CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35525 (11547)

Formula C₁₇H₂₈

MW 232.41

InChIKey UACIBCPNAKBWHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 17

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 6

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 6.65

logP 5.0291

PSA 0

MR 75.377

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.61541

PM7_Total_Energy_ev -2467.83678

PM7_Electronic_Energy_ev -20346.36175

PM7_Dipole_Debye 0.0913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.12

PM7_LUMO_Energy_ev 3.587

PM7_COSMO_Area_square_ang 273.88

PM7_COSMO_Volue_cubic_ang 324.42

PM7_Electron_Affinity_ev -3.587

PM7_Ionization_Energy_ev 10.12

PM7_Energy_Gap_ev 13.707

PM7_Global_Hardness_ev 6.8535

PM7_Global_Softness_ev 0.14591084847158386

PM7_Chemical_Potential_ev -3.2665

PM7_Electronigativity_ev 3.2665

PM7_Back_Donation_Energy_ev -1.713375

PM7_Electrophilicity_ev 0.7784359998540892

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

SMILES C1CCC2C(C1)CCC3C2CCC4C3CCC4

Canonical_SMILES C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CCC2

InChI 1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2

InChI_3D 1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1

AuxInfo 1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14,15,17,16/rA:45cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;;;s8;s9;s4s8;s6s9;s5s12;s7s13;s10s15;s11s14s16;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;s17;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;.8679,1.5135,0;5.2187,3.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;2.5967,2.5196,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;5.5408,3.4103,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;1.3044,.2505,0;4.7826,2.2695,0;2.1697,.7572,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;

Duplicates ChEBI35525;ChEBI35527

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.sdf

Formula	C₁₇H₂₈
MW	232.41
InChIKey	UACIBCPNAKBWHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	17
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	6
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	6.65
logP	5.0291
PSA	0
MR	75.377
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.61541
PM7_Total_Energy_ev	-2467.83678
PM7_Electronic_Energy_ev	-20346.36175
PM7_Dipole_Debye	0.0913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.12
PM7_LUMO_Energy_ev	3.587
PM7_COSMO_Area_square_ang	273.88
PM7_COSMO_Volue_cubic_ang	324.42
PM7_Electron_Affinity_ev	-3.587
PM7_Ionization_Energy_ev	10.12
PM7_Energy_Gap_ev	13.707
PM7_Global_Hardness_ev	6.8535
PM7_Global_Softness_ev	0.14591084847158386
PM7_Chemical_Potential_ev	-3.2665
PM7_Electronigativity_ev	3.2665
PM7_Back_Donation_Energy_ev	-1.713375
PM7_Electrophilicity_ev	0.7784359998540892
OPENEYE_Name	(5~{R},8~{S},9~{R},10~{S},13~{S},14~{R})-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1~{H}-cyclopenta[a]phenanthrene
SMILES	C1CCC2C(C1)CCC3C2CCC4C3CCC4
Canonical_SMILES	C1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@H]2[C@H]1CCC2
InChI	1/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2
InChI_3D	1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2/t12-,13+,14+,15-,16-,17+/m1/s1
AuxInfo	1/0/N:1,2,3,4,6,5,7,8,9,10,11,12,13,14,15,17,16/rA:45cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;s3;s3;;;s8;s9;s4s8;s6s9;s5s12;s7s13;s10s15;s11s14s16;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;s17;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;.8679,1.5135,0;5.2187,3.0279,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4743,3.0237,0;3.4748,.0023,0;2.5967,2.5196,0;1.7371,0,0;4.349,2.5184,0;1.7358,1.0056,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9178,0;-.1728,1.4748,0;6.2659,2.9853,0;6.585,2.428,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;5.5408,3.4103,0;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.1535,3.4072,0;3.796,3.4064,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;1.3044,.2505,0;4.7826,2.2695,0;2.1697,.7572,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;
Duplicates	ChEBI35525;ChEBI35527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35525.sdf