CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192731_s0 (106290)

Formula C₁₉H₂₆

MW 254.41

InChIKey ZPQHNIHJSIZREW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

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 6.32

logP 5.3702

PSA 0

MR 84.591

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.88318

PM7_Total_Energy_ev -2685.4938

PM7_Electronic_Energy_ev -21906.60439

PM7_Dipole_Debye 0.72002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 301.05

PM7_COSMO_Volue_cubic_ang 353.87

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 9.458

PM7_Global_Hardness_ev 4.729

PM7_Global_Softness_ev 0.2114611968703743

PM7_Chemical_Potential_ev -4.258

PM7_Electronigativity_ev 4.258

PM7_Back_Donation_Energy_ev -1.18225

PM7_Electrophilicity_ev 1.9169553816874603

OPENEYE_Name (4~{a}~{S},10~{a}~{R})-7-isopropyl-4~{a}-methyl-1-methylene-2,3,4,9,10,10~{a}-hexahydrophenanthrene

SMILES c1cc(cc2c1C3(CCCC(=C)C3CC2)C)C(C)C

Canonical_SMILES C=C1CCC[C@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C

InChI 1/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3

InChI_3D 1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17-,19+/m1/s1

AuxInfo 1/0/N:17,18,8,16,12,10,2,9,11,1,13,3,19,7,6,5,14,4,15/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s5;s7;s9;s10;s12;s7s11;s4s13s14;s15;;;s6s17s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;4.5383,.8534,0;5.0394,1.7188,0;2.0203,1.7335,0;5.0414,-.0275,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;3.0202,-.024,0;2.526,.8453,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;4.79,2.1521,0;5.5394,1.7181,0;1.5511,1.9064,0;2.1083,2.2257,0;5.4257,.2923,0;5.4233,-.3502,0;2.9435,2.2253,0;3.4995,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;

Duplicates ChEBI192731_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.sdf

Formula	C₁₉H₂₆
MW	254.41
InChIKey	ZPQHNIHJSIZREW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
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	6.32
logP	5.3702
PSA	0
MR	84.591
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.88318
PM7_Total_Energy_ev	-2685.4938
PM7_Electronic_Energy_ev	-21906.60439
PM7_Dipole_Debye	0.72002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	301.05
PM7_COSMO_Volue_cubic_ang	353.87
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	9.458
PM7_Global_Hardness_ev	4.729
PM7_Global_Softness_ev	0.2114611968703743
PM7_Chemical_Potential_ev	-4.258
PM7_Electronigativity_ev	4.258
PM7_Back_Donation_Energy_ev	-1.18225
PM7_Electrophilicity_ev	1.9169553816874603
OPENEYE_Name	(4~{a}~{S},10~{a}~{R})-7-isopropyl-4~{a}-methyl-1-methylene-2,3,4,9,10,10~{a}-hexahydrophenanthrene
SMILES	c1cc(cc2c1C3(CCCC(=C)C3CC2)C)C(C)C
Canonical_SMILES	C=C1CCC[C@]2([C@@H]1CCc1c2ccc(c1)C(C)C)C
InChI	1/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3
InChI_3D	1S/C19H26/c1-13(2)15-7-10-18-16(12-15)8-9-17-14(3)6-5-11-19(17,18)4/h7,10,12-13,17H,3,5-6,8-9,11H2,1-2,4H3/t17-,19+/m1/s1
AuxInfo	1/0/N:17,18,8,16,12,10,2,9,11,1,13,3,19,7,6,5,14,4,15/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;d7;s5;s7;s9;s10;s12;s7s11;s4s13s14;s15;;;s6s17s18;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:1.5058,-.8814,0;.4981,-.8737,0;.5098,.866,0;2.0078,-.0133,0;1.5098,.8605,0;;4.5383,.8534,0;5.0394,1.7188,0;2.0203,1.7335,0;5.0414,-.0275,0;3.0288,1.7326,0;4.5328,-.9029,0;3.5212,-.8973,0;3.5288,.8513,0;3.0202,-.024,0;2.526,.8453,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;1.754,-1.3155,0;.2453,-1.3051,0;.2628,1.3007,0;4.79,2.1521,0;5.5394,1.7181,0;1.5511,1.9064,0;2.1083,2.2257,0;5.4257,.2923,0;5.4233,-.3502,0;2.9435,2.2253,0;3.4995,1.9011,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;3.7786,.4182,0;2.9607,1.0924,0;2.0913,.5982,0;2.2789,1.28,0;-1.493,1.0104,0;-.493,1.0035,0;-.9895,1.5069,0;-2.0034,-.4861,0;-1.9965,.5139,0;-2.4999,.0174,0;-1.0035,-.493,0;
Duplicates	ChEBI192731_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192731_s0.sdf