CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190940 (2533203)

Formula C₂₁H₂₀F₃NO

MW 359.39

InChIKey HPNACBLVJCVNKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 5

logP 6.0686

PSA 21.26

MR 98.9627

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.38744

PM7_Total_Energy_ev -4727.4961

PM7_Electronic_Energy_ev -34606.92121

PM7_Dipole_Debye 2.99503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.913

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 360.85

PM7_COSMO_Volue_cubic_ang 413.58

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 7.913

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -4.324

PM7_Electronigativity_ev 4.324

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 2.6047612148230703

OPENEYE_Name (3~{a}~{S},4~{R},9~{b}~{R})-6-ethoxy-4-[4-(trifluoromethyl)phenyl]-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinoline

SMILES c1cc2c(c(c1)OCC)NC(C3C2C=CC3)c4ccc(cc4)C(F)(F)F

Canonical_SMILES CCOc1cccc2c1N[C@@H](c1ccc(cc1)C(F)(F)F)[C@@H]1[C@H]2C=CC1

InChI 1/C21H20F3NO/c1-2-26-18-8-4-7-17-15-5-3-6-16(15)19(25-20(17)18)13-9-11-14(12-10-13)21(22,23)24/h3-5,7-12,15-16,19,25H,2,6H2,1H3

InChI_3D 1S/C21H20F3NO/c1-2-26-18-8-4-7-17-15-5-3-6-16(15)19(25-20(17)18)13-9-11-14(12-10-13)21(22,23)24/h3-5,7-12,15-16,19,25H,2,6H2,1H3/t15-,16+,19+/m1/s1

AuxInfo 1/0/N:19,20,13,1,14,15,2,7,3,4,5,6,8,10,16,18,9,12,17,11,21,24,25,26,22,23/E:(9,10)(11,12)(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d9;d7s11;;d13;s13;s9s14;s8;s15s16s17;;s19;s10;s11s17;s12s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5134,0;5.0582,-1.8135,0;3.4276,-2.4064,0;5.4017,-2.7582,0;3.7711,-3.3511,0;;4.0729,-1.6424,0;1.7358,1.0056,0;4.7599,-3.5318,0;1.7371,0,0;.8679,-.4978,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.1017,-4.4716,0;2.6038,-.4989,0;.8676,-1.4978,0;6.0415,-4.1298,0;4.1619,-4.8133,0;5.4434,-5.4114,0;-.4337,1.2543,0;.8679,2.0134,0;5.3791,-1.4301,0;2.9354,-2.3188,0;5.8943,-2.8437,0;3.4485,-3.7331,0;-.4327,-.2506,0;4.0684,3.0321,0;2.4806,2.8702,0;4.6578,1.9261,0;4.5166,1.272,0;2.1963,1.8057,0;3.9671,.0895,0;3.0394,.7557,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;.2512,-2.4306,0;-.2485,-1.5644,0;2.6037,-.9989,0;

Duplicates CHEMBL5190940

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.sdf

Formula	C₂₁H₂₀F₃NO
MW	359.39
InChIKey	HPNACBLVJCVNKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	5
logP	6.0686
PSA	21.26
MR	98.9627
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.38744
PM7_Total_Energy_ev	-4727.4961
PM7_Electronic_Energy_ev	-34606.92121
PM7_Dipole_Debye	2.99503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.913
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	360.85
PM7_COSMO_Volue_cubic_ang	413.58
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	7.913
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-4.324
PM7_Electronigativity_ev	4.324
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	2.6047612148230703
OPENEYE_Name	(3~{a}~{S},4~{R},9~{b}~{R})-6-ethoxy-4-[4-(trifluoromethyl)phenyl]-3~{a},4,5,9~{b}-tetrahydro-3~{H}-cyclopenta[c]quinoline
SMILES	c1cc2c(c(c1)OCC)NC(C3C2C=CC3)c4ccc(cc4)C(F)(F)F
Canonical_SMILES	CCOc1cccc2c1N[C@@H](c1ccc(cc1)C(F)(F)F)[C@@H]1[C@H]2C=CC1
InChI	1/C21H20F3NO/c1-2-26-18-8-4-7-17-15-5-3-6-16(15)19(25-20(17)18)13-9-11-14(12-10-13)21(22,23)24/h3-5,7-12,15-16,19,25H,2,6H2,1H3
InChI_3D	1S/C21H20F3NO/c1-2-26-18-8-4-7-17-15-5-3-6-16(15)19(25-20(17)18)13-9-11-14(12-10-13)21(22,23)24/h3-5,7-12,15-16,19,25H,2,6H2,1H3/t15-,16+,19+/m1/s1
AuxInfo	1/0/N:19,20,13,1,14,15,2,7,3,4,5,6,8,10,16,18,9,12,17,11,21,24,25,26,22,23/E:(9,10)(11,12)(22,23,24)/rA:46cCCCCCCCCCCCCCCCCCCCCCNOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s3d4;s2;s5d6;d9;d7s11;;d13;s13;s9s14;s8;s15s16s17;;s19;s10;s11s17;s12s20;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s22;/rC:0,1.0056,0;.8679,1.5134,0;5.0582,-1.8135,0;3.4276,-2.4064,0;5.4017,-2.7582,0;3.7711,-3.3511,0;;4.0729,-1.6424,0;1.7358,1.0056,0;4.7599,-3.5318,0;1.7371,0,0;.8679,-.4978,0;3.817,2.5999,0;2.814,2.4976,0;4.224,1.6775,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;-.8648,-2.4972,0;.0014,-1.9975,0;5.1017,-4.4716,0;2.6038,-.4989,0;.8676,-1.4978,0;6.0415,-4.1298,0;4.1619,-4.8133,0;5.4434,-5.4114,0;-.4337,1.2543,0;.8679,2.0134,0;5.3791,-1.4301,0;2.9354,-2.3188,0;5.8943,-2.8437,0;3.4485,-3.7331,0;-.4327,-.2506,0;4.0684,3.0321,0;2.4806,2.8702,0;4.6578,1.9261,0;4.5166,1.272,0;2.1963,1.8057,0;3.9671,.0895,0;3.0394,.7557,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.2979,-2.7471,0;.2512,-2.4306,0;-.2485,-1.5644,0;2.6037,-.9989,0;
Duplicates	CHEMBL5190940
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190940.sdf