CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20655 (7255)

Formula C₂₉H₅₂

MW 400.73

InChIKey GKBHKNPLNHLYHT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 6

Unbranched_Chain 2

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 12.43

logP 9.1339

PSA 0

MR 132.541

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.4318

PM7_Total_Energy_ev -4266.76715

PM7_Electronic_Energy_ev -46802.60633

PM7_Dipole_Debye 0.12066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.895

PM7_LUMO_Energy_ev 3.6

PM7_COSMO_Area_square_ang 445.23

PM7_COSMO_Volue_cubic_ang 585.91

PM7_Electron_Affinity_ev -3.6

PM7_Ionization_Energy_ev 9.895

PM7_Energy_Gap_ev 13.495

PM7_Global_Hardness_ev 6.7475

PM7_Global_Softness_ev 0.14820303816228234

PM7_Chemical_Potential_ev -3.1475

PM7_Electronigativity_ev 3.1475

PM7_Back_Donation_Energy_ev -1.686875

PM7_Electrophilicity_ev 0.7341056872915894

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

SMILES C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(CC)C(C)C)C)C

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

InChI 1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3

InChI_3D 1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1

AuxInfo 1/0/N:20,22,23,21,18,19,24,1,2,3,25,26,4,5,8,6,7,9,10,28,27,29,11,12,15,13,14,16,17/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;;;;;s20;;s25;s15s21s25;s22s23;s24s26s28;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;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;.6282,5.3708,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;1.3928,6.0153,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.3059,5.7532,0;.9504,4.9885,0;.2458,5.0486,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;1.715,5.633,0;1.0705,6.3976,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;2.4196,5.573,0;3.7085,4.0437,0;1.1306,7.1022,0;2.5397,6.9821,0;

Duplicates ChEBI20655;ChEBI20658;ChEBI20673;ChEBI20676;ChEBI188923_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.sdf

Formula	C₂₉H₅₂
MW	400.73
InChIKey	GKBHKNPLNHLYHT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	6
Unbranched_Chain	2
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	12.43
logP	9.1339
PSA	0
MR	132.541
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.4318
PM7_Total_Energy_ev	-4266.76715
PM7_Electronic_Energy_ev	-46802.60633
PM7_Dipole_Debye	0.12066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.895
PM7_LUMO_Energy_ev	3.6
PM7_COSMO_Area_square_ang	445.23
PM7_COSMO_Volue_cubic_ang	585.91
PM7_Electron_Affinity_ev	-3.6
PM7_Ionization_Energy_ev	9.895
PM7_Energy_Gap_ev	13.495
PM7_Global_Hardness_ev	6.7475
PM7_Global_Softness_ev	0.14820303816228234
PM7_Chemical_Potential_ev	-3.1475
PM7_Electronigativity_ev	3.1475
PM7_Back_Donation_Energy_ev	-1.686875
PM7_Electrophilicity_ev	0.7341056872915894
OPENEYE_Name	(5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R},4~{S})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(CC)C(C)C)C)C
Canonical_SMILES	CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCCC2)C
InChI	1/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3
InChI_3D	1S/C29H52/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h20-27H,7-19H2,1-6H3/t21-,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1
AuxInfo	1/0/N:20,22,23,21,18,19,24,1,2,3,25,26,4,5,8,6,7,9,10,28,27,29,11,12,15,13,14,16,17/E:(2,3)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;;;s6;s2;s7;s3s4;s5;s6s12;s7s12;s8;s9s11s14;s10s13s15;s16;s17;;;;;s20;;s25;s15s21s25;s22s23;s24s26s28;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;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:;0,1.0056,0;.8679,-.4977,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;.8679,1.5135,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;.6282,5.3708,0;4.8555,5.0105,0;2.2775,8.0689,0;.8684,8.1891,0;1.3928,6.0153,0;3.4464,5.1306,0;2.8019,5.8952,0;4.0908,4.366,0;1.5129,7.4244,0;2.1574,6.6598,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;.5458,1.8959,0;1.19,1.8959,0;3.1535,3.4072,0;3.796,3.4064,0;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;5.5408,3.4103,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.3059,5.7532,0;.9504,4.9885,0;.2458,5.0486,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.5998,7.6866,0;1.9553,8.4512,0;2.6598,8.3912,0;1.2507,8.5113,0;.4861,7.8668,0;.5462,8.5714,0;1.715,5.633,0;1.0705,6.3976,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1842,6.2175,0;2.4196,5.573,0;3.7085,4.0437,0;1.1306,7.1022,0;2.5397,6.9821,0;
Duplicates	ChEBI20655;ChEBI20658;ChEBI20673;ChEBI20676;ChEBI188923_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20655.sdf