CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189079_s0 (103334)

Formula C₂₈H₄₈

MW 384.69

InChIKey UZBSAVZYILSDDH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 5

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 11.27

logP 8.6639

PSA 0

MR 127.26

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.18454

PM7_Total_Energy_ev -4089.33472

PM7_Electronic_Energy_ev -43996.19692

PM7_Dipole_Debye 0.89451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 1.271

PM7_COSMO_Area_square_ang 428.62

PM7_COSMO_Volue_cubic_ang 560.8

PM7_Electron_Affinity_ev -1.271

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev -4.198

PM7_Electronigativity_ev 4.198

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 1.61119071128177

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

SMILES C=C(C)C(C)CCC(C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C

Canonical_SMILES C[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/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3

InChI_3D 1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3/t20-,21-,22-,23+,24+,25-,26+,27+,28-/m0/s1

AuxInfo 1/0/N:1,20,23,24,21,22,3,4,5,25,26,6,7,10,8,9,11,12,2,27,28,13,14,17,15,16,18,19/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;;;s8;s4;s9;s5s6;s7;s8s14;s9s14;s10;s11s13s16;s12s15s17;s2;s18;s19;;;;s25;s2s23s25;s17s24s26;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;/rC:1.8528,8.3649,0;1.5129,7.4244,0;;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;.5285,7.2486,0;2.6037,.5088,0;5.2163,2.0206,0;2.922,7.3043,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;2.345,8.4528,0;1.5306,8.7472,0;-.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;.4406,7.7408,0;.6164,6.7564,0;.0363,7.1607,0;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;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;3.7085,4.0437,0;

Duplicates ChEBI189079_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.sdf

Formula	C₂₈H₄₈
MW	384.69
InChIKey	UZBSAVZYILSDDH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	5
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	11.27
logP	8.6639
PSA	0
MR	127.26
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.18454
PM7_Total_Energy_ev	-4089.33472
PM7_Electronic_Energy_ev	-43996.19692
PM7_Dipole_Debye	0.89451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	1.271
PM7_COSMO_Area_square_ang	428.62
PM7_COSMO_Volue_cubic_ang	560.8
PM7_Electron_Affinity_ev	-1.271
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	-4.198
PM7_Electronigativity_ev	4.198
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	1.61119071128177
OPENEYE_Name	(5~{S},8~{S},9~{R},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-17-[(1~{S},4~{S})-1,4,5-trimethylhex-5-enyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C=C(C)C(C)CCC(C1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)C
Canonical_SMILES	C[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/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3
InChI_3D	1S/C28H48/c1-19(2)20(3)10-11-21(4)24-14-15-25-23-13-12-22-9-7-8-17-27(22,5)26(23)16-18-28(24,25)6/h20-26H,1,7-18H2,2-6H3/t20-,21-,22-,23+,24+,25-,26+,27+,28-/m0/s1
AuxInfo	1/0/N:1,20,23,24,21,22,3,4,5,25,26,6,7,10,8,9,11,12,2,27,28,13,14,17,15,16,18,19/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s3;;s6;;;s8;s4;s9;s5s6;s7;s8s14;s9s14;s10;s11s13s16;s12s15s17;s2;s18;s19;;;;s25;s2s23s25;s17s24s26;s1;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;/rC:1.8528,8.3649,0;1.5129,7.4244,0;;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;.5285,7.2486,0;2.6037,.5088,0;5.2163,2.0206,0;2.922,7.3043,0;4.8555,5.0105,0;2.8019,5.8952,0;3.4464,5.1306,0;2.1574,6.6598,0;4.0908,4.366,0;2.345,8.4528,0;1.5306,8.7472,0;-.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;.4406,7.7408,0;.6164,6.7564,0;.0363,7.1607,0;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;2.5998,7.6866,0;3.2442,6.922,0;3.3043,7.6266,0;4.5332,5.3928,0;5.2378,5.3327,0;5.1777,4.6282,0;2.4196,5.573,0;3.1842,6.2175,0;3.8287,5.4528,0;3.0641,4.8083,0;1.7751,6.3376,0;3.7085,4.0437,0;
Duplicates	ChEBI189079_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189079_s0.sdf