CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36485 (11859)

Formula C₃₀H₅₂

MW 412.74

InChIKey NKMDIWKRKQFYPH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 12.57

logP 9.1339

PSA 0

MR 134.454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.15319

PM7_Total_Energy_ev -4388.91513

PM7_Electronic_Energy_ev -51616.76463

PM7_Dipole_Debye 0.15478

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.671

PM7_LUMO_Energy_ev 3.547

PM7_COSMO_Area_square_ang 419.43

PM7_COSMO_Volue_cubic_ang 583.23

PM7_Electron_Affinity_ev -3.547

PM7_Ionization_Energy_ev 9.671

PM7_Energy_Gap_ev 13.218

PM7_Global_Hardness_ev 6.609

PM7_Global_Softness_ev 0.15130882130428203

PM7_Chemical_Potential_ev -3.062

PM7_Electronigativity_ev 3.062

PM7_Back_Donation_Energy_ev -1.65225

PM7_Electrophilicity_ev 0.7093239521864124

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

SMILES C1CC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)C(C)C)C

Canonical_SMILES CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C

InChI 1/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3

InChI_3D 1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:28,29,26,27,22,24,23,25,1,2,3,5,4,11,6,8,7,9,10,30,16,12,14,13,15,21,17,19,18,20/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;;s9;s1;s2;s3;s4;s12;s5s15;s8s9s15;s10s12;s6s13s14;s7s13s18;s11s14;s17;s18;s19;s20;s21;s21;;;s16s28s29;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;s30;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-6.3986,0;-.5,-.866,0;1,-3.4641,0;-2.1691,-6.8053,0;-.5,-6.0622,0;0,-5.1962,0;1,0,0;-1.5,-4.3301,0;-.5,-2.5981,0;1,-1.732,0;-2,-5.1962,0;-2.9781,-5.4041,0;-1.5,-6.0622,0;-.5,-4.3301,0;0,-1.7321,0;0,-3.4641,0;1.5,-.866,0;-.7882,-7.6609,0;-1,-3.4641,0;.5,-2.5981,0;.875,-4.9796,0;2.8406,.2589,0;2.8406,-1.9909,0;-4.7281,-4.4041,0;-5.7281,-5.4041,0;-4.7281,-5.4041,0;-.4698,.171,0;.0868,.4924,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;1.883,-2.2767,0;1.883,-2.9195,0;-3.2372,-6.8741,0;-3.5717,-6.2946,0;-.883,-1.1874,0;-.883,-.5446,0;1.4698,-3.6351,0;.9132,-3.9565,0;-1.7646,-7.0992,0;-2.4191,-7.2383,0;-.0302,-6.2332,0;-.5868,-6.5546,0;.383,-4.8748,0;.383,-5.5175,0;.9132,.4924,0;1.4698,.171,0;-1.25,-4.7631,0;-.75,-2.1651,0;.75,-1.299,0;-2.2939,-4.7916,0;-3.0304,-4.9068,0;-1.245,-7.8643,0;-.3314,-7.4575,0;-.5848,-8.1177,0;-.567,-3.2141,0;-1.433,-3.7141,0;-1.25,-3.0311,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.442,-5.2296,0;1.308,-4.7296,0;1.125,-5.4127,0;3.162,-.1242,0;2.5192,.6419,0;3.2236,.5803,0;3.162,-1.6079,0;2.5192,-2.3739,0;3.2236,-2.3123,0;-4.2281,-4.4041,0;-5.2281,-4.4041,0;-4.7281,-3.9041,0;-5.7281,-4.9041,0;-5.7281,-5.9041,0;-6.2281,-5.4041,0;-4.7281,-5.9041,0;

