CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4648 (1859)

Formula C₃₀H₅₀

MW 410.72

InChIKey HHXYJYBYNZMZKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 84

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 11.96

logP 9.054

PSA 0

MR 133.98

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.11233

PM7_Total_Energy_ev -4360.88903

PM7_Electronic_Energy_ev -50383.15672

PM7_Dipole_Debye 0.90657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.428

PM7_LUMO_Energy_ev 1.371

PM7_COSMO_Area_square_ang 417.78

PM7_COSMO_Volue_cubic_ang 575.85

PM7_Electron_Affinity_ev -1.371

PM7_Ionization_Energy_ev 9.428

PM7_Energy_Gap_ev 10.799

PM7_Global_Hardness_ev 5.3995

PM7_Global_Softness_ev 0.18520233354940271

PM7_Chemical_Potential_ev -4.0285

PM7_Electronigativity_ev 4.0285

PM7_Back_Donation_Energy_ev -1.349875

PM7_Electrophilicity_ev 1.5028069497175665

OPENEYE_Name (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})-3-isopropenyl-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]chrysene

SMILES C=C(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C

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

InChI 1/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3

InChI_3D 1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1

AuxInfo 1/0/N:1,24,29,30,25,26,27,28,3,5,6,4,7,8,13,9,10,11,12,2,14,15,18,16,17,23,19,20,21,22/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s3;s4;s7;s8;s3;s2s4;s7s14;s5;s6;s8;s10s15s16;s9s17s18;s11s16;s12s17s21;s13s18;s2;s19;s20;s21;s22;s23;s23;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;1,0,0;3.6691,7.6713,0;.5865,1.2728,0;1.6691,4.2072,0;2.1691,5.0733,0;3.1691,1.6092,0;5.1691,5.0733,0;3.1691,6.8053,0;.691,2.2673,0;3.6691,2.4752,0;4.6691,4.2072,0;4.6691,7.6713,0;1.5,.866,0;2.1691,1.6092,0;2.1691,3.3412,0;3.1691,5.0733,0;4.6691,5.9393,0;1.6691,2.4752,0;3.6691,5.9393,0;3.1691,3.3412,0;3.6691,4.2072,0;5.1691,6.8053,0;1.5,-.866,0;.6405,3.891,0;4.1691,6.8053,0;2.6691,4.2072,0;4.1691,5.0733,0;6.5097,5.6804,0;6.5097,7.9302,0;-.25,-.433,0;-.25,.433,0;3.756,8.1638,0;3.1993,7.8424,0;.0974,1.3767,0;.4319,.7972,0;1.2861,4.5286,0;1.2861,3.8859,0;2.256,5.5657,0;1.6993,5.2443,0;3.0823,1.1168,0;3.639,1.4382,0;5.5522,4.7519,0;5.5522,5.3947,0;2.7861,7.1267,0;2.7861,6.4839,0;.6387,2.7645,0;.191,2.2673,0;4.0522,2.1538,0;4.0522,2.7966,0;4.5823,3.7148,0;5.139,4.0362,0;5.139,7.8424,0;4.5823,8.1638,0;1.9045,.5721,0;1.6719,1.6614,0;2.4191,2.9082,0;2.9191,5.5063,0;4.4191,6.3723,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.045,4.1849,0;.236,3.5971,0;.3466,4.2955,0;3.7361,7.0553,0;4.6021,6.5553,0;4.4191,7.2383,0;3.1021,4.4572,0;2.2361,3.9572,0;2.4191,4.6403,0;4.6021,4.8233,0;3.7361,5.3233,0;4.4191,5.5063,0;6.1883,5.2974,0;6.8311,6.0635,0;6.8927,5.3591,0;6.8311,7.5472,0;6.1883,8.3132,0;6.8927,8.2516,0;

