CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29652 (8756)

Formula C₂₀H₃₀O

MW 286.46

InChIKey JPCTZWFFRZZTMM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.4646

PSA 17.07

MR 90.644

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.92576

PM7_Total_Energy_ev -3157.38782

PM7_Electronic_Energy_ev -27253.39015

PM7_Dipole_Debye 3.14791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.328

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 317.84

PM7_COSMO_Volue_cubic_ang 389.24

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 8.328

PM7_Energy_Gap_ev 8.91

PM7_Global_Hardness_ev 4.455

PM7_Global_Softness_ev 0.2244668911335578

PM7_Chemical_Potential_ev -3.873

PM7_Electronigativity_ev 3.873

PM7_Back_Donation_Energy_ev -1.11375

PM7_Electrophilicity_ev 1.6835161616161616

OPENEYE_Name (1~{R},4~{a}~{R},4~{b}~{S},10~{a}~{R})-7-isopropylidene-1,4~{a}-dimethyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carbaldehyde

SMILES C1=C2CCC3C(CCCC3(C2CCC1=C(C)C)C)(C=O)C

Canonical_SMILES O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C

InChI 1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3

InChI_3D 1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:17,18,19,20,10,7,6,9,8,11,12,1,4,5,3,2,13,14,15,16,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s2;s3;s6;s7;;s10;s10;s2s9;s8;s4s11s14;s12s13s14;s5;s5;s15;s16;d4;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.5098,.866,0;1.5098,.8605,0;;4.2347,2.5769,0;-1,.007,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;-1.4939,.8764,0;-1.506,-.8556,0;6.1842,1.4479,0;2.526,.8453,0;5.0009,3.2195,0;.2628,1.3007,0;3.7649,2.748,0;1.5511,1.9064,0;2.1083,2.2257,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.5078,-.0117,0;3.7786,.4182,0;-1.0592,1.1234,0;-1.9287,.6295,0;-1.7409,1.3112,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;

Duplicates ChEBI29652

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.sdf

Formula	C₂₀H₃₀O
MW	286.46
InChIKey	JPCTZWFFRZZTMM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.4646
PSA	17.07
MR	90.644
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.92576
PM7_Total_Energy_ev	-3157.38782
PM7_Electronic_Energy_ev	-27253.39015
PM7_Dipole_Debye	3.14791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.328
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	317.84
PM7_COSMO_Volue_cubic_ang	389.24
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	8.328
PM7_Energy_Gap_ev	8.91
PM7_Global_Hardness_ev	4.455
PM7_Global_Softness_ev	0.2244668911335578
PM7_Chemical_Potential_ev	-3.873
PM7_Electronigativity_ev	3.873
PM7_Back_Donation_Energy_ev	-1.11375
PM7_Electrophilicity_ev	1.6835161616161616
OPENEYE_Name	(1~{R},4~{a}~{R},4~{b}~{S},10~{a}~{R})-7-isopropylidene-1,4~{a}-dimethyl-3,4,4~{b},5,6,9,10,10~{a}-octahydro-2~{H}-phenanthrene-1-carbaldehyde
SMILES	C1=C2CCC3C(CCCC3(C2CCC1=C(C)C)C)(C=O)C
Canonical_SMILES	O=C[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C
InChI	1/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3
InChI_3D	1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,17-18H,5-11H2,1-4H3/t17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:17,18,19,20,10,7,6,9,8,11,12,1,4,5,3,2,13,14,15,16,21/E:(1,2)/rA:51cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d3;s2;s3;s6;s7;;s10;s10;s2s9;s8;s4s11s14;s12s13s14;s5;s5;s15;s16;d4;s1;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.5098,.866,0;1.5098,.8605,0;;4.2347,2.5769,0;-1,.007,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;5.0414,-.0275,0;3.5212,-.8973,0;2.0078,-.0133,0;3.5288,.8513,0;4.5383,.8534,0;3.0202,-.024,0;-1.4939,.8764,0;-1.506,-.8556,0;6.1842,1.4479,0;2.526,.8453,0;5.0009,3.2195,0;.2628,1.3007,0;3.7649,2.748,0;1.5511,1.9064,0;2.1083,2.2257,0;.5815,-1.3667,0;.0272,-1.0418,0;2.9435,2.2253,0;3.4995,1.9011,0;1.9751,-1.0538,0;1.4164,-1.3733,0;5.002,-1.0756,0;4.4437,-1.3949,0;5.4257,.2923,0;5.4233,-.3502,0;3.6058,-1.3901,0;3.0507,-1.0666,0;1.5078,-.0117,0;3.7786,.4182,0;-1.0592,1.1234,0;-1.9287,.6295,0;-1.7409,1.3112,0;-1.9373,-.6026,0;-1.0747,-1.1086,0;-1.759,-1.2868,0;6.3541,.9777,0;6.0143,1.9182,0;6.6545,1.6178,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;
Duplicates	ChEBI29652
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29652.sdf