CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187256 (2529153)

Formula C₂₄H₂₂F₃N₃O

MW 425.46

InChIKey HNZDRDDIUOOHMM-XYULLFFJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.8261

PSA 54.02

MR 118.34

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.42339

PM7_Total_Energy_ev -5496.52753

PM7_Electronic_Energy_ev -46292.68309

PM7_Dipole_Debye 1.7289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 382.2

PM7_COSMO_Volue_cubic_ang 505.03

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.5215

PM7_Electronigativity_ev 4.5215

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.6533370863075927

OPENEYE_Name 3-[3-(2,3-dihydro-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]propanamide

SMILES c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4c(nc3)NCC4

Canonical_SMILES O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)CCN2

InChI 1/C24H22F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,11-14H,6,8-10H2,1H3,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C24H22F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,11-14H,6,8-10H2,1H3,(H,28,29)(H,30,31)

AuxInfo 1/1/N:21,1,3,2,4,22,5,23,19,20,7,6,8,9,14,13,10,12,11,16,15,18,17,24,29,30,31,26,25,27,28/E:(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d7;d6s9s10;s6;d3s7;s4;s8d14;s5d8;d12;;s12;s19;s14;s13;s18s22;s15;d9s17;s17s20;s16s18;d18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;1.736,-.0013,0;-1.7547,6.0124,0;2.6938,1.3168,0;3.2858,.5022,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;

Duplicates CHEMBL5187256

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.sdf

Formula	C₂₄H₂₂F₃N₃O
MW	425.46
InChIKey	HNZDRDDIUOOHMM-XYULLFFJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.8261
PSA	54.02
MR	118.34
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.42339
PM7_Total_Energy_ev	-5496.52753
PM7_Electronic_Energy_ev	-46292.68309
PM7_Dipole_Debye	1.7289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	382.2
PM7_COSMO_Volue_cubic_ang	505.03
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.5215
PM7_Electronigativity_ev	4.5215
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.6533370863075927
OPENEYE_Name	3-[3-(2,3-dihydro-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-~{N}-[4-methyl-3-(trifluoromethyl)phenyl]propanamide
SMILES	c1cc(cc(c1)CCC(=O)Nc2ccc(c(c2)C(F)(F)F)C)c3cc4c(nc3)NCC4
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(F)(F)F)C)CCc1cccc(c1)c1cnc2c(c1)CCN2
InChI	1/C24H22F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,11-14H,6,8-10H2,1H3,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C24H22F3N3O/c1-15-5-7-20(13-21(15)24(25,26)27)30-22(31)8-6-16-3-2-4-17(11-16)19-12-18-9-10-28-23(18)29-14-19/h2-5,7,11-14H,6,8-10H2,1H3,(H,28,29)(H,30,31)
AuxInfo	1/1/N:21,1,3,2,4,22,5,23,19,20,7,6,8,9,14,13,10,12,11,16,15,18,17,24,29,30,31,26,25,27,28/E:(25,26,27)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOFFFHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;;;s2d7;d6s9s10;s6;d3s7;s4;s8d14;s5d8;d12;;s12;s19;s14;s13;s18s22;s15;d9s17;s17s20;s16s18;d18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s27;/rC:-2.6025,1.4957,0;-1.7328,1.002,0;-2.6068,2.5009,0;-5.0044,4.1154,0;-4.1361,4.6218,0;.868,1.5137,0;-.8719,2.5085,0;-5.0102,6.1206,0;;-.8675,1.5033,0;0,1.0058,0;1.736,1.0058,0;-1.7416,3.0124,0;-5.8712,4.6142,0;-5.8785,5.6142,0;-4.1346,5.627,0;1.736,-.0013,0;-1.7547,6.0124,0;2.6938,1.3168,0;3.2858,.5022,0;-7.3829,3.7326,0;-1.7459,4.0124,0;-1.7503,5.0124,0;-6.7474,6.1091,0;.868,-.4979,0;2.6938,-.3126,0;-2.6229,6.5086,0;-.8908,6.5161,0;-6.2524,6.9781,0;-7.2424,5.2402,0;-7.6163,6.6041,0;-3.034,1.2432,0;-1.7306,.502,0;-3.0417,2.7477,0;-5.003,3.6154,0;-3.7027,4.3724,0;.868,2.0137,0;-.4392,2.7591,0;-5.0138,6.6206,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;3.6573,.8368,0;3.6574,.1676,0;-7.6348,4.1645,0;-7.131,3.3007,0;-7.8149,3.4807,0;-2.2459,4.0102,0;-1.2459,4.0146,0;-1.2503,5.0145,0;-2.2503,5.0102,0;2.8483,-.7881,0;-2.625,7.0086,0;
Duplicates	CHEMBL5187256
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187256.sdf