CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188028_p0 (2529968)

Formula C₂₇H₂₇ClF₃N₅O₃

MW 561.99

InChIKey GPASQXJAEKUDFC-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 5.7691

PSA 86.8

MR 146.869

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.99194

PM7_Total_Energy_ev -7161.61917

PM7_Electronic_Energy_ev -60401.84191

PM7_Dipole_Debye 8.32325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.209

PM7_LUMO_Energy_ev -1.212

PM7_COSMO_Area_square_ang 539.26

PM7_COSMO_Volue_cubic_ang 627.71

PM7_Electron_Affinity_ev 1.212

PM7_Ionization_Energy_ev 9.209

PM7_Energy_Gap_ev 7.997

PM7_Global_Hardness_ev 3.9985

PM7_Global_Softness_ev 0.25009378516943853

PM7_Chemical_Potential_ev -5.2105

PM7_Electronigativity_ev 5.2105

PM7_Back_Donation_Energy_ev -0.999625

PM7_Electrophilicity_ev 3.394936882580968

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-[6-(trifluoromethyl)-3-pyridyl]benzamide

SMILES c1cc(c(cc1C(=O)Nc2ccc(nc2)C(F)(F)F)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(nc1)C(F)(F)F)CCN1CCOCC1

InChI 1/C27H27ClF3N5O3/c1-18-16-19(25(37)33-22-7-9-24(32-17-22)27(29,30)31)2-8-23(18)36(11-10-35-12-14-39-15-13-35)26(38)34-21-5-3-20(28)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,33,37)(H,34,38)/f/h33-34H

InChI_3D 1S/C27H27ClF3N5O3/c1-18-16-19(25(37)33-22-7-9-24(32-17-22)27(29,30)31)2-8-23(18)36(11-10-35-12-14-39-15-13-35)26(38)34-21-5-3-20(28)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,33,37)(H,34,38)

AuxInfo 1/1/N:24,1,6,7,3,4,5,2,8,25,26,20,21,22,23,9,10,12,11,16,13,14,15,17,18,19,27,39,36,37,38,28,30,31,29,32,33,34,35/E:(3,4)(5,6)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s9;s3d4;s5d10;s2d12;s6d7;s8;s11;;;;s20;s21;s12;;s25;s17;s10d17;s20s21s25;s14s18;s13s19;s15s19s26;d18;d19;s22s23;s27;s27;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:4.3302,.495,0;5.2,-.0089,0;9.3161,-.3949,0;10.1814,-1.8987,0;;10.1873,.1064,0;11.0526,-1.3974,0;-.8675,.4975,0;3.4605,-1.0063,0;.8675,1.5027,0;3.4648,-.0063,0;4.3303,-1.5102,0;9.3175,-1.395,0;.8675,.4975,0;5.2044,-1.014,0;11.06,-.3923,0;-.8675,1.5027,0;2.5995,.495,0;7.5855,-1.3924,0;5.8461,-5.3874,0;7.5811,-5.3899,0;5.8447,-6.3926,0;7.5797,-6.3951,0;4.3259,-2.5101,0;6.7158,-3.8912,0;6.7173,-2.8912,0;-1.735,2.0001,0;0,2.0104,0;6.7144,-4.8912,0;1.7328,-.0038,0;8.4508,-1.8937,0;6.7187,-1.8912,0;2.601,1.495,0;7.5869,-.3924,0;6.7115,-6.9016,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;11.9268,.1065,0;4.3302,.995,0;5.6326,.2418,0;8.8831,-.1449,0;10.1799,-2.3987,0;0,-.5,0;10.1866,.6064,0;11.4846,-1.6493,0;-1.3001,.2469,0;3.0268,-1.255,0;1.3012,1.7514,0;5.6767,-4.917,0;5.3535,-5.4731,0;8.0735,-5.477,0;7.7519,-4.92,0;5.3526,-6.3041,0;5.6712,-6.8615,0;7.7519,-6.8646,0;8.072,-6.3081,0;4.8259,-2.5123,0;3.8259,-2.5079,0;4.3237,-3.0101,0;6.2158,-3.8905,0;7.2158,-3.8919,0;7.2173,-2.8919,0;6.2173,-2.8905,0;1.7321,-.5038,0;8.45,-2.3937,0;

Duplicates CHEMBL5188028_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.sdf

