CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181925 (97274)

Formula C₂₈H₄₈O

MW 400.69

InChIKey AWYDNKRGSOPYQB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 80

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 7.49

logP 7.7788

PSA 20.23

MR 128.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.71861

PM7_Total_Energy_ev -4384.89262

PM7_Electronic_Energy_ev -45314.76349

PM7_Dipole_Debye 2.05653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev 1.434

PM7_COSMO_Area_square_ang 444.78

PM7_COSMO_Volue_cubic_ang 569.31

PM7_Electron_Affinity_ev -1.434

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 10.256

PM7_Global_Hardness_ev 5.128

PM7_Global_Softness_ev 0.19500780031201248

PM7_Chemical_Potential_ev -3.694

PM7_Electronigativity_ev 3.694

PM7_Back_Donation_Energy_ev -1.282

PM7_Electrophilicity_ev 1.3305027301092043

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

SMILES C12=C3CCC(C3(CCC1C4(CCC(CC4CC2)O)C)C)C(C)CCC(C)C(C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CC[C@@H](C(C)C)C)C)C

InChI 1/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3

InChI_3D 1S/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1

AuxInfo 1/0/N:21,22,23,20,19,18,25,24,5,3,6,4,8,7,10,9,11,27,28,26,13,15,1,14,2,12,17,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;;;s7;s8;;s1s7;s5s11;s6;s8s11;s2s9s14;s10s12s13;s16;s17;;;;;;s24;s14s20s24;s21s22;s23s25s27;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s25;s26;s27;s28;s29;/rC:3.4759,1.0071,0;4.3477,1.5084,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;1.3928,6.0153,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.9553,8.4512,0;2.5998,7.6866,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;1.0705,6.3976,0;1.715,5.633,0;1.0105,5.6931,0;3.0641,4.8083,0;3.8287,5.4528,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;1.1306,7.1022,0;2.5397,6.9821,0;-1.0876,-1.7334,0;

Duplicates ChEBI181925

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.sdf

Formula	C₂₈H₄₈O
MW	400.69
InChIKey	AWYDNKRGSOPYQB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	80
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	7.49
logP	7.7788
PSA	20.23
MR	128.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.71861
PM7_Total_Energy_ev	-4384.89262
PM7_Electronic_Energy_ev	-45314.76349
PM7_Dipole_Debye	2.05653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	1.434
PM7_COSMO_Area_square_ang	444.78
PM7_COSMO_Volue_cubic_ang	569.31
PM7_Electron_Affinity_ev	-1.434
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	10.256
PM7_Global_Hardness_ev	5.128
PM7_Global_Softness_ev	0.19500780031201248
PM7_Chemical_Potential_ev	-3.694
PM7_Electronigativity_ev	3.694
PM7_Back_Donation_Energy_ev	-1.282
PM7_Electrophilicity_ev	1.3305027301092043
OPENEYE_Name	(3~{S},5~{S},9~{R},10~{S},13~{R},17~{R})-10,13-dimethyl-17-[(1~{R},4~{S})-1,4,5-trimethylhexyl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
SMILES	C12=C3CCC(C3(CCC1C4(CCC(CC4CC2)O)C)C)C(C)CCC(C)C(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3)[C@@H](CC[C@@H](C(C)C)C)C)C
InChI	1/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3
InChI_3D	1S/C28H48O/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/h18-22,24,26,29H,7-17H2,1-6H3/t19-,20+,21-,22-,24+,26-,27-,28+/m0/s1
AuxInfo	1/0/N:21,22,23,20,19,18,25,24,5,3,6,4,8,7,10,9,11,27,28,26,13,15,1,14,2,12,17,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;;;s7;s8;;s1s7;s5s11;s6;s8s11;s2s9s14;s10s12s13;s16;s17;;;;;;s24;s14s20s24;s21s22;s23s25s27;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;s25;s26;s27;s28;s29;/rC:3.4759,1.0071,0;4.3477,1.5084,0;3.4748,.0023,0;6.0915,1.5061,0;2.6037,-.4989,0;6.0928,2.5162,0;2.5967,2.5196,0;0,1.0056,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;1.3928,6.0153,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.5953,-1.6456,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.9553,8.4512,0;2.5998,7.6866,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;1.0705,6.3976,0;1.715,5.633,0;1.0105,5.6931,0;3.0641,4.8083,0;3.8287,5.4528,0;2.4196,5.573,0;3.1842,6.2175,0;3.7085,4.0437,0;1.1306,7.1022,0;2.5397,6.9821,0;-1.0876,-1.7334,0;
Duplicates	ChEBI181925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181925.sdf