CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36548 (11879)

Formula C₁₇H₃₀

MW 234.42

InChIKey OEWMDAWVOVKZEQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

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 7.41

logP 5.4192

PSA 0

MR 76.971

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.57208

PM7_Total_Energy_ev -2494.73101

PM7_Electronic_Energy_ev -21494.82001

PM7_Dipole_Debye 0.17732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.952

PM7_LUMO_Energy_ev 3.711

PM7_COSMO_Area_square_ang 270.11

PM7_COSMO_Volue_cubic_ang 334.13

PM7_Electron_Affinity_ev -3.711

PM7_Ionization_Energy_ev 9.952

PM7_Energy_Gap_ev 13.663

PM7_Global_Hardness_ev 6.8315

PM7_Global_Softness_ev 0.14638073629510356

PM7_Chemical_Potential_ev -3.1205

PM7_Electronigativity_ev 3.1205

PM7_Back_Donation_Energy_ev -1.707875

PM7_Electrophilicity_ev 0.7126926919417405

OPENEYE_Name (4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{R})-4~{b},8,8-trimethyl-1,2,3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-dodecahydrophenanthrene

SMILES C1CCC2C(C1)CCC3C2(CCCC3(C)C)C

Canonical_SMILES CC1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2CCCC1)C

InChI 1/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3

InChI_3D 1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1

AuxInfo 1/0/N:16,17,15,1,2,3,4,5,6,7,9,8,10,11,12,14,13/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s6;s3;s3;s4s6;s5s10;s7;s8s11s12;s9s12;s13;s14;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;.0412,1.0405,0;.5998,1.3578,0;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.0098,.8577,0;1.5078,-.0117,0;3.0288,.8539,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;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;

Duplicates ChEBI36548

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.sdf

Formula	C₁₇H₃₀
MW	234.42
InChIKey	OEWMDAWVOVKZEQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
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	7.41
logP	5.4192
PSA	0
MR	76.971
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.57208
PM7_Total_Energy_ev	-2494.73101
PM7_Electronic_Energy_ev	-21494.82001
PM7_Dipole_Debye	0.17732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.952
PM7_LUMO_Energy_ev	3.711
PM7_COSMO_Area_square_ang	270.11
PM7_COSMO_Volue_cubic_ang	334.13
PM7_Electron_Affinity_ev	-3.711
PM7_Ionization_Energy_ev	9.952
PM7_Energy_Gap_ev	13.663
PM7_Global_Hardness_ev	6.8315
PM7_Global_Softness_ev	0.14638073629510356
PM7_Chemical_Potential_ev	-3.1205
PM7_Electronigativity_ev	3.1205
PM7_Back_Donation_Energy_ev	-1.707875
PM7_Electrophilicity_ev	0.7126926919417405
OPENEYE_Name	(4~{a}~{S},4~{b}~{R},8~{a}~{S},10~{a}~{R})-4~{b},8,8-trimethyl-1,2,3,4,4~{a},5,6,7,8~{a},9,10,10~{a}-dodecahydrophenanthrene
SMILES	C1CCC2C(C1)CCC3C2(CCCC3(C)C)C
Canonical_SMILES	CC1(C)CCC[C@]2([C@H]1CC[C@@H]1[C@@H]2CCCC1)C
InChI	1/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3
InChI_3D	1S/C17H30/c1-16(2)11-6-12-17(3)14-8-5-4-7-13(14)9-10-15(16)17/h13-15H,4-12H2,1-3H3/t13-,14+,15+,17-/m1/s1
AuxInfo	1/0/N:16,17,15,1,2,3,4,5,6,7,9,8,10,11,12,14,13/E:(1,2)/rA:47cCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s2;;s6;s3;s3;s4s6;s5s10;s7;s8s11s12;s9s12;s13;s14;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;.4981,-.8737,0;4.5328,-.9029,0;.5098,.866,0;1.5058,-.8814,0;2.0203,1.7335,0;3.0288,1.7326,0;3.5212,-.8973,0;5.0414,-.0275,0;1.5098,.8605,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;4.0202,-.0268,0;4.2347,2.5769,0;6.1842,1.4479,0;-.3851,-.3189,0;-.3806,.3242,0;.5815,-1.3667,0;.0272,-1.0418,0;5.002,-1.0756,0;4.4437,-1.3949,0;.0412,1.0405,0;.5998,1.3578,0;1.9751,-1.0538,0;1.4164,-1.3733,0;1.5511,1.9064,0;2.1083,2.2257,0;2.9435,2.2253,0;3.4995,1.9011,0;3.6058,-1.3901,0;3.0507,-1.0666,0;5.4257,.2923,0;5.4233,-.3502,0;2.0098,.8577,0;1.5078,-.0117,0;3.0288,.8539,0;4.0216,.4732,0;4.0188,-.5268,0;4.5202,-.0281,0;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;
Duplicates	ChEBI36548
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36548.sdf