CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199938_p0 (2542929)

Formula C₃₁H₃₆F₃N₇

MW 563.67

InChIKey XTJARSYKQDZEOI-YLHGWYNBNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 6.5957

PSA 62.11

MR 160.478

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.97771

PM7_Total_Energy_ev -6993.51956

PM7_Electronic_Energy_ev -69095.9014

PM7_Dipole_Debye 8.27675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.002

PM7_COSMO_Area_square_ang 551.04

PM7_COSMO_Volue_cubic_ang 685.62

PM7_Electron_Affinity_ev 1.002

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.769

PM7_Global_Hardness_ev 3.8845

PM7_Global_Softness_ev 0.2574333891105676

PM7_Chemical_Potential_ev -4.8865

PM7_Electronigativity_ev 4.8865

PM7_Back_Donation_Energy_ev -0.971125

PM7_Electrophilicity_ev 3.0734820762002832

OPENEYE_Name 4-[3-[1-[2-(dimethylamino)ethyl]-4-piperidyl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-~{N}-(3,5-dimethylphenyl)pyrimidin-2-amine

SMILES c1cc(ccc1c2c(n(cn2)C3CCN(CC3)CCN(C)C)c4ccnc(n4)Nc5cc(cc(c5)C)C)C(F)(F)F

Canonical_SMILES CN(CCN1CCC(CC1)n1cnc(c1c1ccnc(n1)Nc1cc(C)cc(c1)C)c1ccc(cc1)C(F)(F)F)C

InChI 1/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/f/h37H

InChI_3D 1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,20,21,9,22,23,30,29,6,7,8,10,13,14,11,12,15,24,16,17,18,19,31,39,40,41,32,33,37,34,38,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(21,22)(32,33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;;s1d2;s3d4;d6s7;s6d8;d7s8;s5;s11;s16d17;;;;s20;s21;s20s21;s13;s14;;;;s29;s12;s9d19;d10s17;d16s19;s10s18s24;s22s23s29;s15s19;s27s28s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;/rC:3.3711,-3.1923,0;2.8321,-1.5432,0;4.3266,-2.8801,0;3.7876,-1.2309,0;;2.611,4.513,0;3.4741,3.0078,0;1.7391,3.0128,0;0,1.0051,0;.3675,-3.7881,0;2.6287,-2.5223,0;4.5397,-1.8978,0;3.477,4.013,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-1.6792,-1.9033,0;-1.0327,-3.5134,0;-2.612,-2.2779,0;-1.9655,-3.888,0;-.8943,-2.523,0;4.3438,4.5117,0;.8782,4.5217,0;-6.3305,-3.7728,0;-5.6851,-5.3801,0;-3.6879,-3.6448,0;-4.6158,-4.0174,0;5.4902,-1.5871,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-2.7599,-3.2721,0;2.6023,1.5026,0;-5.5438,-4.3901,0;5.8009,-2.5377,0;5.1796,-.6366,0;6.4407,-1.2765,0;3.2673,-3.6814,0;2.4595,-1.2098,0;4.6977,-3.2151,0;3.8893,-.7414,0;-.4327,-.2506,0;2.6124,5.013,0;3.9071,2.7578,0;1.3047,2.7653,0;-.4337,1.2538,0;.0743,-4.1931,0;-1.3063,-1.5703,0;-1.9429,-1.4785,0;-.9293,-4.0026,0;-.533,-3.496,0;-2.714,-1.7884,0;-3.1118,-2.2924,0;-2.3365,-4.2232,0;-1.7006,-4.312,0;-.6582,-2.0822,0;4.0944,4.9451,0;4.5931,4.0784,0;4.7771,4.7611,0;1.1301,4.9537,0;.6263,4.0898,0;.4463,4.7736,0;-6.6392,-4.1661,0;-6.0219,-3.3794,0;-6.7239,-3.4641,0;-6.1801,-5.3094,0;-5.1901,-5.4507,0;-5.7557,-5.875,0;-3.5016,-4.1088,0;-3.8742,-3.1808,0;-4.8022,-3.5534,0;-4.4295,-4.4814,0;3.0346,1.2513,0;

Duplicates CHEMBL5199938_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.sdf

