CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191965_p0 (2534320)

Formula C₂₄H₂₁F₃N₄O₃

MW 470.45

InChIKey ZXHCEEVPKSOIAZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.2846

PSA 83.56

MR 126.599

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.96071

PM7_Total_Energy_ev -6258.94837

PM7_Electronic_Energy_ev -48082.83111

PM7_Dipole_Debye 5.97258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -1.214

PM7_COSMO_Area_square_ang 459.58

PM7_COSMO_Volue_cubic_ang 518.98

PM7_Electron_Affinity_ev 1.214

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.2525

PM7_Electronigativity_ev 5.2525

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.415718243159589

OPENEYE_Name 5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

SMILES c1cc(cc(c1)OC(F)(F)F)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4

Canonical_SMILES O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1)Nc1cccc(c1)OC(F)(F)F

InChI 1/C24H21F3N4O3/c25-24(26,27)34-21-3-1-2-20(13-21)30-22(32)19-12-18(14-29-15-19)16-4-6-17(7-5-16)23(33)31-10-8-28-9-11-31/h1-7,12-15,28H,8-11H2,(H,30,32)/f/h30H

InChI_3D 1S/C24H21F3N4O3/c25-24(26,27)34-21-3-1-2-20(13-21)30-22(32)19-12-18(14-29-15-19)16-4-6-17(7-5-16)23(33)31-10-8-28-9-11-31/h1-7,12-15,28H,8-11H2,(H,30,32)

AuxInfo 1/1/N:1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,24,32,33,34,26,25,28,27,30,29,31/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:5.1998,-.0063,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3323,.4912,0;5.1998,-1.0115,0;;3.4648,-1.0115,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;4.3323,-1.5192,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;5.1984,-3.7692,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;4.3324,-3.2692,0;5.6984,-2.9031,0;4.6984,-4.6352,0;6.0644,-4.2692,0;5.6325,.2444,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3323,.9912,0;5.6336,-1.2602,0;0,-.5,0;3.0311,-1.2602,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0199,-4.8729,0;-6.343,-4.3169,0;-3.6233,-4.3129,0;-3.9448,-4.8699,0;-6.344,-3.4859,0;-6.0254,-2.9285,0;-3.9449,-2.9255,0;-3.6247,-3.482,0;-4.9816,-5.3989,0;2.6003,.995,0;

Duplicates CHEMBL5191965_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.sdf

Formula	C₂₄H₂₁F₃N₄O₃
MW	470.45
InChIKey	ZXHCEEVPKSOIAZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.2846
PSA	83.56
MR	126.599
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.96071
PM7_Total_Energy_ev	-6258.94837
PM7_Electronic_Energy_ev	-48082.83111
PM7_Dipole_Debye	5.97258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-1.214
PM7_COSMO_Area_square_ang	459.58
PM7_COSMO_Volue_cubic_ang	518.98
PM7_Electron_Affinity_ev	1.214
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.2525
PM7_Electronigativity_ev	5.2525
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.415718243159589
OPENEYE_Name	5-[4-(piperazine-1-carbonyl)phenyl]-~{N}-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILES	c1cc(cc(c1)OC(F)(F)F)NC(=O)c2cc(cnc2)c3ccc(cc3)C(=O)N4CCNCC4
Canonical_SMILES	O=C(c1cncc(c1)c1ccc(cc1)C(=O)N1CCNCC1)Nc1cccc(c1)OC(F)(F)F
InChI	1/C24H21F3N4O3/c25-24(26,27)34-21-3-1-2-20(13-21)30-22(32)19-12-18(14-29-15-19)16-4-6-17(7-5-16)23(33)31-10-8-28-9-11-31/h1-7,12-15,28H,8-11H2,(H,30,32)/f/h30H
InChI_3D	1S/C24H21F3N4O3/c25-24(26,27)34-21-3-1-2-20(13-21)30-22(32)19-12-18(14-29-15-19)16-4-6-17(7-5-16)23(33)31-10-8-28-9-11-31/h1-7,12-15,28H,8-11H2,(H,30,32)
AuxInfo	1/1/N:1,6,7,2,3,4,5,20,21,22,23,8,9,10,11,12,14,13,15,16,17,19,18,24,32,33,34,26,25,28,27,30,29,31/E:(4,5)(6,7)(8,9)(10,11)(25,26,27)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;;;s2d3;d8s10s12;s4d5;s8d11;s6d9;d7s9;s14;s15;;;s20;s21;;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17s24;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s26;s28;/rC:5.1998,-.0063,0;-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3323,.4912,0;5.1998,-1.0115,0;;3.4648,-1.0115,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;-.8675,.4975,0;-3.4724,-1.0115,0;.8675,.4975,0;3.4648,-.0063,0;4.3323,-1.5192,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-5.8504,-4.4025,0;-4.1156,-4.4,0;-5.8519,-3.3974,0;-4.1171,-3.3949,0;5.1984,-3.7692,0;0,2.0104,0;-4.9823,-4.8989,0;-4.9852,-2.8887,0;2.5995,.495,0;-5.8534,-1.3899,0;1.7313,-1.0038,0;4.3324,-3.2692,0;5.6984,-2.9031,0;4.6984,-4.6352,0;6.0644,-4.2692,0;5.6325,.2444,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3323,.9912,0;5.6336,-1.2602,0;0,-.5,0;3.0311,-1.2602,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.0199,-4.8729,0;-6.343,-4.3169,0;-3.6233,-4.3129,0;-3.9448,-4.8699,0;-6.344,-3.4859,0;-6.0254,-2.9285,0;-3.9449,-2.9255,0;-3.6247,-3.482,0;-4.9816,-5.3989,0;2.6003,.995,0;
Duplicates	CHEMBL5191965_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191965_p0.sdf