CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199286_p7 (2542244)

Formula C₂₆H₃₀ClN₄O

MW 450

InChIKey QZHQKIFHCFWSTI-VMVFJFRYNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 6.1493

PSA 48.81

MR 142.206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.47026

PM7_Total_Energy_ev -4898.61154

PM7_Electronic_Energy_ev -44499.06083

PM7_Dipole_Debye 29.86729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.175

PM7_LUMO_Energy_ev -3.833

PM7_COSMO_Area_square_ang 464.43

PM7_COSMO_Volue_cubic_ang 547.84

PM7_Electron_Affinity_ev 3.833

PM7_Ionization_Energy_ev 10.175

PM7_Energy_Gap_ev 6.342

PM7_Global_Hardness_ev 3.171

PM7_Global_Softness_ev 0.315357931251971

PM7_Chemical_Potential_ev -7.004

PM7_Electronigativity_ev 7.004

PM7_Back_Donation_Energy_ev -0.79275

PM7_Electrophilicity_ev 7.7351018606117945

OPENEYE_Name 2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CC[NH+](CC3)CC)Nc4cccc(c4C)Cl

Canonical_SMILES CC[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl

InChI 1/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/p+1/fC26H30ClN4O/h28,30H/q+1

InChI_3D 1S/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/p+1

AuxInfo 1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,22,23,20,21,13,15,14,12,18,17,16,19,32,30,29,28,27,31/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s14s20s21;s22s23s26;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s28;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;4.125,-5.1375,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5199286_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.sdf

Formula	C₂₆H₃₀ClN₄O
MW	450
InChIKey	QZHQKIFHCFWSTI-VMVFJFRYNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	6.1493
PSA	48.81
MR	142.206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.47026
PM7_Total_Energy_ev	-4898.61154
PM7_Electronic_Energy_ev	-44499.06083
PM7_Dipole_Debye	29.86729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.175
PM7_LUMO_Energy_ev	-3.833
PM7_COSMO_Area_square_ang	464.43
PM7_COSMO_Volue_cubic_ang	547.84
PM7_Electron_Affinity_ev	3.833
PM7_Ionization_Energy_ev	10.175
PM7_Energy_Gap_ev	6.342
PM7_Global_Hardness_ev	3.171
PM7_Global_Softness_ev	0.315357931251971
PM7_Chemical_Potential_ev	-7.004
PM7_Electronigativity_ev	7.004
PM7_Back_Donation_Energy_ev	-0.79275
PM7_Electrophilicity_ev	7.7351018606117945
OPENEYE_Name	2-(3-chloro-2-methyl-anilino)-~{N}-[4-(4-ethylpiperazin-4-ium-1-yl)phenyl]benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CC[NH+](CC3)CC)Nc4cccc(c4C)Cl
Canonical_SMILES	CC[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/p+1/fC26H30ClN4O/h28,30H/q+1
InChI_3D	1S/C26H29ClN4O/c1-3-30-15-17-31(18-16-30)21-13-11-20(12-14-21)28-26(32)22-7-4-5-9-25(22)29-24-10-6-8-23(27)19(24)2/h4-14,29H,3,15-18H2,1-2H3,(H,28,32)/p+1
AuxInfo	1/1/N:25,24,26,1,2,3,4,11,7,8,9,10,5,6,22,23,20,21,13,15,14,12,18,17,16,19,32,30,29,28,27,31/E:(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s14s20s21;s22s23s26;s16s17;s15s19;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s29;s30;s28;/rC:.8614,-7.5081,0;1.7245,-8.0131,0;5.8489,-7.6464,0;.8614,-6.508,0;1.7349,-1.9951,0;-.0001,-1.9951,0;2.5965,-7.5131,0;4.9865,-7.1401,0;1.7349,-3.0003,0;-.0001,-3.0003,0;6.7217,-7.1476,0;1.7334,-6.008,0;5.8608,-5.6413,0;.8674,-1.4976,0;.8674,-3.508,0;2.6054,-6.508,0;4.988,-6.14,0;6.732,-6.1425,0;1.7334,-5.008,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;5.8622,-4.6413,0;-.9043,3.6158,0;-.2601,2.851,0;.8674,-.4976,0;.8674,1.5126,0;4.1235,-5.6375,0;.8674,-4.508,0;2.5994,-4.508,0;7.6002,-5.6464,0;.4276,-7.7568,0;1.7223,-8.5131,0;5.846,-8.1464,0;.4288,-6.2574,0;2.1675,-1.7445,0;-.4328,-1.7445,0;3.028,-7.7657,0;4.5524,-7.3882,0;2.1686,-3.249,0;-.4338,-3.249,0;7.1528,-7.4008,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;6.3622,-4.642,0;5.3622,-4.6405,0;5.863,-4.1413,0;-.5219,3.9379,0;-1.2867,3.2937,0;-1.2265,3.9982,0;.1223,3.1731,0;-.6425,2.5289,0;4.125,-5.1375,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5199286_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199286_p7.sdf