Formula	C₃₁H₃₆F₃N₇
MW	563.67
InChIKey	XTJARSYKQDZEOI-YLHGWYNBNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	6.5957
PSA	62.11
MR	160.478
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.97771
PM7_Total_Energy_ev	-6993.51956
PM7_Electronic_Energy_ev	-69095.9014
PM7_Dipole_Debye	8.27675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.002
PM7_COSMO_Area_square_ang	551.04
PM7_COSMO_Volue_cubic_ang	685.62
PM7_Electron_Affinity_ev	1.002
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.769
PM7_Global_Hardness_ev	3.8845
PM7_Global_Softness_ev	0.2574333891105676
PM7_Chemical_Potential_ev	-4.8865
PM7_Electronigativity_ev	4.8865
PM7_Back_Donation_Energy_ev	-0.971125
PM7_Electrophilicity_ev	3.0734820762002832
OPENEYE_Name	4-[3-[1-[2-(dimethylamino)ethyl]-4-piperidyl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]-~{N}-(3,5-dimethylphenyl)pyrimidin-2-amine
SMILES	c1cc(ccc1c2c(n(cn2)C3CCN(CC3)CCN(C)C)c4ccnc(n4)Nc5cc(cc(c5)C)C)C(F)(F)F
Canonical_SMILES	CN(CCN1CCC(CC1)n1cnc(c1c1ccnc(n1)Nc1cc(C)cc(c1)C)c1ccc(cc1)C(F)(F)F)C
InChI	1/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)/f/h37H
InChI_3D	1S/C31H36F3N7/c1-21-17-22(2)19-25(18-21)37-30-35-12-9-27(38-30)29-28(23-5-7-24(8-6-23)31(32,33)34)36-20-41(29)26-10-13-40(14-11-26)16-15-39(3)4/h5-9,12,17-20,26H,10-11,13-16H2,1-4H3,(H,35,37,38)
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,20,21,9,22,23,30,29,6,7,8,10,13,14,11,12,15,24,16,17,18,19,31,39,40,41,32,33,37,34,38,36,35/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)(18,19)(21,22)(32,33,34)/F:m/E:m/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;;s1d2;s3d4;d6s7;s6d8;d7s8;s5;s11;s16d17;;;;s20;s21;s20s21;s13;s14;;;;s29;s12;s9d19;d10s17;d16s19;s10s18s24;s22s23s29;s15s19;s27s28s30;s31;s31;s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s37;/rC:3.3711,-3.1923,0;2.8321,-1.5432,0;4.3266,-2.8801,0;3.7876,-1.2309,0;;2.611,4.513,0;3.4741,3.0078,0;1.7391,3.0128,0;0,1.0051,0;.3675,-3.7881,0;2.6287,-2.5223,0;4.5397,-1.8978,0;3.477,4.013,0;1.742,4.018,0;2.6052,2.5026,0;.8674,-.4976,0;1.6782,-2.8329,0;.8674,-2.2476,0;1.7348,1.0051,0;-1.6792,-1.9033,0;-1.0327,-3.5134,0;-2.612,-2.2779,0;-1.9655,-3.888,0;-.8943,-2.523,0;4.3438,4.5117,0;.8782,4.5217,0;-6.3305,-3.7728,0;-5.6851,-5.3801,0;-3.6879,-3.6448,0;-4.6158,-4.0174,0;5.4902,-1.5871,0;.8674,1.5126,0;1.3691,-3.7854,0;1.7348,0,0;.0564,-2.8331,0;-2.7599,-3.2721,0;2.6023,1.5026,0;-5.5438,-4.3901,0;5.8009,-2.5377,0;5.1796,-.6366,0;6.4407,-1.2765,0;3.2673,-3.6814,0;2.4595,-1.2098,0;4.6977,-3.2151,0;3.8893,-.7414,0;-.4327,-.2506,0;2.6124,5.013,0;3.9071,2.7578,0;1.3047,2.7653,0;-.4337,1.2538,0;.0743,-4.1931,0;-1.3063,-1.5703,0;-1.9429,-1.4785,0;-.9293,-4.0026,0;-.533,-3.496,0;-2.714,-1.7884,0;-3.1118,-2.2924,0;-2.3365,-4.2232,0;-1.7006,-4.312,0;-.6582,-2.0822,0;4.0944,4.9451,0;4.5931,4.0784,0;4.7771,4.7611,0;1.1301,4.9537,0;.6263,4.0898,0;.4463,4.7736,0;-6.6392,-4.1661,0;-6.0219,-3.3794,0;-6.7239,-3.4641,0;-6.1801,-5.3094,0;-5.1901,-5.4507,0;-5.7557,-5.875,0;-3.5016,-4.1088,0;-3.8742,-3.1808,0;-4.8022,-3.5534,0;-4.4295,-4.4814,0;3.0346,1.2513,0;
Duplicates	CHEMBL5199938_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199938_p0.sdf