CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189409 (103642)

Formula C₃₀H₅₂O₂

MW 444.74

InChIKey FNUXMEOWJVTJJE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.32

logP 7.2196

PSA 40.46

MR 136.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.54076

PM7_Total_Energy_ev -4979.13989

PM7_Electronic_Energy_ev -57120.87908

PM7_Dipole_Debye 2.96337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.675

PM7_LUMO_Energy_ev 2.991

PM7_COSMO_Area_square_ang 433.8

PM7_COSMO_Volue_cubic_ang 602.21

PM7_Electron_Affinity_ev -2.991

PM7_Ionization_Energy_ev 9.675

PM7_Energy_Gap_ev 12.666

PM7_Global_Hardness_ev 6.333

PM7_Global_Softness_ev 0.15790304752881731

PM7_Chemical_Potential_ev -3.342

PM7_Electronigativity_ev 3.342

PM7_Back_Donation_Energy_ev -1.58325

PM7_Electrophilicity_ev 0.8818067266698247

OPENEYE_Name (3~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-3-(1-hydroxy-1-methyl-ethyl)-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-9-ol

SMILES C1CC2C3(CCC(C(C3CCC2(C4(C1C5(CCC(C5CC4)C(C)(C)O)C)C)C)(C)C)O)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C

InChI 1/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3

InChI_3D 1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:26,27,28,29,22,23,24,25,1,2,5,3,4,6,9,10,7,8,15,11,14,12,13,16,21,30,17,18,19,20,31,32/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s5;s6;s3;s1;s2;s4;s5s11;s6;s9s11s12;s10s13s14;s7s12;s8s13s19;s14s16;s17;s18;s19;s20;s21;s21;;;s15s28s29;s16;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:;-.5,-.866,0;3,0,0;1,-3.4641,0;2,2.4049,0;-2,-3.4641,0;2.5,-.866,0;1.5,-2.5981,0;1.191,1.8171,0;-1.5,-2.5981,0;2.5,.866,0;1,0,0;0,-1.7321,0;0,-3.4641,0;2.809,1.8171,0;-1.5,-4.3301,0;1.5,.866,0;-.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;-.5,-4.3301,0;2,0,0;-1,-3.4641,0;.5,-.866,0;.5,-2.5981,0;.4397,-4.6721,0;-.8039,-6.0535,0;4.55,2.8326,0;4.184,4.1987,0;3.684,3.3326,0;-3.1445,-4.9287,0;2.818,3.8326,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;3.383,.3214,0;3.383,-.3214,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.6654,2.7764,0;2.3346,2.7764,0;-2.383,-3.7855,0;-2.383,-3.1427,0;2.9698,-1.037,0;2.4132,-1.3584,0;1.883,-2.2767,0;1.883,-2.9195,0;.7342,1.6137,0;.941,2.2501,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;2.2061,1.2705,0;.75,.433,0;-.5,-1.7321,0;-.5,-3.4641,0;3.2658,1.6137,0;-1.4132,-4.8225,0;2.433,.25,0;1.567,-.25,0;2.25,-.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.25,-3.8971,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;.933,-2.8481,0;.067,-2.3481,0;.25,-3.0311,0;.2687,-5.142,0;.6107,-4.2023,0;.9095,-4.8432,0;-.3115,-6.1404,0;-1.2963,-5.9667,0;-.8907,-6.5459,0;4.3,2.3996,0;4.9831,2.5826,0;4.8,3.2656,0;4.617,3.9487,0;4.434,4.6317,0;3.751,4.4487,0;-3.2313,-5.4211,0;2.818,4.3326,0;

