CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29654 (8758)

Formula C₂₀H₃₂O

MW 288.47

InChIKey MUBMRBNHMHINMF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 5.258

PSA 20.23

MR 91.6058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.4036

PM7_Total_Energy_ev -3184.6624

PM7_Electronic_Energy_ev -27926.46318

PM7_Dipole_Debye 1.48522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.257

PM7_LUMO_Energy_ev 0.655

PM7_COSMO_Area_square_ang 322.6

PM7_COSMO_Volue_cubic_ang 394.88

PM7_Electron_Affinity_ev -0.655

PM7_Ionization_Energy_ev 8.257

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -3.801

PM7_Electronigativity_ev 3.801

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 1.6211401481149013

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}-phenanthren-1-yl]methanol

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

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

InChI 1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3

InChI_3D 1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1

AuxInfo 1/0/N:16,17,19,18,9,6,5,8,7,11,10,1,20,4,3,2,12,13,15,14,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s5;s6;;s9;s9;s2s8;s7;s10s12s13;s11s13;s4;s4;s14;s15;s15;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:.5098,.866,0;1.5098,.8605,0;;-1,.007,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;-1.4939,.8764,0;-1.506,-.8556,0;2.526,.8453,0;6.1842,1.4479,0;4.2347,2.5769,0;4.0612,3.5617,0;.2628,1.3007,0;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;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;-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;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;3.7423,2.4901,0;4.7271,2.6636,0;3.5914,3.7328,0;

Duplicates ChEBI29654

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.sdf

Formula	C₂₀H₃₂O
MW	288.47
InChIKey	MUBMRBNHMHINMF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	5.258
PSA	20.23
MR	91.6058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.4036
PM7_Total_Energy_ev	-3184.6624
PM7_Electronic_Energy_ev	-27926.46318
PM7_Dipole_Debye	1.48522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.257
PM7_LUMO_Energy_ev	0.655
PM7_COSMO_Area_square_ang	322.6
PM7_COSMO_Volue_cubic_ang	394.88
PM7_Electron_Affinity_ev	-0.655
PM7_Ionization_Energy_ev	8.257
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-3.801
PM7_Electronigativity_ev	3.801
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	1.6211401481149013
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}-phenanthren-1-yl]methanol
SMILES	C1=C2CCC3C(C2CCC1=C(C)C)(CCCC3(C)CO)C
Canonical_SMILES	OC[C@]1(C)CCC[C@]2([C@H]1CCC1=CC(=C(C)C)CC[C@H]21)C
InChI	1/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3
InChI_3D	1S/C20H32O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,17-18,21H,5-11,13H2,1-4H3/t17-,18-,19-,20+/m0/s1
AuxInfo	1/0/N:16,17,19,18,9,6,5,8,7,11,10,1,20,4,3,2,12,13,15,14,21/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;s2;s3;s5;s6;;s9;s9;s2s8;s7;s10s12s13;s11s13;s4;s4;s14;s15;s15;s20;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;/rC:.5098,.866,0;1.5098,.8605,0;;-1,.007,0;2.0203,1.7335,0;.4981,-.8737,0;3.0288,1.7326,0;1.5058,-.8814,0;4.5328,-.9029,0;3.5212,-.8973,0;5.0414,-.0275,0;2.0078,-.0133,0;3.5288,.8513,0;3.0202,-.024,0;4.5383,.8534,0;-1.4939,.8764,0;-1.506,-.8556,0;2.526,.8453,0;6.1842,1.4479,0;4.2347,2.5769,0;4.0612,3.5617,0;.2628,1.3007,0;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;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;-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;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;6.0143,1.9182,0;6.3541,.9777,0;6.6545,1.6178,0;3.7423,2.4901,0;4.7271,2.6636,0;3.5914,3.7328,0;
Duplicates	ChEBI29654
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29654.sdf