CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191781 (105534)

Formula C₃₀H₅₀O₃

MW 458.72

InChIKey BLTRPNNWBNKAEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 6.4207

PSA 60.69

MR 139.403

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.1307

PM7_Total_Energy_ev -5247.50193

PM7_Electronic_Energy_ev -55593.44185

PM7_Dipole_Debye 4.66033

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev 0.554

PM7_COSMO_Area_square_ang 477.6

PM7_COSMO_Volue_cubic_ang 627.5

PM7_Electron_Affinity_ev -0.554

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 9.116

PM7_Global_Hardness_ev 4.558

PM7_Global_Softness_ev 0.21939447125932426

PM7_Chemical_Potential_ev -4.004

PM7_Electronigativity_ev 4.004

PM7_Back_Donation_Energy_ev -1.1395

PM7_Electrophilicity_ev 1.7586678367705133

OPENEYE_Name (3~{S},6~{R})-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptane-2,3-diol

SMILES C1=C2C(=CCC3(C2(CCC3C(C)CCC(C(C)(C)O)O)C)C)C4(CCC(C(C4C1)(C)C)O)C

Canonical_SMILES C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O

InChI 1/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3

InChI_3D 1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,24+,25+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:23,21,22,24,25,18,20,19,26,1,5,27,7,2,8,10,9,6,28,12,4,3,11,13,29,17,30,14,16,15,31,32,33/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;s7;s8;s5;s7;s8;s4s10s11;s3s9;s6s12s15;s11s13;s14;s15;s16;s17;s17;;;;;s26;s12s23s26;s27;s24s25s29;s13;s29;s30;s1;s2;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;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;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;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;.2257,-1.2642,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0909,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-1.7237,.3022,0;5.7402,7.0641,0;6.5048,7.7085,0;3.9075,-.2483,0;2.1634,2.7691,0;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;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;6.7069,5.9171,0;-2.0447,-.0811,0;5.248,6.9761,0;6.6748,8.1788,0;

Duplicates ChEBI191781

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.sdf

Formula	C₃₀H₅₀O₃
MW	458.72
InChIKey	BLTRPNNWBNKAEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	6.4207
PSA	60.69
MR	139.403
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.1307
PM7_Total_Energy_ev	-5247.50193
PM7_Electronic_Energy_ev	-55593.44185
PM7_Dipole_Debye	4.66033
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	0.554
PM7_COSMO_Area_square_ang	477.6
PM7_COSMO_Volue_cubic_ang	627.5
PM7_Electron_Affinity_ev	-0.554
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	9.116
PM7_Global_Hardness_ev	4.558
PM7_Global_Softness_ev	0.21939447125932426
PM7_Chemical_Potential_ev	-4.004
PM7_Electronigativity_ev	4.004
PM7_Back_Donation_Energy_ev	-1.1395
PM7_Electrophilicity_ev	1.7586678367705133
OPENEYE_Name	(3~{S},6~{R})-6-[(3~{S},5~{R},10~{S},13~{R},14~{R},17~{R})-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptane-2,3-diol
SMILES	C1=C2C(=CCC3(C2(CCC3C(C)CCC(C(C)(C)O)O)C)C)C4(CCC(C(C4C1)(C)C)O)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)CC[C@@H](C(O)(C)C)O
InChI	1/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3
InChI_3D	1S/C30H50O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23-25,31-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,24+,25+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:23,21,22,24,25,18,20,19,26,1,5,27,7,2,8,10,9,6,28,12,4,3,11,13,29,17,30,14,16,15,31,32,33/E:(2,3)(4,5)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2;;;s7;s8;s5;s7;s8;s4s10s11;s3s9;s6s12s15;s11s13;s14;s15;s16;s17;s17;;;;;s26;s12s23s26;s27;s24s25s29;s13;s29;s30;s1;s2;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;s25;s26;s26;s27;s27;s28;s29;s31;s32;s33;/rC:3.4748,.0023,0;2.5967,2.5196,0;3.4759,1.0071,0;2.6012,1.5123,0;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;;1.7358,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;.8679,-.4977,0;2.6037,.5088,0;4.798,-.1827,0;5.2163,2.0206,0;1.9909,-1.8399,0;.2257,-1.2642,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.6549,0;4.0909,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-1.7237,.3022,0;5.7402,7.0641,0;6.5048,7.7085,0;3.9075,-.2483,0;2.1634,2.7691,0;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;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.3744,-1.519,0;1.6074,-2.1607,0;2.3117,-2.2233,0;-.1576,-.9431,0;.609,-1.5853,0;-.0954,-1.6475,0;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;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.1777,4.6282,0;4.5332,5.3928,0;5.2978,6.0373,0;5.9423,5.2726,0;3.7085,4.0437,0;6.7069,5.9171,0;-2.0447,-.0811,0;5.248,6.9761,0;6.6748,8.1788,0;
Duplicates	ChEBI191781
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191781.sdf