CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111792_s0 (12884)

Formula C₂₁H₃₂F₃NO₂

MW 387.49

InChIKey KAIIHWJRRCUXFV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.4712

PSA 40.54

MR 102.747

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.2558

PM7_Total_Energy_ev -5186.98329

PM7_Electronic_Energy_ev -44106.51935

PM7_Dipole_Debye 4.96683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.55

PM7_LUMO_Energy_ev 0.201

PM7_COSMO_Area_square_ang 362.85

PM7_COSMO_Volue_cubic_ang 466.13

PM7_Electron_Affinity_ev -0.201

PM7_Ionization_Energy_ev 9.55

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.6745

PM7_Electronigativity_ev 4.6745

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.240893267357194

OPENEYE_Name 1-[(4~{a}~{R},4~{b}~{S},6~{a}~{S},8~{R},10~{a}~{S},10~{b}~{R},12~{a}~{R})-8-hydroxy-10~{a},12~{a}-dimethyl-3,4,4~{a},4~{b},5,6,6~{a},7,8,9,10,10~{b},11,12-tetradecahydro-2~{H}-naphtho[2,1-f]quinolin-1-yl]-2,2,2-trifluoro-ethanone

SMILES C(=O)(C(F)(F)F)N1CCCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Canonical_SMILES O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CCCN2C(=O)C(F)(F)F)C)C

InChI 1/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3

InChI_3D 1S/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,19-,20+/m0/s1

AuxInfo 1/0/N:19,20,2,3,4,5,7,6,8,9,11,10,12,16,13,14,15,1,17,18,21,25,26,27,22,24,23/E:(22,23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s7;s6;;s2;s4s10;s5;s6s13;s3s13;s7s10;s8s12s14;s9s15;s17;s18;s1;s1s11s18;d1;s16;s21;s21;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s24;/rC:.8817,-2.2571,0;.0014,1.016,0;.8755,1.5228,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;5.2235,3.0515,0;;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3646,1.54,0;1.755,.0051,0;5.2284,2.0438,0;.8875,.5026,0;.0168,-2.7591,0;.8777,-.5071,0;1.7488,-2.7551,0;6.6792,4.2084,0;.5188,-3.624,0;-.4852,-1.8942,0;-.8481,-3.261,0;-.491,.9293,0;-.17,1.4857,0;.5531,1.905,0;1.1956,1.9069,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;5.5417,3.4372,0;-.1713,-.4697,0;-.4923,.0873,0;3.9297,2.2924,0;3.0577,1.7823,0;3.0703,.7772,0;2.1877,.7716,0;6.5884,2.4761,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;7.1708,4.2996,0;

Duplicates CHEMBL111792_s0;CHEMBL321866_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.sdf

Formula	C₂₁H₃₂F₃NO₂
MW	387.49
InChIKey	KAIIHWJRRCUXFV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.4712
PSA	40.54
MR	102.747
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.2558
PM7_Total_Energy_ev	-5186.98329
PM7_Electronic_Energy_ev	-44106.51935
PM7_Dipole_Debye	4.96683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.55
PM7_LUMO_Energy_ev	0.201
PM7_COSMO_Area_square_ang	362.85
PM7_COSMO_Volue_cubic_ang	466.13
PM7_Electron_Affinity_ev	-0.201
PM7_Ionization_Energy_ev	9.55
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.6745
PM7_Electronigativity_ev	4.6745
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.240893267357194
OPENEYE_Name	1-[(4~{a}~{R},4~{b}~{S},6~{a}~{S},8~{R},10~{a}~{S},10~{b}~{R},12~{a}~{R})-8-hydroxy-10~{a},12~{a}-dimethyl-3,4,4~{a},4~{b},5,6,6~{a},7,8,9,10,10~{b},11,12-tetradecahydro-2~{H}-naphtho[2,1-f]quinolin-1-yl]-2,2,2-trifluoro-ethanone
SMILES	C(=O)(C(F)(F)F)N1CCCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
Canonical_SMILES	O[C@@H]1CC[C@]2([C@H](C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CCCN2C(=O)C(F)(F)F)C)C
InChI	1/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3
InChI_3D	1S/C21H32F3NO2/c1-19-9-7-14(26)12-13(19)5-6-15-16(19)8-10-20(2)17(15)4-3-11-25(20)18(27)21(22,23)24/h13-17,26H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,19-,20+/m0/s1
AuxInfo	1/0/N:19,20,2,3,4,5,7,6,8,9,11,10,12,16,13,14,15,1,17,18,21,25,26,27,22,24,23/E:(22,23,24)/rA:59cCCCCCCCCCCCCCCCCCCCCCNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s4;;;s7;s6;;s2;s4s10;s5;s6s13;s3s13;s7s10;s8s12s14;s9s15;s17;s18;s1;s1s11s18;d1;s16;s21;s21;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s24;/rC:.8817,-2.2571,0;.0014,1.016,0;.8755,1.5228,0;3.4803,3.0415,0;2.6175,2.5304,0;3.5115,.0098,0;6.1038,1.5495,0;5.2358,1.0428,0;2.6335,-.4996,0;5.2235,3.0515,0;;4.3609,2.5455,0;2.6265,1.5291,0;3.5013,1.0306,0;1.7541,1.0205,0;6.0953,2.5587,0;4.3646,1.54,0;1.755,.0051,0;5.2284,2.0438,0;.8875,.5026,0;.0168,-2.7591,0;.8777,-.5071,0;1.7488,-2.7551,0;6.6792,4.2084,0;.5188,-3.624,0;-.4852,-1.8942,0;-.8481,-3.261,0;-.491,.9293,0;-.17,1.4857,0;.5531,1.905,0;1.1956,1.9069,0;3.1547,3.421,0;3.7975,3.428,0;2.126,2.4388,0;2.4416,2.9984,0;4.0033,.1002,0;3.6847,-.4592,0;6.5956,1.6399,0;6.2776,1.0807,0;5.5591,.6613,0;4.9163,.6582,0;2.9557,-.8819,0;2.3129,-.8833,0;4.8992,3.4321,0;5.5417,3.4372,0;-.1713,-.4697,0;-.4923,.0873,0;3.9297,2.2924,0;3.0577,1.7823,0;3.0703,.7772,0;2.1877,.7716,0;6.5884,2.4761,0;4.9766,2.4757,0;5.4803,1.6118,0;5.6604,2.2956,0;.6388,.0689,0;.4538,.7514,0;1.1363,.9363,0;7.1708,4.2996,0;
Duplicates	CHEMBL111792_s0;CHEMBL321866_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111792_s0.sdf