CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190726 (104630)

Formula C₃₀H₄₈O₃

MW 456.71

InChIKey AAJIHHYEPHRIET-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.65

logP 6.6289

PSA 57.53

MR 138.442

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.78067

PM7_Total_Energy_ev -5220.45434

PM7_Electronic_Energy_ev -54686.4981

PM7_Dipole_Debye 5.68706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.696

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 473.28

PM7_COSMO_Volue_cubic_ang 620.14

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 8.696

PM7_Energy_Gap_ev 9.115

PM7_Global_Hardness_ev 4.5575

PM7_Global_Softness_ev 0.21941854086670323

PM7_Chemical_Potential_ev -4.1385

PM7_Electronigativity_ev 4.1385

PM7_Back_Donation_Energy_ev -1.139375

PM7_Electrophilicity_ev 1.8790106692265496

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

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

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

InChI 1/C30H48O3/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/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3

InChI_3D 1S/C30H48O3/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/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,25+,28-,29-,30+/m1/s1

AuxInfo 1/0/N:23,20,21,24,25,18,22,19,26,1,6,27,10,2,8,9,11,7,28,13,4,3,12,5,29,16,30,14,17,15,31,32,33/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;s1;s2;s5;s8;;s10;s6;s10;s4s9s12;s3s11;s5s12;s7s13s15;s14;s15;s16;s16;s17;;;;;s26;s13s23s26;s27;s24s25s29;d5;s29;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;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;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.9909,-1.8399,0;.2257,-1.2642,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-.8653,-.5013,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;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;5.248,6.9761,0;6.6748,8.1788,0;

Duplicates ChEBI190726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.sdf

Formula	C₃₀H₄₈O₃
MW	456.71
InChIKey	AAJIHHYEPHRIET-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.65
logP	6.6289
PSA	57.53
MR	138.442
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.78067
PM7_Total_Energy_ev	-5220.45434
PM7_Electronic_Energy_ev	-54686.4981
PM7_Dipole_Debye	5.68706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.696
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	473.28
PM7_COSMO_Volue_cubic_ang	620.14
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	8.696
PM7_Energy_Gap_ev	9.115
PM7_Global_Hardness_ev	4.5575
PM7_Global_Softness_ev	0.21941854086670323
PM7_Chemical_Potential_ev	-4.1385
PM7_Electronigativity_ev	4.1385
PM7_Back_Donation_Energy_ev	-1.139375
PM7_Electrophilicity_ev	1.8790106692265496
OPENEYE_Name	(5~{R},10~{S},13~{R},14~{R},17~{R})-17-[(1~{R},4~{S})-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(=CCC3(C2(CCC3C(C)CCC(C(C)(C)O)O)C)C)C4(CCC(=O)C(C4C1)(C)C)C
Canonical_SMILES	C[C@@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)CC[C@@H](C(O)(C)C)O
InChI	1/C30H48O3/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/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3
InChI_3D	1S/C30H48O3/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/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23+,25+,28-,29-,30+/m1/s1
AuxInfo	1/0/N:23,20,21,24,25,18,22,19,26,1,6,27,10,2,8,9,11,7,28,13,4,3,12,5,29,16,30,14,17,15,31,32,33/E:(2,3)(4,5)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;;s1;s2;s5;s8;;s10;s6;s10;s4s9s12;s3s11;s5s12;s7s13s15;s14;s15;s16;s16;s17;;;;;s26;s13s23s26;s27;s24s25s29;d5;s29;s30;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;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;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;1.7371,0,0;5.2187,3.0279,0;1.7358,1.0056,0;4.3477,1.5084,0;.8679,-.4977,0;4.349,2.5184,0;2.6037,.5088,0;4.798,-.1827,0;1.9909,-1.8399,0;.2257,-1.2642,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;4.8555,5.0105,0;5.6201,5.655,0;4.0908,4.366,0;6.3847,6.2994,0;7.1493,6.9439,0;-.8653,-.5013,0;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;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;1.3044,.2505,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.2812,-.054,0;4.3149,-.3113,0;4.9267,-.6658,0;1.6074,-2.1607,0;2.3117,-2.2233,0;2.3744,-1.519,0;.609,-1.5853,0;-.1576,-.9431,0;-.0954,-1.6475,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;8.1761,6.5016,0;7.4115,5.8571,0;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;5.248,6.9761,0;6.6748,8.1788,0;
Duplicates	ChEBI190726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190726.sdf