CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30232 (8851)

Formula C₂₀H₃₂

MW 272.47

InChIKey BBPXZLJCPUPNGH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 3

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 6.94

logP 6.1415

PSA 0

MR 90.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.46467

PM7_Total_Energy_ev -2889.57544

PM7_Electronic_Energy_ev -25575.63435

PM7_Dipole_Debye 0.90313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev 0.59

PM7_COSMO_Area_square_ang 315.6

PM7_COSMO_Volue_cubic_ang 386.69

PM7_Electron_Affinity_ev -0.59

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 8.989

PM7_Global_Hardness_ev 4.4945

PM7_Global_Softness_ev 0.2224941595283124

PM7_Chemical_Potential_ev -3.9045

PM7_Electronigativity_ev 3.9045

PM7_Back_Donation_Energy_ev -1.123625

PM7_Electrophilicity_ev 1.6959751084659027

OPENEYE_Name (4~{a}~{S},4~{b}~{R},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene

SMILES C1=C(CCC2C1=CCC3C2(CCCC3(C)C)C)C(C)C

Canonical_SMILES CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C

InChI 1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3

InChI_3D 1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1

AuxInfo 1/0/N:18,19,16,17,15,8,6,2,7,5,10,9,1,20,4,3,11,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;s8;s3s7;s5;s9s11s12;s10s12;s13;s14;s14;;;s4s18s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;3.0288,1.7326,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;1.5078,-.0117,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-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 ChEBI30232

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.sdf

Formula	C₂₀H₃₂
MW	272.47
InChIKey	BBPXZLJCPUPNGH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	3
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	6.94
logP	6.1415
PSA	0
MR	90.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.46467
PM7_Total_Energy_ev	-2889.57544
PM7_Electronic_Energy_ev	-25575.63435
PM7_Dipole_Debye	0.90313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	0.59
PM7_COSMO_Area_square_ang	315.6
PM7_COSMO_Volue_cubic_ang	386.69
PM7_Electron_Affinity_ev	-0.59
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	8.989
PM7_Global_Hardness_ev	4.4945
PM7_Global_Softness_ev	0.2224941595283124
PM7_Chemical_Potential_ev	-3.9045
PM7_Electronigativity_ev	3.9045
PM7_Back_Donation_Energy_ev	-1.123625
PM7_Electrophilicity_ev	1.6959751084659027
OPENEYE_Name	(4~{a}~{S},4~{b}~{R},10~{a}~{S})-7-isopropyl-1,1,4~{a}-trimethyl-2,3,4,4~{b},5,6,10,10~{a}-octahydrophenanthrene
SMILES	C1=C(CCC2C1=CCC3C2(CCCC3(C)C)C)C(C)C
Canonical_SMILES	CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCCC3(C)C)C
InChI	1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3
InChI_3D	1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1
AuxInfo	1/0/N:18,19,16,17,15,8,6,2,7,5,10,9,1,20,4,3,11,12,14,13/E:(1,2)(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1d2;d1;s2;s4;s6;;s8;s8;s3s7;s5;s9s11s12;s10s12;s13;s14;s14;;;s4s18s19;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;/rC:.5098,.866,0;2.0203,1.7335,0;1.5098,.8605,0;;3.0288,1.7326,0;.4981,-.8737,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;2.526,.8453,0;4.2347,2.5769,0;6.1842,1.4479,0;-.993,1.0069,0;-2,.0139,0;-1,.007,0;.2628,1.3007,0;1.7717,2.1673,0;2.9435,2.2253,0;3.4995,1.9011,0;.5815,-1.3667,0;.0272,-1.0418,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;1.5078,-.0117,0;3.7786,.4182,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;3.7423,2.4901,0;4.7271,2.6636,0;4.148,3.0693,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;-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	ChEBI30232
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30232.sdf