CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188825_p7 (2530821)

Formula C₂₃H₂₂ClN₄O₂

MW 421.91

InChIKey USIKREXUOJKBSI-LVYDUSOINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.06

logP 4.2536

PSA 78.91

MR 125.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.68382

PM7_Total_Energy_ev -4717.10385

PM7_Electronic_Energy_ev -37785.36491

PM7_Dipole_Debye 37.33502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.511

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 434.86

PM7_COSMO_Volue_cubic_ang 491.01

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 10.511

PM7_Energy_Gap_ev 6.29

PM7_Global_Hardness_ev 3.145

PM7_Global_Softness_ev 0.3179650238473768

PM7_Chemical_Potential_ev -7.366

PM7_Electronigativity_ev 7.366

PM7_Back_Donation_Energy_ev -0.78625

PM7_Electrophilicity_ev 8.62606613672496

OPENEYE_Name ~{N}-(4-chlorophenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide

SMILES c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)Cl)C(=O)N4CC[NH2+]CC4

Canonical_SMILES Clc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1

InChI 1/C23H21ClN4O2/c24-20-5-7-21(8-6-20)27-22(29)19-13-18(14-26-15-19)16-1-3-17(4-2-16)23(30)28-11-9-25-10-12-28/h1-8,13-15,25H,9-12H2,(H,27,29)/p+1/fC23H22ClN4O2/h25,27H/q+1

InChI_3D 1S/C23H21ClN4O2/c24-20-5-7-21(8-6-20)27-22(29)19-13-18(14-26-15-19)16-1-3-17(4-2-16)23(30)28-11-9-25-10-12-28/h1-8,13-15,25H,9-12H2,(H,27,29)/p+1

AuxInfo 1/1/N:1,2,3,4,7,8,5,6,20,21,22,23,9,10,11,12,14,13,15,17,16,19,18,30,25,24,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s25;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.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;5.2044,-1.014,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;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;6.0697,-1.5152,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;

Duplicates CHEMBL5188825_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.sdf

Formula	C₂₃H₂₂ClN₄O₂
MW	421.91
InChIKey	USIKREXUOJKBSI-LVYDUSOINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.06
logP	4.2536
PSA	78.91
MR	125.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.68382
PM7_Total_Energy_ev	-4717.10385
PM7_Electronic_Energy_ev	-37785.36491
PM7_Dipole_Debye	37.33502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.511
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	434.86
PM7_COSMO_Volue_cubic_ang	491.01
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	10.511
PM7_Energy_Gap_ev	6.29
PM7_Global_Hardness_ev	3.145
PM7_Global_Softness_ev	0.3179650238473768
PM7_Chemical_Potential_ev	-7.366
PM7_Electronigativity_ev	7.366
PM7_Back_Donation_Energy_ev	-0.78625
PM7_Electrophilicity_ev	8.62606613672496
OPENEYE_Name	~{N}-(4-chlorophenyl)-5-[4-(piperazin-4-ium-1-carbonyl)phenyl]pyridine-3-carboxamide
SMILES	c1cc(ccc1c2cc(cnc2)C(=O)Nc3ccc(cc3)Cl)C(=O)N4CC[NH2+]CC4
Canonical_SMILES	Clc1ccc(cc1)NC(=O)c1cncc(c1)c1ccc(cc1)C(=O)N1CC[NH2+]CC1
InChI	1/C23H21ClN4O2/c24-20-5-7-21(8-6-20)27-22(29)19-13-18(14-26-15-19)16-1-3-17(4-2-16)23(30)28-11-9-25-10-12-28/h1-8,13-15,25H,9-12H2,(H,27,29)/p+1/fC23H22ClN4O2/h25,27H/q+1
InChI_3D	1S/C23H21ClN4O2/c24-20-5-7-21(8-6-20)27-22(29)19-13-18(14-26-15-19)16-1-3-17(4-2-16)23(30)28-11-9-25-10-12-28/h1-8,13-15,25H,9-12H2,(H,27,29)/p+1
AuxInfo	1/1/N:1,2,3,4,7,8,5,6,20,21,22,23,9,10,11,12,14,13,15,17,16,19,18,30,25,24,27,26,29,28/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;d9s10s12;s3d4;s9d11;s5d6;s7d8;s14;s15;;;s20;s21;d10s11;s20s21;s18s22s23;s16s19;d18;d19;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s25;s27;s25;/rC:-1.7284,-1.0038,0;-2.5981,.4975,0;-2.5982,-1.5076,0;-3.4679,-.0063,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.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;5.2044,-1.014,0;-4.9867,-1.8887,0;1.7328,-.0038,0;-4.1156,-4.3901,0;-5.8504,-4.3926,0;-4.1171,-3.385,0;-5.8519,-3.3875,0;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;6.0697,-1.5152,0;-1.2947,-1.2525,0;-2.5981,.9975,0;-2.596,-2.0076,0;-3.9006,.2443,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.6235,-4.3016,0;-3.9421,-4.8591,0;-6.0226,-4.8621,0;-6.3428,-4.3056,0;-3.9476,-2.9146,0;-3.6245,-3.4707,0;-6.3443,-3.4746,0;-6.0227,-2.9176,0;-4.6596,-5.2808,0;2.6003,.995,0;-5.3039,-5.2817,0;
Duplicates	CHEMBL5188825_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188825_p7.sdf