Duplicates ChEBI36485

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	NKMDIWKRKQFYPH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	12.57
logP	9.1339
PSA	0
MR	134.454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.15319
PM7_Total_Energy_ev	-4388.91513
PM7_Electronic_Energy_ev	-51616.76463
PM7_Dipole_Debye	0.15478
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.671
PM7_LUMO_Energy_ev	3.547
PM7_COSMO_Area_square_ang	419.43
PM7_COSMO_Volue_cubic_ang	583.23
PM7_Electron_Affinity_ev	-3.547
PM7_Ionization_Energy_ev	9.671
PM7_Energy_Gap_ev	13.218
PM7_Global_Hardness_ev	6.609
PM7_Global_Softness_ev	0.15130882130428203
PM7_Chemical_Potential_ev	-3.062
PM7_Electronigativity_ev	3.062
PM7_Back_Donation_Energy_ev	-1.65225
PM7_Electrophilicity_ev	0.7093239521864124
OPENEYE_Name	(1~{S},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{S},11~{a}~{S},11~{b}~{R},13~{a}~{R},13~{b}~{R})-1-isopropyl-3~{a},5~{a},5~{b},8,8,11~{a}-hexamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene
SMILES	C1CC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)C(C)C)C
Canonical_SMILES	CC([C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@H]3[C@@]([C@]1(C)CC2)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C)C
InChI	1/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3
InChI_3D	1S/C30H52/c1-20(2)21-12-16-27(5)18-19-29(7)22(25(21)27)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t21-,22+,23-,24+,25+,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:28,29,26,27,22,24,23,25,1,2,3,5,4,11,6,8,7,9,10,30,16,12,14,13,15,21,17,19,18,20/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;;s9;s1;s2;s3;s4;s12;s5s15;s8s9s15;s10s12;s6s13s14;s7s13s18;s11s14;s17;s18;s19;s20;s21;s21;;;s16s28s29;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;s30;/rC:;-2,-3.4641,0;-1.5,-2.5981,0;1.5,-2.5981,0;-3.0827,-6.3986,0;-.5,-.866,0;1,-3.4641,0;-2.1691,-6.8053,0;-.5,-6.0622,0;0,-5.1962,0;1,0,0;-1.5,-4.3301,0;-.5,-2.5981,0;1,-1.732,0;-2,-5.1962,0;-2.9781,-5.4041,0;-1.5,-6.0622,0;-.5,-4.3301,0;0,-1.7321,0;0,-3.4641,0;1.5,-.866,0;-.7882,-7.6609,0;-1,-3.4641,0;.5,-2.5981,0;.875,-4.9796,0;2.8406,.2589,0;2.8406,-1.9909,0;-4.7281,-4.4041,0;-5.7281,-5.4041,0;-4.7281,-5.4041,0;-.4698,.171,0;.0868,.4924,0;-2.383,-3.7855,0;-2.383,-3.1427,0;-1.9698,-2.4271,0;-1.4132,-2.1057,0;1.883,-2.2767,0;1.883,-2.9195,0;-3.2372,-6.8741,0;-3.5717,-6.2946,0;-.883,-1.1874,0;-.883,-.5446,0;1.4698,-3.6351,0;.9132,-3.9565,0;-1.7646,-7.0992,0;-2.4191,-7.2383,0;-.0302,-6.2332,0;-.5868,-6.5546,0;.383,-4.8748,0;.383,-5.5175,0;.9132,.4924,0;1.4698,.171,0;-1.25,-4.7631,0;-.75,-2.1651,0;.75,-1.299,0;-2.2939,-4.7916,0;-3.0304,-4.9068,0;-1.245,-7.8643,0;-.3314,-7.4575,0;-.5848,-8.1177,0;-.567,-3.2141,0;-1.433,-3.7141,0;-1.25,-3.0311,0;.067,-2.8481,0;.933,-2.3481,0;.75,-3.0311,0;.442,-5.2296,0;1.308,-4.7296,0;1.125,-5.4127,0;3.162,-.1242,0;2.5192,.6419,0;3.2236,.5803,0;3.162,-1.6079,0;2.5192,-2.3739,0;3.2236,-2.3123,0;-4.2281,-4.4041,0;-5.2281,-4.4041,0;-4.7281,-3.9041,0;-5.7281,-4.9041,0;-5.7281,-5.9041,0;-6.2281,-5.4041,0;-4.7281,-5.9041,0;
Duplicates	ChEBI36485
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36485.sdf