CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189095 (103344)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey VXPSMCORCRBNAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.2051

PSA 37.3

MR 90.1198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.70521

PM7_Total_Energy_ev -3480.87396

PM7_Electronic_Energy_ev -32278.96205

PM7_Dipole_Debye 4.03644

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.689

PM7_LUMO_Energy_ev 0.893

PM7_COSMO_Area_square_ang 307.27

PM7_COSMO_Volue_cubic_ang 407.39

PM7_Electron_Affinity_ev -0.893

PM7_Ionization_Energy_ev 9.689

PM7_Energy_Gap_ev 10.582

PM7_Global_Hardness_ev 5.291

PM7_Global_Softness_ev 0.189000189000189

PM7_Chemical_Potential_ev -4.398

PM7_Electronigativity_ev 4.398

PM7_Back_Donation_Energy_ev -1.32275

PM7_Electrophilicity_ev 1.8278590058590058

OPENEYE_Name (1~{R},2~{R},3~{R},6~{R},9~{S},10~{R},14~{R})-3-hydroxy-2,6,11,11,14-pentamethyl-tetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one

SMILES C1(=O)CC(C(C23C1(CCC2C4C(C3)(CCC4(C)C)C)C)C)O

Canonical_SMILES O[C@@H]1CC(=O)[C@]2([C@]3([C@H]1C)C[C@@]1([C@H]([C@@H]3CC2)C(CC1)(C)C)C)C

InChI 1/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3

InChI_3D 1S/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3/t12-,13-,14+,16+,18+,19-,20-/m0/s1

AuxInfo 1/0/N:16,19,20,18,17,3,4,6,5,2,7,10,8,11,1,9,15,14,12,13,22,21/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s3;s8;;s2s10;s1s4;s7s8s10s12;s5s7s9;s6s9;s10;s12;s14;s15;s15;d1;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;-.5,-.866,0;2.5827,.3364,0;1.6691,.7431,0;2.809,-3.1333,0;3.7872,-2.9254,0;1.3955,-1.8605,0;2.4781,-.6581,0;2.9781,-1.5241,0;1,-1.7321,0;0,-1.7321,0;1,0,0;1.5,-.866,0;2.309,-2.2673,0;3.8917,-1.9309,0;1.9397,-2.0741,0;.2882,1.5987,0;1.138,-3.5678,0;4.2007,-.9798,0;5.6035,-2.2947,0;-.5,.866,0;.1736,-2.7169,0;-.883,-1.1874,0;-.883,-.5446,0;2.7372,.8119,0;3.0717,.2325,0;1.2646,1.037,0;1.9191,1.1762,0;2.9635,-3.6088,0;2.3522,-3.3367,0;4.2872,-2.9254,0;3.8394,-3.4227,0;1.241,-2.3361,0;.9064,-1.7566,0;2.1066,-.3235,0;3.0821,-2.0132,0;.9132,-2.2245,0;-.4698,-1.9031,0;1.7687,-2.5439,0;2.1107,-1.6042,0;2.4095,-2.2451,0;-.1686,1.3953,0;.745,1.8021,0;.0848,2.0555,0;.7665,-3.2332,0;1.5096,-3.9024,0;.8035,-3.9394,0;4.6762,-1.1343,0;3.7252,-.8253,0;4.3552,-.5043,0;5.7074,-1.8056,0;5.4995,-2.7838,0;6.0925,-2.3987,0;-.2094,-3.0383,0;

Duplicates ChEBI189095

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	VXPSMCORCRBNAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.2051
PSA	37.3
MR	90.1198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.70521
PM7_Total_Energy_ev	-3480.87396
PM7_Electronic_Energy_ev	-32278.96205
PM7_Dipole_Debye	4.03644
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.689
PM7_LUMO_Energy_ev	0.893
PM7_COSMO_Area_square_ang	307.27
PM7_COSMO_Volue_cubic_ang	407.39
PM7_Electron_Affinity_ev	-0.893
PM7_Ionization_Energy_ev	9.689
PM7_Energy_Gap_ev	10.582
PM7_Global_Hardness_ev	5.291
PM7_Global_Softness_ev	0.189000189000189
PM7_Chemical_Potential_ev	-4.398
PM7_Electronigativity_ev	4.398
PM7_Back_Donation_Energy_ev	-1.32275
PM7_Electrophilicity_ev	1.8278590058590058
OPENEYE_Name	(1~{R},2~{R},3~{R},6~{R},9~{S},10~{R},14~{R})-3-hydroxy-2,6,11,11,14-pentamethyl-tetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadecan-5-one
SMILES	C1(=O)CC(C(C23C1(CCC2C4C(C3)(CCC4(C)C)C)C)C)O
Canonical_SMILES	O[C@@H]1CC(=O)[C@]2([C@]3([C@H]1C)C[C@@]1([C@H]([C@@H]3CC2)C(CC1)(C)C)C)C
InChI	1/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3
InChI_3D	1S/C20H32O2/c1-12-14(21)10-15(22)19(5)7-6-13-16-17(2,3)8-9-18(16,4)11-20(12,13)19/h12-14,16,21H,6-11H2,1-5H3/t12-,13-,14+,16+,18+,19-,20-/m0/s1
AuxInfo	1/0/N:16,19,20,18,17,3,4,6,5,2,7,10,8,11,1,9,15,14,12,13,22,21/E:(2,3)/rA:54cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;;s3;s8;;s2s10;s1s4;s7s8s10s12;s5s7s9;s6s9;s10;s12;s14;s15;s15;d1;s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;/rC:;-.5,-.866,0;2.5827,.3364,0;1.6691,.7431,0;2.809,-3.1333,0;3.7872,-2.9254,0;1.3955,-1.8605,0;2.4781,-.6581,0;2.9781,-1.5241,0;1,-1.7321,0;0,-1.7321,0;1,0,0;1.5,-.866,0;2.309,-2.2673,0;3.8917,-1.9309,0;1.9397,-2.0741,0;.2882,1.5987,0;1.138,-3.5678,0;4.2007,-.9798,0;5.6035,-2.2947,0;-.5,.866,0;.1736,-2.7169,0;-.883,-1.1874,0;-.883,-.5446,0;2.7372,.8119,0;3.0717,.2325,0;1.2646,1.037,0;1.9191,1.1762,0;2.9635,-3.6088,0;2.3522,-3.3367,0;4.2872,-2.9254,0;3.8394,-3.4227,0;1.241,-2.3361,0;.9064,-1.7566,0;2.1066,-.3235,0;3.0821,-2.0132,0;.9132,-2.2245,0;-.4698,-1.9031,0;1.7687,-2.5439,0;2.1107,-1.6042,0;2.4095,-2.2451,0;-.1686,1.3953,0;.745,1.8021,0;.0848,2.0555,0;.7665,-3.2332,0;1.5096,-3.9024,0;.8035,-3.9394,0;4.6762,-1.1343,0;3.7252,-.8253,0;4.3552,-.5043,0;5.7074,-1.8056,0;5.4995,-2.7838,0;6.0925,-2.3987,0;-.2094,-3.0383,0;
Duplicates	ChEBI189095
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189095.sdf