CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36484 (11858)

Formula C₃₀H₅₂O

MW 428.74

InChIKey PNJBOAVCVAVRGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.67

logP 8.2488

PSA 20.23

MR 135.654

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.70469

PM7_Total_Energy_ev -4683.87797

PM7_Electronic_Energy_ev -54264.87733

PM7_Dipole_Debye 1.84847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev 3.219

PM7_COSMO_Area_square_ang 426.46

PM7_COSMO_Volue_cubic_ang 591.04

PM7_Electron_Affinity_ev -3.219

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 12.781

PM7_Global_Hardness_ev 6.3905

PM7_Global_Softness_ev 0.15648227838197323

PM7_Chemical_Potential_ev -3.1715

PM7_Electronigativity_ev 3.1715

PM7_Back_Donation_Energy_ev -1.597625

PM7_Electrophilicity_ev 0.786981632892575

OPENEYE_Name 2-[(3~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{S})-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-3-yl]propan-2-ol

SMILES C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)(C)O)C)C

Canonical_SMILES C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C

InChI 1/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3

InChI_3D 1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:26,27,28,29,22,23,24,25,1,2,3,6,4,5,11,7,10,8,9,16,12,15,13,14,21,30,17,18,19,20,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s4;s2;s3;s5;s6s12;s10s12s13;s7s14s15;s8s13;s9s14s19;s11s15;s17;s18;s19;s20;s21;s21;;;s16s28s29;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:;-2,3.4641,0;-1.5,2.5981,0;-.5,6.0622,0;1.5,2.5981,0;-3.0827,6.3986,0;-.5,.866,0;0,5.1962,0;1,3.4641,0;-2.9781,5.4041,0;1,0,0;-1.5,6.0622,0;-1.5,4.3301,0;-.5,2.5981,0;1,1.732,0;-2.1691,6.8053,0;-2,5.1962,0;0,1.7321,0;-.5,4.3301,0;0,3.4641,0;1.5,.866,0;-3.0286,3.7804,0;.5,.866,0;-1,3.4641,0;.5,2.5981,0;2.266,1.5088,0;2.8406,-.2589,0;-2.1781,8.8209,0;-3.5441,9.1869,0;-3.0441,8.3209,0;-3.9102,7.8209,0;.0868,-.4924,0;-.4698,-.171,0;-2.383,3.1427,0;-2.383,3.7855,0;-1.4132,2.1057,0;-1.9698,2.4271,0;-.5868,6.5546,0;-.0302,6.2332,0;1.883,2.9195,0;1.883,2.2767,0;-3.5717,6.2946,0;-3.2372,6.8741,0;-.883,.5446,0;-.883,1.1874,0;.383,5.5175,0;.383,4.8748,0;.9132,3.9565,0;1.4698,3.6351,0;-3.0304,4.9068,0;-3.4781,5.4041,0;1.4698,-.171,0;.9132,-.4924,0;-1.9973,6.0099,0;-1.25,4.7631,0;-.75,2.1651,0;.5,1.732,0;-1.7646,7.0992,0;-2.6241,3.4865,0;-3.4331,4.0743,0;-3.3225,3.3759,0;.067,.616,0;.933,1.116,0;.75,.433,0;-.567,3.2141,0;-1.433,3.7141,0;-1.25,3.0311,0;.067,2.3481,0;.933,2.8481,0;.75,2.1651,0;2.5874,1.1258,0;1.9446,1.8918,0;2.6491,1.8302,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5803,0;-2.4281,9.2539,0;-1.9281,8.3879,0;-1.7451,9.0709,0;-3.9771,8.9369,0;-3.1111,9.4369,0;-3.7941,9.6199,0;-4.3432,8.0709,0;

Duplicates ChEBI36484

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.sdf

Formula	C₃₀H₅₂O
MW	428.74
InChIKey	PNJBOAVCVAVRGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.67
logP	8.2488
PSA	20.23
MR	135.654
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.70469
PM7_Total_Energy_ev	-4683.87797
PM7_Electronic_Energy_ev	-54264.87733
PM7_Dipole_Debye	1.84847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	3.219
PM7_COSMO_Area_square_ang	426.46
PM7_COSMO_Volue_cubic_ang	591.04
PM7_Electron_Affinity_ev	-3.219
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	12.781
PM7_Global_Hardness_ev	6.3905
PM7_Global_Softness_ev	0.15648227838197323
PM7_Chemical_Potential_ev	-3.1715
PM7_Electronigativity_ev	3.1715
PM7_Back_Donation_Energy_ev	-1.597625
PM7_Electrophilicity_ev	0.786981632892575
OPENEYE_Name	2-[(3~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{S})-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-3-yl]propan-2-ol
SMILES	C1CC2(C3CCC4C5(CCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)(C)O)C)C
Canonical_SMILES	C[C@]12CC[C@@H]([C@@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C(O)(C)C
InChI	1/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3
InChI_3D	1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:26,27,28,29,22,23,24,25,1,2,3,6,4,5,11,7,10,8,9,16,12,15,13,14,21,30,17,18,19,20,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s4;s2;s3;s5;s6s12;s10s12s13;s7s14s15;s8s13;s9s14s19;s11s15;s17;s18;s19;s20;s21;s21;;;s16s28s29;s30;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:;-2,3.4641,0;-1.5,2.5981,0;-.5,6.0622,0;1.5,2.5981,0;-3.0827,6.3986,0;-.5,.866,0;0,5.1962,0;1,3.4641,0;-2.9781,5.4041,0;1,0,0;-1.5,6.0622,0;-1.5,4.3301,0;-.5,2.5981,0;1,1.732,0;-2.1691,6.8053,0;-2,5.1962,0;0,1.7321,0;-.5,4.3301,0;0,3.4641,0;1.5,.866,0;-3.0286,3.7804,0;.5,.866,0;-1,3.4641,0;.5,2.5981,0;2.266,1.5088,0;2.8406,-.2589,0;-2.1781,8.8209,0;-3.5441,9.1869,0;-3.0441,8.3209,0;-3.9102,7.8209,0;.0868,-.4924,0;-.4698,-.171,0;-2.383,3.1427,0;-2.383,3.7855,0;-1.4132,2.1057,0;-1.9698,2.4271,0;-.5868,6.5546,0;-.0302,6.2332,0;1.883,2.9195,0;1.883,2.2767,0;-3.5717,6.2946,0;-3.2372,6.8741,0;-.883,.5446,0;-.883,1.1874,0;.383,5.5175,0;.383,4.8748,0;.9132,3.9565,0;1.4698,3.6351,0;-3.0304,4.9068,0;-3.4781,5.4041,0;1.4698,-.171,0;.9132,-.4924,0;-1.9973,6.0099,0;-1.25,4.7631,0;-.75,2.1651,0;.5,1.732,0;-1.7646,7.0992,0;-2.6241,3.4865,0;-3.4331,4.0743,0;-3.3225,3.3759,0;.067,.616,0;.933,1.116,0;.75,.433,0;-.567,3.2141,0;-1.433,3.7141,0;-1.25,3.0311,0;.067,2.3481,0;.933,2.8481,0;.75,2.1651,0;2.5874,1.1258,0;1.9446,1.8918,0;2.6491,1.8302,0;3.162,.1242,0;2.5192,-.6419,0;3.2236,-.5803,0;-2.4281,9.2539,0;-1.9281,8.3879,0;-1.7451,9.0709,0;-3.9771,8.9369,0;-3.1111,9.4369,0;-3.7941,9.6199,0;-4.3432,8.0709,0;
Duplicates	ChEBI36484
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36484.sdf