Duplicates ChEBI4648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.sdf

Formula	C₃₀H₅₀
MW	410.72
InChIKey	HHXYJYBYNZMZKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	84
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	11.96
logP	9.054
PSA	0
MR	133.98
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.11233
PM7_Total_Energy_ev	-4360.88903
PM7_Electronic_Energy_ev	-50383.15672
PM7_Dipole_Debye	0.90657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.428
PM7_LUMO_Energy_ev	1.371
PM7_COSMO_Area_square_ang	417.78
PM7_COSMO_Volue_cubic_ang	575.85
PM7_Electron_Affinity_ev	-1.371
PM7_Ionization_Energy_ev	9.428
PM7_Energy_Gap_ev	10.799
PM7_Global_Hardness_ev	5.3995
PM7_Global_Softness_ev	0.18520233354940271
PM7_Chemical_Potential_ev	-4.0285
PM7_Electronigativity_ev	4.0285
PM7_Back_Donation_Energy_ev	-1.349875
PM7_Electrophilicity_ev	1.5028069497175665
OPENEYE_Name	(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})-3-isopropenyl-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]chrysene
SMILES	C=C(C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)C
Canonical_SMILES	CC(=C)[C@H]1CC[C@]2([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
InChI	1/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3
InChI_3D	1S/C30H50/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h21-25H,1,9-19H2,2-8H3/t21-,22+,23+,24-,25-,27+,28+,29-,30-/m1/s1
AuxInfo	1/0/N:1,24,29,30,25,26,27,28,3,5,6,4,7,8,13,9,10,11,12,2,14,15,18,16,17,23,19,20,21,22/E:(3,4)/rA:80cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s3;s4;s7;s8;s3;s2s4;s7s14;s5;s6;s8;s10s15s16;s9s17s18;s11s16;s12s17s21;s13s18;s2;s19;s20;s21;s22;s23;s23;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;1,0,0;3.6691,7.6713,0;.5865,1.2728,0;1.6691,4.2072,0;2.1691,5.0733,0;3.1691,1.6092,0;5.1691,5.0733,0;3.1691,6.8053,0;.691,2.2673,0;3.6691,2.4752,0;4.6691,4.2072,0;4.6691,7.6713,0;1.5,.866,0;2.1691,1.6092,0;2.1691,3.3412,0;3.1691,5.0733,0;4.6691,5.9393,0;1.6691,2.4752,0;3.6691,5.9393,0;3.1691,3.3412,0;3.6691,4.2072,0;5.1691,6.8053,0;1.5,-.866,0;.6405,3.891,0;4.1691,6.8053,0;2.6691,4.2072,0;4.1691,5.0733,0;6.5097,5.6804,0;6.5097,7.9302,0;-.25,-.433,0;-.25,.433,0;3.756,8.1638,0;3.1993,7.8424,0;.0974,1.3767,0;.4319,.7972,0;1.2861,4.5286,0;1.2861,3.8859,0;2.256,5.5657,0;1.6993,5.2443,0;3.0823,1.1168,0;3.639,1.4382,0;5.5522,4.7519,0;5.5522,5.3947,0;2.7861,7.1267,0;2.7861,6.4839,0;.6387,2.7645,0;.191,2.2673,0;4.0522,2.1538,0;4.0522,2.7966,0;4.5823,3.7148,0;5.139,4.0362,0;5.139,7.8424,0;4.5823,8.1638,0;1.9045,.5721,0;1.6719,1.6614,0;2.4191,2.9082,0;2.9191,5.5063,0;4.4191,6.3723,0;1.933,-.616,0;1.067,-1.116,0;1.75,-1.299,0;1.045,4.1849,0;.236,3.5971,0;.3466,4.2955,0;3.7361,7.0553,0;4.6021,6.5553,0;4.4191,7.2383,0;3.1021,4.4572,0;2.2361,3.9572,0;2.4191,4.6403,0;4.6021,4.8233,0;3.7361,5.3233,0;4.4191,5.5063,0;6.1883,5.2974,0;6.8311,6.0635,0;6.8927,5.3591,0;6.8311,7.5472,0;6.1883,8.3132,0;6.8927,8.2516,0;
Duplicates	ChEBI4648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4648.sdf