CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36483 (11857)

Formula C₃₀H₅₄

MW 414.76

InChIKey OORMXZNMRWBSTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 8

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 13.12

logP 9.524

PSA 0

MR 136.828

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.3021

PM7_Total_Energy_ev -4415.8386

PM7_Electronic_Energy_ev -49985.89433

PM7_Dipole_Debye 0.11493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.734

PM7_LUMO_Energy_ev 3.588

PM7_COSMO_Area_square_ang 452.6

PM7_COSMO_Volue_cubic_ang 598.67

PM7_Electron_Affinity_ev -3.588

PM7_Ionization_Energy_ev 9.734

PM7_Energy_Gap_ev 13.322

PM7_Global_Hardness_ev 6.661

PM7_Global_Softness_ev 0.1501276084671971

PM7_Chemical_Potential_ev -3.073

PM7_Electronigativity_ev 3.073

PM7_Back_Donation_Energy_ev -1.66525

PM7_Electrophilicity_ev 0.7088521993694641

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene

SMILES C1CC2(C3CCC4C(CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCCC(C)C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C

InChI 1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3

InChI_3D 1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1

AuxInfo 1/0/N:24,25,23,21,22,19,18,20,26,1,28,27,2,3,5,4,9,6,8,7,30,29,13,10,12,11,17,15,14,16/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;s1;s2;s3;s4;s5s10;s8s10;s6s11s12;s7s11s14;s9s12;s14;s15;s16;s17;s17;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s28;s29;s30;/rC:0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;.8679,1.5135,0;3.4748,.0023,0;6.0915,1.5061,0;;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;

Duplicates ChEBI36483;ChEBI36488

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.sdf

Formula	C₃₀H₅₄
MW	414.76
InChIKey	OORMXZNMRWBSTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	8
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	13.12
logP	9.524
PSA	0
MR	136.828
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.3021
PM7_Total_Energy_ev	-4415.8386
PM7_Electronic_Energy_ev	-49985.89433
PM7_Dipole_Debye	0.11493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.734
PM7_LUMO_Energy_ev	3.588
PM7_COSMO_Area_square_ang	452.6
PM7_COSMO_Volue_cubic_ang	598.67
PM7_Electron_Affinity_ev	-3.588
PM7_Ionization_Energy_ev	9.734
PM7_Energy_Gap_ev	13.322
PM7_Global_Hardness_ev	6.661
PM7_Global_Softness_ev	0.1501276084671971
PM7_Chemical_Potential_ev	-3.073
PM7_Electronigativity_ev	3.073
PM7_Back_Donation_Energy_ev	-1.66525
PM7_Electrophilicity_ev	0.7088521993694641
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S},17~{R})-17-[(1~{R})-1,5-dimethylhexyl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1CC2(C3CCC4C(CCC4(C3(CCC2C(C1)(C)C)C)C)C(C)CCCC(C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@]2([C@H]1CC[C@@H]1[C@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C)C)C
InChI	1/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3
InChI_3D	1S/C30H54/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h21-26H,9-20H2,1-8H3/t22-,23-,24+,25+,26+,28+,29+,30+/m1/s1
AuxInfo	1/0/N:24,25,23,21,22,19,18,20,26,1,28,27,2,3,5,4,9,6,8,7,30,29,13,10,12,11,17,15,14,16/E:(1,2)(4,5)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;s1;s2;s3;s4;s5s10;s8s10;s6s11s12;s7s11s14;s9s12;s14;s15;s16;s17;s17;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s28;s29;s30;/rC:0,1.0056,0;3.4743,3.0237,0;2.5967,2.5196,0;2.6037,-.4989,0;6.0928,2.5162,0;.8679,1.5135,0;3.4748,.0023,0;6.0915,1.5061,0;;4.349,2.5184,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;4.3477,1.5084,0;1.7358,1.0056,0;3.4759,1.0071,0;.8679,-.4977,0;4.605,.5421,0;2.6037,.5088,0;3.4769,2.0071,0;1.5096,-1.2646,0;-.256,-1.8391,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;4.8555,5.0105,0;6.3847,6.2994,0;4.0908,4.366,0;7.1493,6.9439,0;-.4922,.9178,0;-.1728,1.4748,0;3.1535,3.4072,0;3.796,3.4064,0;2.1045,2.4317,0;2.4257,2.9894,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.1701,-.4702,0;-.4925,.0863,0;4.7826,2.2695,0;2.1669,1.76,0;1.3044,.2505,0;5.5408,3.4103,0;5.0882,.6707,0;4.1219,.4134,0;4.7337,.0589,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;2.9769,2.0076,0;3.9769,2.0066,0;3.4773,2.5071,0;1.8931,-.9438,0;1.1261,-1.5855,0;1.8305,-1.6481,0;-.6392,-1.518,0;.1273,-2.1602,0;-.5771,-2.2224,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;4.5332,5.3928,0;5.1777,4.6282,0;6.7069,5.9171,0;6.0625,6.6817,0;3.7085,4.0437,0;6.8271,7.3262,0;
Duplicates	ChEBI36483;ChEBI36488
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36483.sdf