CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194299_p0 (2536901)

Formula C₂₉H₃₀ClF₃N₄O

MW 543.03

InChIKey RPKPMGRPXLRWGH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.31

logP 6.1621

PSA 48.47

MR 150.86

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.74661

PM7_Total_Energy_ev -6671.52182

PM7_Electronic_Energy_ev -58107.54574

PM7_Dipole_Debye 1.93844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.502

PM7_COSMO_Area_square_ang 533.56

PM7_COSMO_Volue_cubic_ang 625.18

PM7_Electron_Affinity_ev 1.502

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 6.861

PM7_Global_Hardness_ev 3.4305

PM7_Global_Softness_ev 0.2915026963999417

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.857625

PM7_Electrophilicity_ev 3.5460656245445272

OPENEYE_Name 5-[4-chloro-3-(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide

SMILES c1cc(c(cc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C(F)(F)F)Cl

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(c(c1)C(F)(F)F)Cl)C

InChI 1/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/f/h35H

InChI_3D 1S/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/t21-/m0/s1

AuxInfo 1/1/N:27,28,3,1,2,21,19,5,6,4,24,25,22,23,7,20,8,13,9,10,26,11,12,14,16,17,15,18,29,38,35,36,37,30,33,32,31,34/E:(11,12)(13,14)(31,32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1d7;s2d8s9;;s11;s3d11;s7;s4d12;s5d14;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s8d17;s15s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;/rC:2.5981,.4975,0;;-6.1578,-2.0233,0;-6.5047,-1.0793,0;3.4679,-.0063,0;-.8675,.4975,0;1.7284,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;2.5982,-1.5076,0;-5.8651,-.3033,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;2.5938,-2.5076,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;3.5938,-2.512,0;1.5939,-2.5032,0;2.5894,-3.5076,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.4775,-2.4077,0;-6.9976,-.9953,0;3.9006,.2443,0;-1.3001,.2469,0;1.2947,-1.2525,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;-3.6839,2.1194,0;

Duplicates CHEMBL5194299_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.sdf

Formula	C₂₉H₃₀ClF₃N₄O
MW	543.03
InChIKey	RPKPMGRPXLRWGH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.31
logP	6.1621
PSA	48.47
MR	150.86
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.74661
PM7_Total_Energy_ev	-6671.52182
PM7_Electronic_Energy_ev	-58107.54574
PM7_Dipole_Debye	1.93844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.502
PM7_COSMO_Area_square_ang	533.56
PM7_COSMO_Volue_cubic_ang	625.18
PM7_Electron_Affinity_ev	1.502
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	6.861
PM7_Global_Hardness_ev	3.4305
PM7_Global_Softness_ev	0.2915026963999417
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.857625
PM7_Electrophilicity_ev	3.5460656245445272
OPENEYE_Name	5-[4-chloro-3-(trifluoromethyl)phenyl]-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]pyridine-2-carboxamide
SMILES	c1cc(c(cc1c2ccc(nc2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3)C(F)(F)F)Cl
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)c1ccc(cn1)c1ccc(c(c1)C(F)(F)F)Cl)C
InChI	1/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/f/h35H
InChI_3D	1S/C29H30ClF3N4O/c1-18-3-10-27(37-13-11-36(2)12-14-37)23-16-21(6-7-22(18)23)35-28(38)26-9-5-20(17-34-26)19-4-8-25(30)24(15-19)29(31,32)33/h3-5,8-10,15,17,21H,6-7,11-14,16H2,1-2H3,(H,35,38)/t21-/m0/s1
AuxInfo	1/1/N:27,28,3,1,2,21,19,5,6,4,24,25,22,23,7,20,8,13,9,10,26,11,12,14,16,17,15,18,29,38,35,36,37,30,33,32,31,34/E:(11,12)(13,14)(31,32,33)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOFFFClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;d2;;;s1d7;s2d8s9;;s11;s3d11;s7;s4d12;s5d14;s6;s17;s11;s12;s19;;;s22;s23;s20s21;s13;;s14;s8d17;s15s22s23;s24s25s28;s18s26;d18;s29;s29;s29;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s33;/rC:2.5981,.4975,0;;-6.1578,-2.0233,0;-6.5047,-1.0793,0;3.4679,-.0063,0;-.8675,.4975,0;1.7284,-1.0038,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-4.5273,-1.4242,0;-4.8753,-.4806,0;-5.1715,-2.1912,0;2.5982,-1.5076,0;-5.8651,-.3033,0;3.4724,-1.0115,0;-.8675,1.5027,0;-2.3856,2.3732,0;-3.5417,-1.5936,0;-4.2378,.2934,0;-2.897,-.8229,0;-7.4544,1.5073,0;-5.826,2.1056,0;-7.801,2.4507,0;-6.1727,3.049,0;-3.245,.1207,0;-4.827,-3.13,0;-7.5067,4.1649,0;2.5938,-2.5076,0;0,2.0104,0;-6.4686,1.3393,0;-7.1619,3.2262,0;-3.2502,1.8707,0;-2.3886,3.3732,0;3.5938,-2.512,0;1.5939,-2.5032,0;2.5894,-3.5076,0;4.3377,-1.5127,0;2.5981,.9975,0;0,-.5,0;-6.4775,-2.4077,0;-6.9976,-.9953,0;3.9006,.2443,0;-1.3001,.2469,0;1.2947,-1.2525,0;1.3012,1.7514,0;-3.1081,-1.8426,0;-3.7111,-2.064,0;-4.6725,.5404,0;-4.0689,.764,0;-2.4648,-.5714,0;-2.5746,-1.2051,0;-7.452,1.0073,0;-7.9465,1.4185,0;-5.3935,2.3565,0;-5.5042,1.7229,0;-8.2328,2.1986,0;-8.125,2.8315,0;-6.1722,3.549,0;-5.6803,3.1364,0;-2.7529,.2093,0;-4.3576,-2.9577,0;-5.2963,-3.3023,0;-4.6547,-3.5994,0;-7.976,3.9925,0;-7.0374,4.3373,0;-7.6791,4.6342,0;-3.6839,2.1194,0;
Duplicates	CHEMBL5194299_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194299_p0.sdf