CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191912_s0 (105630)

Formula C₃₀H₅₀O₅

MW 490.72

InChIKey TVLLLIMEZXBDHC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 85

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 88

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 5

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 4.7961

PSA 97.99

MR 141.239

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -274.22151

PM7_Total_Energy_ev -5837.93116

PM7_Electronic_Energy_ev -63310.14185

PM7_Dipole_Debye 4.24938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.492

PM7_LUMO_Energy_ev 0.122

PM7_COSMO_Area_square_ang 477.31

PM7_COSMO_Volue_cubic_ang 645.52

PM7_Electron_Affinity_ev -0.122

PM7_Ionization_Energy_ev 9.492

PM7_Energy_Gap_ev 9.614

PM7_Global_Hardness_ev 4.807

PM7_Global_Softness_ev 0.20802995631370919

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.20175

PM7_Electrophilicity_ev 2.2830481589348866

OPENEYE_Name (3~{R},5~{R},10~{R},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(1~{R},4~{R},5~{S})-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one

SMILES C12=C(CCC3(C1(CCC3C(C)CCC(C(C)(CO)O)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C

Canonical_SMILES OC[C@@]([C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)C)O)(O)C

InChI 1/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3

InChI_3D 1S/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3/t18-,19-,22+,23-,24-,27+,28-,29+,30+/m1/s1

AuxInfo 1/0/N:23,21,22,19,20,18,24,25,26,7,4,8,10,6,9,5,27,28,12,2,3,11,13,29,1,17,15,16,14,30,33,31,32,34,35/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;;;s7;s8;s5;s7;s8;s1s9;s2s10s11;s6s12s14;s11s13;s14;s15;s16;s17;s17;;;;s25;;s12s23s25;s26;s24s27s29;d3;s13;s27;s29;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;.7483,6.78,0;3.4464,5.1306,0;2.8019,5.8952,0;.8684,8.1891,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;4.3402,-.4988,0;-1.7237,.3022,0;.2239,8.9537,0;2.922,7.3043,0;2.2775,8.0689,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;.4861,7.8668,0;1.2507,8.5113,0;3.7085,4.0437,0;1.7751,6.3376,0;-2.0447,-.0811,0;-.2683,8.8658,0;3.3922,7.1343,0;2.1896,8.5611,0;

Duplicates ChEBI191912_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.sdf

Formula	C₃₀H₅₀O₅
MW	490.72
InChIKey	TVLLLIMEZXBDHC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	85
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	88
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	5
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	4.7961
PSA	97.99
MR	141.239
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-274.22151
PM7_Total_Energy_ev	-5837.93116
PM7_Electronic_Energy_ev	-63310.14185
PM7_Dipole_Debye	4.24938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.492
PM7_LUMO_Energy_ev	0.122
PM7_COSMO_Area_square_ang	477.31
PM7_COSMO_Volue_cubic_ang	645.52
PM7_Electron_Affinity_ev	-0.122
PM7_Ionization_Energy_ev	9.492
PM7_Energy_Gap_ev	9.614
PM7_Global_Hardness_ev	4.807
PM7_Global_Softness_ev	0.20802995631370919
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.20175
PM7_Electrophilicity_ev	2.2830481589348866
OPENEYE_Name	(3~{R},5~{R},10~{R},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(1~{R},4~{R},5~{S})-4,5,6-trihydroxy-1,5-dimethyl-hexyl]-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
SMILES	C12=C(CCC3(C1(CCC3C(C)CCC(C(C)(CO)O)O)C)C)C4(CCC(C(C4CC2=O)(C)C)O)C
Canonical_SMILES	OC[C@@]([C@@H](CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CCC1=C2C(=O)C[C@@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)C)O)(O)C
InChI	1/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3
InChI_3D	1S/C30H50O5/c1-18(8-9-24(34)30(7,35)17-31)19-10-15-29(6)25-20(11-14-28(19,29)5)27(4)13-12-23(33)26(2,3)22(27)16-21(25)32/h18-19,22-24,31,33-35H,8-17H2,1-7H3/t18-,19-,22+,23-,24-,27+,28-,29+,30+/m1/s1
AuxInfo	1/0/N:23,21,22,19,20,18,24,25,26,7,4,8,10,6,9,5,27,28,12,2,3,11,13,29,1,17,15,16,14,30,33,31,32,34,35/E:(2,3)/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;;;s7;s8;s5;s7;s8;s1s9;s2s10s11;s6s12s14;s11s13;s14;s15;s16;s17;s17;;;;s25;;s12s23s25;s26;s24s27s29;d3;s13;s27;s29;s30;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s32;s33;s34;s35;/rC:3.4759,1.0071,0;2.6012,1.5123,0;3.4748,.0023,0;2.5967,2.5196,0;2.6037,-.4989,0;3.4743,3.0237,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;.8679,1.5135,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;5.2163,2.0206,0;1.5096,-1.2646,0;-.256,-1.8391,0;4.8555,5.0105,0;.7483,6.78,0;3.4464,5.1306,0;2.8019,5.8952,0;.8684,8.1891,0;4.0908,4.366,0;2.1574,6.6598,0;1.5129,7.4244,0;4.3402,-.4988,0;-1.7237,.3022,0;.2239,8.9537,0;2.922,7.3043,0;2.2775,8.0689,0;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;6.2659,2.9853,0;6.585,2.428,0;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;.5458,1.8959,0;1.19,1.8959,0;1.3044,.2505,0;5.5408,3.4103,0;-.1701,-.4702,0;4.1219,.4134,0;5.0882,.6707,0;4.7337,.0589,0;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;1.1261,-1.5855,0;1.8305,-1.6481,0;1.8931,-.9438,0;.1273,-2.1602,0;-.6392,-1.518,0;-.5771,-2.2224,0;4.5332,5.3928,0;5.1777,4.6282,0;5.2378,5.3327,0;1.0705,6.3976,0;.426,7.1623,0;.366,6.4577,0;3.8287,5.4528,0;3.0641,4.8083,0;2.4196,5.573,0;3.1842,6.2174,0;.4861,7.8668,0;1.2507,8.5113,0;3.7085,4.0437,0;1.7751,6.3376,0;-2.0447,-.0811,0;-.2683,8.8658,0;3.3922,7.1343,0;2.1896,8.5611,0;
Duplicates	ChEBI191912_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191912_s0.sdf