CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184824 (99515)

Formula C₂₇H₄₈O₇

MW 484.67

InChIKey VHACFTUFOBCYNP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 14

ONatoms 7

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 1.67

logP 1.4391

PSA 141.61

MR 131.098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.81782

PM7_Total_Energy_ev -6033.50067

PM7_Electronic_Energy_ev -62641.00436

PM7_Dipole_Debye 6.29312

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev 2.165

PM7_COSMO_Area_square_ang 474.15

PM7_COSMO_Volue_cubic_ang 614.46

PM7_Electron_Affinity_ev -2.165

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 12.149

PM7_Global_Hardness_ev 6.0745

PM7_Global_Softness_ev 0.1646226026833484

PM7_Chemical_Potential_ev -3.9095

PM7_Electronigativity_ev 3.9095

PM7_Back_Donation_Energy_ev -1.518625

PM7_Electrophilicity_ev 1.2580615894312288

OPENEYE_Name (3~{S},5~{S},6~{R},7~{S},8~{S},9~{R},10~{S},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15,16-hexol

SMILES C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(CC4C(C3O)O)O)C)O)C

Canonical_SMILES OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C

InChI 1/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3

InChI_3D 1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m0/s1

AuxInfo 1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,25,27,26,10,7,6,9,11,13,12,8,14,15,16,17,34,28,29,31,30,32,33/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;;;s2s5;s7;s8;s9s12;s11;s4s6s7;s3s8s9;s6s8s14;s15;s16;;;;s22;s22;;s9s20s23;s21s24s25;s10;s11;s12;s13;s14;s17;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC: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;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;5.1986,.3041,0;3.4769,2.0071,0;8.6785,8.2329,0;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;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;3.6452,-.4678,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;5.5195,-.0793,0;3.9101,2.2567,0;8.5906,8.7251,0;

Duplicates ChEBI184824

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.sdf

Formula	C₂₇H₄₈O₇
MW	484.67
InChIKey	VHACFTUFOBCYNP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	14
ONatoms	7
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	1.67
logP	1.4391
PSA	141.61
MR	131.098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.81782
PM7_Total_Energy_ev	-6033.50067
PM7_Electronic_Energy_ev	-62641.00436
PM7_Dipole_Debye	6.29312
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	2.165
PM7_COSMO_Area_square_ang	474.15
PM7_COSMO_Volue_cubic_ang	614.46
PM7_Electron_Affinity_ev	-2.165
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	12.149
PM7_Global_Hardness_ev	6.0745
PM7_Global_Softness_ev	0.1646226026833484
PM7_Chemical_Potential_ev	-3.9095
PM7_Electronigativity_ev	3.9095
PM7_Back_Donation_Energy_ev	-1.518625
PM7_Electrophilicity_ev	1.2580615894312288
OPENEYE_Name	(3~{S},5~{S},6~{R},7~{S},8~{S},9~{R},10~{S},13~{R},14~{S},15~{R},16~{R},17~{R})-17-[(1~{R},5~{S})-6-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15,16-hexol
SMILES	C1CC2(C(C(C(C2C(C)CCCC(C)CO)O)O)C3(C1C4(CCC(CC4C(C3O)O)O)C)O)C
Canonical_SMILES	OC[C@H](CCC[C@H]([C@H]1[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)[C@@H](O)[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI	1/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3
InChI_3D	1S/C27H48O7/c1-14(13-28)6-5-7-15(2)19-21(31)22(32)23-26(19,4)11-9-18-25(3)10-8-16(29)12-17(25)20(30)24(33)27(18,23)34/h14-24,28-34H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20+,21+,22-,23+,24-,25-,26+,27-/m0/s1
AuxInfo	1/0/N:21,20,18,19,22,24,23,2,1,4,3,5,25,27,26,10,7,6,9,11,13,12,8,14,15,16,17,34,28,29,31,30,32,33/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s1;s5;;;s2s5;s7;s8;s9s12;s11;s4s6s7;s3s8s9;s6s8s14;s15;s16;;;;s22;s22;;s9s20s23;s21s24s25;s10;s11;s12;s13;s14;s17;s25;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;/rC: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;4.3477,1.5084,0;5.2187,3.0279,0;;2.6037,-.4989,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;1.7358,1.0056,0;4.349,2.5184,0;3.4759,1.0071,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;7.9139,7.5884,0;4.0908,4.366,0;7.1493,6.9439,0;-.5953,-1.6456,0;3.7278,-1.8401,0;7.0915,1.5048,0;6.6986,4.158,0;5.1986,.3041,0;3.4769,2.0071,0;8.6785,8.2329,0;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;2.1669,1.76,0;1.3044,.2505,0;4.4764,1.0252,0;5.5408,3.4103,0;-.4925,.0863,0;2.2824,-.882,0;6.0908,1.0061,0;6.585,2.428,0;3.6452,-.4678,0;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;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;5.2978,6.0373,0;5.9423,5.2726,0;5.1777,4.6282,0;4.5332,5.3928,0;6.0625,6.6817,0;6.7069,5.9171,0;7.5917,7.9707,0;8.2362,7.2061,0;3.7085,4.0437,0;6.8271,7.3262,0;-1.0876,-1.7334,0;3.5565,-2.3099,0;7.3409,1.0715,0;7.1914,4.2426,0;5.5195,-.0793,0;3.9101,2.2567,0;8.5906,8.7251,0;
Duplicates	ChEBI184824
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184824.sdf