CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20659 (7256)

Formula C₁₉H₃₂

MW 260.46

InChIKey QZLYKIGBANMMBK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 0

Unbranched_Chain 1

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 7.89

logP 5.8093

PSA 0

MR 84.471

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.8942

PM7_Total_Energy_ev -2767.49464

PM7_Electronic_Energy_ev -25216.09518

PM7_Dipole_Debye 0.1768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev 3.676

PM7_COSMO_Area_square_ang 288.65

PM7_COSMO_Volue_cubic_ang 365.91

PM7_Electron_Affinity_ev -3.676

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 13.618

PM7_Global_Hardness_ev 6.809

PM7_Global_Softness_ev 0.146864444118079

PM7_Chemical_Potential_ev -3.133

PM7_Electronigativity_ev 3.133

PM7_Back_Donation_Energy_ev -1.70225

PM7_Electrophilicity_ev 0.7207878543104714

OPENEYE_Name (5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-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(C3CCC4)C)C

Canonical_SMILES C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C

InChI 1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3

InChI_3D 1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17/rA:51cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s6;;s2;s3;s8;s4s6;s7;s5s13;s8s13;s10s11s14;s9s12s15;s16;s17;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;s18;s18;s18;s19;s19;s19;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;.8679,1.5135,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;5.5408,3.4103,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;

Duplicates ChEBI20659;ChEBI28859;ChEBI35509_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.sdf

Formula	C₁₉H₃₂
MW	260.46
InChIKey	QZLYKIGBANMMBK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	0
Unbranched_Chain	1
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	7.89
logP	5.8093
PSA	0
MR	84.471
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.8942
PM7_Total_Energy_ev	-2767.49464
PM7_Electronic_Energy_ev	-25216.09518
PM7_Dipole_Debye	0.1768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	3.676
PM7_COSMO_Area_square_ang	288.65
PM7_COSMO_Volue_cubic_ang	365.91
PM7_Electron_Affinity_ev	-3.676
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	13.618
PM7_Global_Hardness_ev	6.809
PM7_Global_Softness_ev	0.146864444118079
PM7_Chemical_Potential_ev	-3.133
PM7_Electronigativity_ev	3.133
PM7_Back_Donation_Energy_ev	-1.70225
PM7_Electrophilicity_ev	0.7207878543104714
OPENEYE_Name	(5~{S},8~{S},9~{S},10~{S},13~{S},14~{S})-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(C3CCC4)C)C
Canonical_SMILES	C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2)C
InChI	1/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3
InChI_3D	1S/C19H32/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h14-17H,3-13H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,10,9,11,12,13,14,15,16,17/rA:51cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;;s6;;s2;s3;s8;s4s6;s7;s5s13;s8s13;s10s11s14;s9s12s15;s16;s17;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;s18;s18;s18;s19;s19;s19;/rC:;0,1.0056,0;6.0928,2.5162,0;.8679,-.4977,0;6.0915,1.5061,0;2.6037,-.4989,0;3.4748,.0023,0;2.5967,2.5196,0;.8679,1.5135,0;5.2187,3.0279,0;3.4743,3.0237,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;4.349,2.5184,0;1.7358,1.0056,0;5.2163,2.0206,0;2.6037,.5088,0;-.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;6.5915,1.5055,0;6.0908,1.0061,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;2.1045,2.4317,0;2.4257,2.9894,0;.5458,1.8959,0;1.19,1.8959,0;4.8965,3.4102,0;5.5408,3.4103,0;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;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;
Duplicates	ChEBI20659;ChEBI28859;ChEBI35509_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20659.sdf