CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103137_p0 (3237)

Formula C₂₄H₃₀F₃N₃O₂

MW 449.52

InChIKey KYEXTNNLWDSEAZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 4.6436

PSA 60.52

MR 124.025

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.55553

PM7_Total_Energy_ev -5898.89281

PM7_Electronic_Energy_ev -48932.34878

PM7_Dipole_Debye 3.72866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 449.32

PM7_COSMO_Volue_cubic_ang 540.41

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.3445

PM7_Electronigativity_ev 4.3445

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.3537448871430353

OPENEYE_Name (2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[[1-(3,3,3-trifluoropropyl)-4-piperidyl]methylamino]propan-2-ol

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)CCC(F)(F)F)O

Canonical_SMILES O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(CC1)CCC(F)(F)F

InChI 1/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2

InChI_3D 1S/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/t18-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,13,14,19,15,16,20,18,21,22,17,23,8,10,11,12,9,24,30,31,32,27,25,26,28,29/E:(8,9)(11,12)(25,26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;s17;;s19;;;s21s22;s19;s10s11;s15s16s20;s18s21;s23;s12s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;5.118,-8.7385,0;4.2107,-7.2596,0;4.2611,-9.2642,0;3.3539,-7.7853,0;5.0884,-7.7389,0;5.6445,-6.0796,0;1.67,-9.836,0;2.5224,-9.3131,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;.8176,-10.3589,0;2.4666,1.122,0;3.3748,-8.7902,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;1.3405,-11.2113,0;.2947,-9.5065,0;-.0348,-10.8818,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;5.6077,-8.6377,0;5.3019,-9.2035,0;3.8796,-6.885,0;4.5225,-6.8688,0;4.5934,-9.6378,0;3.9516,-9.6568,0;2.8636,-7.8833,0;3.1713,-7.3198,0;5.583,-7.8121,0;5.1704,-5.9208,0;6.1186,-6.2385,0;1.9314,-10.2622,0;1.4085,-9.4098,0;2.2609,-8.8869,0;2.7838,-9.7393,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.9879,-4.7852,0;

Duplicates CHEMBL103137_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.sdf

Formula	C₂₄H₃₀F₃N₃O₂
MW	449.52
InChIKey	KYEXTNNLWDSEAZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	4.6436
PSA	60.52
MR	124.025
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.55553
PM7_Total_Energy_ev	-5898.89281
PM7_Electronic_Energy_ev	-48932.34878
PM7_Dipole_Debye	3.72866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	449.32
PM7_COSMO_Volue_cubic_ang	540.41
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.3445
PM7_Electronigativity_ev	4.3445
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.3537448871430353
OPENEYE_Name	(2~{S})-1-(9~{H}-carbazol-4-yloxy)-3-[[1-(3,3,3-trifluoropropyl)-4-piperidyl]methylamino]propan-2-ol
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(CNCC4CCN(CC4)CCC(F)(F)F)O
Canonical_SMILES	O[C@H](COc1cccc2c1c1ccccc1[nH]2)CNCC1CCN(CC1)CCC(F)(F)F
InChI	1/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2
InChI_3D	1S/C24H30F3N3O2/c25-24(26,27)10-13-30-11-8-17(9-12-30)14-28-15-18(31)16-32-22-7-3-6-21-23(22)19-4-1-2-5-20(19)29-21/h1-7,17-18,28-29,31H,8-16H2/t18-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,13,14,19,15,16,20,18,21,22,17,23,8,10,11,12,9,24,30,31,32,27,25,26,28,29/E:(8,9)(11,12)(25,26,27)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;s17;;s19;;;s21s22;s19;s10s11;s15s16s20;s18s21;s23;s12s22;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s25;s27;s28;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;5.118,-8.7385,0;4.2107,-7.2596,0;4.2611,-9.2642,0;3.3539,-7.7853,0;5.0884,-7.7389,0;5.6445,-6.0796,0;1.67,-9.836,0;2.5224,-9.3131,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;.8176,-10.3589,0;2.4666,1.122,0;3.3748,-8.7902,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;1.3405,-11.2113,0;.2947,-9.5065,0;-.0348,-10.8818,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;5.6077,-8.6377,0;5.3019,-9.2035,0;3.8796,-6.885,0;4.5225,-6.8688,0;4.5934,-9.6378,0;3.9516,-9.6568,0;2.8636,-7.8833,0;3.1713,-7.3198,0;5.583,-7.8121,0;5.1704,-5.9208,0;6.1186,-6.2385,0;1.9314,-10.2622,0;1.4085,-9.4098,0;2.2609,-8.8869,0;2.7838,-9.7393,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;6.4523,-5.032,0;3.9879,-4.7852,0;
Duplicates	CHEMBL103137_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103137_p0.sdf