Formula	C₂₇H₂₇ClF₃N₅O₃
MW	561.99
InChIKey	GPASQXJAEKUDFC-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	5.7691
PSA	86.8
MR	146.869
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.99194
PM7_Total_Energy_ev	-7161.61917
PM7_Electronic_Energy_ev	-60401.84191
PM7_Dipole_Debye	8.32325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.209
PM7_LUMO_Energy_ev	-1.212
PM7_COSMO_Area_square_ang	539.26
PM7_COSMO_Volue_cubic_ang	627.71
PM7_Electron_Affinity_ev	1.212
PM7_Ionization_Energy_ev	9.209
PM7_Energy_Gap_ev	7.997
PM7_Global_Hardness_ev	3.9985
PM7_Global_Softness_ev	0.25009378516943853
PM7_Chemical_Potential_ev	-5.2105
PM7_Electronigativity_ev	5.2105
PM7_Back_Donation_Energy_ev	-0.999625
PM7_Electrophilicity_ev	3.394936882580968
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholinoethyl)amino]-3-methyl-~{N}-[6-(trifluoromethyl)-3-pyridyl]benzamide
SMILES	c1cc(c(cc1C(=O)Nc2ccc(nc2)C(F)(F)F)C)N(C(=O)Nc3ccc(cc3)Cl)CCN4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(nc1)C(F)(F)F)CCN1CCOCC1
InChI	1/C27H27ClF3N5O3/c1-18-16-19(25(37)33-22-7-9-24(32-17-22)27(29,30)31)2-8-23(18)36(11-10-35-12-14-39-15-13-35)26(38)34-21-5-3-20(28)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,33,37)(H,34,38)/f/h33-34H
InChI_3D	1S/C27H27ClF3N5O3/c1-18-16-19(25(37)33-22-7-9-24(32-17-22)27(29,30)31)2-8-23(18)36(11-10-35-12-14-39-15-13-35)26(38)34-21-5-3-20(28)4-6-21/h2-9,16-17H,10-15H2,1H3,(H,33,37)(H,34,38)
AuxInfo	1/1/N:24,1,6,7,3,4,5,2,8,25,26,20,21,22,23,9,10,12,11,16,13,14,15,17,18,19,27,39,36,37,38,28,30,31,29,32,33,34,35/E:(3,4)(5,6)(12,13)(14,15)(29,30,31)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s4;d5;;;s1d9;s9;s3d4;s5d10;s2d12;s6d7;s8;s11;;;;s20;s21;s12;;s25;s17;s10d17;s20s21s25;s14s18;s13s19;s15s19s26;d18;d19;s22s23;s27;s27;s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;/rC:4.3302,.495,0;5.2,-.0089,0;9.3161,-.3949,0;10.1814,-1.8987,0;;10.1873,.1064,0;11.0526,-1.3974,0;-.8675,.4975,0;3.4605,-1.0063,0;.8675,1.5027,0;3.4648,-.0063,0;4.3303,-1.5102,0;9.3175,-1.395,0;.8675,.4975,0;5.2044,-1.014,0;11.06,-.3923,0;-.8675,1.5027,0;2.5995,.495,0;7.5855,-1.3924,0;5.8461,-5.3874,0;7.5811,-5.3899,0;5.8447,-6.3926,0;7.5797,-6.3951,0;4.3259,-2.5101,0;6.7158,-3.8912,0;6.7173,-2.8912,0;-1.735,2.0001,0;0,2.0104,0;6.7144,-4.8912,0;1.7328,-.0038,0;8.4508,-1.8937,0;6.7187,-1.8912,0;2.601,1.495,0;7.5869,-.3924,0;6.7115,-6.9016,0;-2.2324,1.1326,0;-1.2376,2.8676,0;-2.6025,2.4976,0;11.9268,.1065,0;4.3302,.995,0;5.6326,.2418,0;8.8831,-.1449,0;10.1799,-2.3987,0;0,-.5,0;10.1866,.6064,0;11.4846,-1.6493,0;-1.3001,.2469,0;3.0268,-1.255,0;1.3012,1.7514,0;5.6767,-4.917,0;5.3535,-5.4731,0;8.0735,-5.477,0;7.7519,-4.92,0;5.3526,-6.3041,0;5.6712,-6.8615,0;7.7519,-6.8646,0;8.072,-6.3081,0;4.8259,-2.5123,0;3.8259,-2.5079,0;4.3237,-3.0101,0;6.2158,-3.8905,0;7.2158,-3.8919,0;7.2173,-2.8919,0;6.2173,-2.8905,0;1.7321,-.5038,0;8.45,-2.3937,0;
Duplicates	CHEMBL5188028_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p0.sdf