CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188028_p7 (2529969)

Formula C₂₇H₂₈ClF₃N₅O₃

MW 563

InChIKey GPASQXJAEKUDFC-KHFCCMGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.56

logP 5.9833

PSA 88

MR 147.832

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.75912

PM7_Total_Energy_ev -7168.26471

PM7_Electronic_Energy_ev -60918.40184

PM7_Dipole_Debye 27.7305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.26

PM7_LUMO_Energy_ev -4.534

PM7_COSMO_Area_square_ang 545.63

PM7_COSMO_Volue_cubic_ang 633.97

PM7_Electron_Affinity_ev 4.534

PM7_Ionization_Energy_ev 11.26

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -7.897

PM7_Electronigativity_ev 7.897

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 9.271871691941719

OPENEYE_Name 4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)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)CC[NH+]4CCOCC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(nc1)C(F)(F)F)CC[NH+]1CCOCC1

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)/p+1/fC27H28ClF3N5O3/h33-35H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.3663,-6.5791,0;7.698,-5.4671,0;7.0105,-7.3507,0;8.3423,-6.2386,0;4.3259,-2.5101,0;6.7158,-3.8912,0;6.7173,-2.8912,0;-1.735,2.0001,0;0,2.0104,0;6.7133,-5.6412,0;1.7328,-.0038,0;8.4508,-1.8937,0;6.7187,-1.8912,0;2.601,1.495,0;7.5869,-.3924,0;8.0018,-7.1844,0;-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;5.9343,-6.3272,0;6.0436,-6.961,0;8.1314,-5.2177,0;7.5273,-4.9971,0;6.5764,-7.5988,0;7.1785,-7.8216,0;8.7757,-6.488,0;8.6639,-5.8558,0;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;6.2212,-5.5527,0;

Duplicates CHEMBL5188028_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.sdf

Formula	C₂₇H₂₈ClF₃N₅O₃
MW	563
InChIKey	GPASQXJAEKUDFC-KHFCCMGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.56
logP	5.9833
PSA	88
MR	147.832
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.75912
PM7_Total_Energy_ev	-7168.26471
PM7_Electronic_Energy_ev	-60918.40184
PM7_Dipole_Debye	27.7305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.26
PM7_LUMO_Energy_ev	-4.534
PM7_COSMO_Area_square_ang	545.63
PM7_COSMO_Volue_cubic_ang	633.97
PM7_Electron_Affinity_ev	4.534
PM7_Ionization_Energy_ev	11.26
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-7.897
PM7_Electronigativity_ev	7.897
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	9.271871691941719
OPENEYE_Name	4-[(4-chlorophenyl)carbamoyl-(2-morpholin-4-ium-4-ylethyl)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)CC[NH+]4CCOCC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)N(c1ccc(cc1C)C(=O)Nc1ccc(nc1)C(F)(F)F)CC[NH+]1CCOCC1
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)/p+1/fC27H28ClF3N5O3/h33-35H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;/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;6.3663,-6.5791,0;7.698,-5.4671,0;7.0105,-7.3507,0;8.3423,-6.2386,0;4.3259,-2.5101,0;6.7158,-3.8912,0;6.7173,-2.8912,0;-1.735,2.0001,0;0,2.0104,0;6.7133,-5.6412,0;1.7328,-.0038,0;8.4508,-1.8937,0;6.7187,-1.8912,0;2.601,1.495,0;7.5869,-.3924,0;8.0018,-7.1844,0;-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;5.9343,-6.3272,0;6.0436,-6.961,0;8.1314,-5.2177,0;7.5273,-4.9971,0;6.5764,-7.5988,0;7.1785,-7.8216,0;8.7757,-6.488,0;8.6639,-5.8558,0;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;6.2212,-5.5527,0;
Duplicates	CHEMBL5188028_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188028_p7.sdf