5.7751,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;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;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;.4861,7.8668,0;1.2507,8.5113,0;.5462,8.5714,0;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;3.1842,6.2175,0;2.4196,5.573,0;3.7085,4.0437,0;1.8952,7.7467,0;1.7751,6.3376,0;3.0641,4.8083,0;4.1231,6.2673,0;
Duplicates	ChEBI188922_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188922_s0.sdf