Duplicates ChEBI189409

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.sdf

Formula	C₃₀H₅₂O₂
MW	444.74
InChIKey	FNUXMEOWJVTJJE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.32
logP	7.2196
PSA	40.46
MR	136.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.54076
PM7_Total_Energy_ev	-4979.13989
PM7_Electronic_Energy_ev	-57120.87908
PM7_Dipole_Debye	2.96337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.675
PM7_LUMO_Energy_ev	2.991
PM7_COSMO_Area_square_ang	433.8
PM7_COSMO_Volue_cubic_ang	602.21
PM7_Electron_Affinity_ev	-2.991
PM7_Ionization_Energy_ev	9.675
PM7_Energy_Gap_ev	12.666
PM7_Global_Hardness_ev	6.333
PM7_Global_Softness_ev	0.15790304752881731
PM7_Chemical_Potential_ev	-3.342
PM7_Electronigativity_ev	3.342
PM7_Back_Donation_Energy_ev	-1.58325
PM7_Electrophilicity_ev	0.8818067266698247
OPENEYE_Name	(3~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{S})-3-(1-hydroxy-1-methyl-ethyl)-5~{a},5~{b},8,8,11~{a},13~{b}-hexamethyl-1,2,3,3~{a},4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a}-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILES	C1CC2C3(CCC(C(C3CCC2(C4(C1C5(CCC(C5CC4)C(C)(C)O)C)C)C)(C)C)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H]1C(O)(C)C)C)C
InChI	1/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3
InChI_3D	1S/C30H52O2/c1-25(2)21-13-18-30(8)23(28(21,6)16-14-24(25)31)10-9-22-27(5)15-11-19(26(3,4)32)20(27)12-17-29(22,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:26,27,28,29,22,23,24,25,1,2,5,3,4,6,9,10,7,8,15,11,14,12,13,16,21,30,17,18,19,20,31,32/E:(1,2)(3,4)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;s3;s4;s5;s6;s3;s1;s2;s4;s5s11;s6;s9s11s12;s10s13s14;s7s12;s8s13s19;s14s16;s17;s18;s19;s20;s21;s21;;;s15s28s29;s16;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s31;s32;/rC:;-.5,-.866,0;3,0,0;1,-3.4641,0;2,2.4049,0;-2,-3.4641,0;2.5,-.866,0;1.5,-2.5981,0;1.191,1.8171,0;-1.5,-2.5981,0;2.5,.866,0;1,0,0;0,-1.7321,0;0,-3.4641,0;2.809,1.8171,0;-1.5,-4.3301,0;1.5,.866,0;-.5,-2.5981,0;1.5,-.866,0;1,-1.7321,0;-.5,-4.3301,0;2,0,0;-1,-3.4641,0;.5,-.866,0;.5,-2.5981,0;.4397,-4.6721,0;-.8039,-6.0535,0;4.55,2.8326,0;4.184,4.1987,0;3.684,3.3326,0;-3.1445,-4.9287,0;2.818,3.8326,0;-.4698,.171,0;.0868,.4924,0;-.883,-1.1874,0;-.883,-.5446,0;3.383,.3214,0;3.383,-.3214,0;1.4698,-3.6351,0;.9132,-3.9565,0;1.6654,2.7764,0;2.3346,2.7764,0;-2.383,-3.7855,0;-2.383,-3.1427,0;2.9698,-1.037,0;2.4132,-1.3584,0;1.883,-2.2767,0;1.883,-2.9195,0;.7342,1.6137,0;.941,2.2501,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;2.2061,1.2705,0;.75,.433,0;-.5,-1.7321,0;-.5,-3.4641,0;3.2658,1.6137,0;-1.4132,-4.8225,0;2.433,.25,0;1.567,-.25,0;2.25,-.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;-1.25,-3.8971,0;.5,-.366,0;.5,-1.366,0;0,-.866,0;.933,-2.8481,0;.067,-2.3481,0;.25,-3.0311,0;.2687,-5.142,0;.6107,-4.2023,0;.9095,-4.8432,0;-.3115,-6.1404,0;-1.2963,-5.9667,0;-.8907,-6.5459,0;4.3,2.3996,0;4.9831,2.5826,0;4.8,3.2656,0;4.617,3.9487,0;4.434,4.6317,0;3.751,4.4487,0;-3.2313,-5.4211,0;2.818,4.3326,0;
Duplicates	ChEBI189409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189409.sdf