CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191274_p7 (2533572)

Formula C₂₈H₃₄ClN₄O

MW 478.06

InChIKey RHYPDBACSVDIFR-BIFRBUBQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 9

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 5.93

logP 6.9295

PSA 48.81

MR 151.82

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 161.45183

PM7_Total_Energy_ev -5198.55459

PM7_Electronic_Energy_ev -48834.7849

PM7_Dipole_Debye 27.53469

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.161

PM7_LUMO_Energy_ev -3.73

PM7_COSMO_Area_square_ang 501.14

PM7_COSMO_Volue_cubic_ang 593.1

PM7_Electron_Affinity_ev 3.73

PM7_Ionization_Energy_ev 10.161

PM7_Energy_Gap_ev 6.431

PM7_Global_Hardness_ev 3.2155

PM7_Global_Softness_ev 0.3109936246306951

PM7_Chemical_Potential_ev -6.9455

PM7_Electronigativity_ev 6.9455

PM7_Back_Donation_Energy_ev -0.803875

PM7_Electrophilicity_ev 7.501161600062199

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

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

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

InChI 1/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/p+1/fC28H34ClN4O/h30,32H/q+1

InChI_3D 1S/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/p+1

AuxInfo 1/1/N:25,24,26,27,1,2,3,4,11,7,8,9,10,5,6,28,22,23,20,21,13,15,14,12,18,17,16,19,34,32,31,30,29,33/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s27;s14s20s21;s22s23s28;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;s27;s27;s28;s28;s31;s32;s30;/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;-2.1928,5.1454,0;-1.5486,4.3806,0;-.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;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.515,5.5278,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;4.125,-5.1375,0;.4344,-4.758,0;1.1895,1.895,0;

Duplicates CHEMBL5191274_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.sdf

Formula	C₂₈H₃₄ClN₄O
MW	478.06
InChIKey	RHYPDBACSVDIFR-BIFRBUBQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	9
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	5.93
logP	6.9295
PSA	48.81
MR	151.82
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	161.45183
PM7_Total_Energy_ev	-5198.55459
PM7_Electronic_Energy_ev	-48834.7849
PM7_Dipole_Debye	27.53469
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.161
PM7_LUMO_Energy_ev	-3.73
PM7_COSMO_Area_square_ang	501.14
PM7_COSMO_Volue_cubic_ang	593.1
PM7_Electron_Affinity_ev	3.73
PM7_Ionization_Energy_ev	10.161
PM7_Energy_Gap_ev	6.431
PM7_Global_Hardness_ev	3.2155
PM7_Global_Softness_ev	0.3109936246306951
PM7_Chemical_Potential_ev	-6.9455
PM7_Electronigativity_ev	6.9455
PM7_Back_Donation_Energy_ev	-0.803875
PM7_Electrophilicity_ev	7.501161600062199
OPENEYE_Name	~{N}-[4-(4-butylpiperazin-4-ium-1-yl)phenyl]-2-(3-chloro-2-methyl-anilino)benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2)N3CC[NH+](CC3)CCCC)Nc4cccc(c4C)Cl
Canonical_SMILES	CCCC[NH+]1CCN(CC1)c1ccc(cc1)NC(=O)c1ccccc1Nc1cccc(c1C)Cl
InChI	1/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/p+1/fC28H34ClN4O/h30,32H/q+1
InChI_3D	1S/C28H33ClN4O/c1-3-4-16-32-17-19-33(20-18-32)23-14-12-22(13-15-23)30-28(34)24-8-5-6-10-27(24)31-26-11-7-9-25(29)21(26)2/h5-15,31H,3-4,16-20H2,1-2H3,(H,30,34)/p+1
AuxInfo	1/1/N:25,24,26,27,1,2,3,4,11,7,8,9,10,5,6,28,22,23,20,21,13,15,14,12,18,17,16,19,34,32,31,30,29,33/E:(12,13)(14,15)(17,18)(19,20)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;s2;d3;d5;s6;s3;d4;;s5d6;s9d10;d7s12;s8d13;d11s13;s12;;;s20;s21;s13;;s25;s26;s27;s14s20s21;s22s23s28;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;s27;s27;s28;s28;s31;s32;s30;/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;-2.1928,5.1454,0;-1.5486,4.3806,0;-.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;-2.5752,4.8233,0;-1.8104,5.4676,0;-2.515,5.5278,0;-1.1662,4.7027,0;-1.931,4.0585,0;-.5219,3.9379,0;-1.2867,3.2937,0;.1223,3.1731,0;-.6425,2.5289,0;4.125,-5.1375,0;.4344,-4.758,0;1.1895,1.895,0;
Duplicates	CHEMBL5191274_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191274_p7.sdf