CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195091_p7 (2537764)

Formula C₂₄H₃₂Cl₂N₄O

MW 463.45

InChIKey SJMJEVKDYIICJQ-DVRMPYFENA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 4.2706

PSA 32.43

MR 144.713

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 361.86595

PM7_Total_Energy_ev -4937.46431

PM7_Electronic_Energy_ev -43838.31658

PM7_Dipole_Debye 16.28267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.65

PM7_LUMO_Energy_ev -6.69

PM7_COSMO_Area_square_ang 472.83

PM7_COSMO_Volue_cubic_ang 562.58

PM7_Electron_Affinity_ev 6.69

PM7_Ionization_Energy_ev 13.65

PM7_Energy_Gap_ev 6.96

PM7_Global_Hardness_ev 3.48

PM7_Global_Softness_ev 0.28735632183908044

PM7_Chemical_Potential_ev -10.17

PM7_Electronigativity_ev 10.17

PM7_Back_Donation_Energy_ev -0.87

PM7_Electrophilicity_ev 14.860474137931034

OPENEYE_Name [4-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]-phenyl-methanone

SMILES c1ccc(cc1)C(=O)N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES O=C(c1ccccc1)N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C24H30Cl2N4O/c25-21-8-4-9-22(23(21)26)29-16-12-27(13-17-29)10-5-11-28-14-18-30(19-15-28)24(31)20-6-2-1-3-7-20/h1-4,6-9H,5,10-19H2/p+2/fC24H32Cl2N4O/h27-28H/q+2

InChI_3D 1S/C24H30Cl2N4O/c25-21-8-4-9-22(23(21)26)29-16-12-27(13-17-29)10-5-11-28-14-18-30(19-15-28)24(31)20-6-2-1-3-7-20/h1-4,6-9H,5,10-19H2/p+2

AuxInfo 1/1/N:1,2,3,4,22,5,6,8,7,23,24,18,19,20,21,14,15,16,17,9,11,10,12,13,30,31,27,28,25,26,29/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;;;;;s14;s15;s16;s17;;s22;s22;s10s14s15;s13s16s17;s18s19s23;s20s21s24;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:.5806,10.6094,0;.5835,9.6094,0;-.284,11.112,0;-.0047,-2.9977,0;-.2871,9.1068,0;-1.1546,10.6094,0;-.0046,-1.9976,0;.8585,-3.5027,0;-1.1605,9.6042,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-2.676,8.7292,0;;1.7348,0,0;-1.8086,7.2316,0;-3.5434,7.2316,0;0,1.0051,0;1.7348,1.0051,0;-1.8086,6.2265,0;-3.5434,6.2265,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;-2.676,7.7292,0;.8674,1.5126,0;-2.676,5.719,0;-3.5421,9.2292,0;2.5935,-3.5078,0;2.6069,-1.5002,0;1.0136,10.8594,0;1.0168,9.36,0;-.2833,11.612,0;-.4384,-3.2464,0;-.2856,8.6068,0;-1.5868,10.8606,0;-.4372,-1.747,0;.8563,-4.0027,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-1.6385,7.7018,0;-1.3162,7.1453,0;-4.0359,7.1453,0;-3.7136,7.7018,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3164,6.3143,0;-1.6358,5.7573,0;-3.7163,5.7573,0;-4.0357,6.3143,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;-2.9982,5.3366,0;

Duplicates CHEMBL5195091_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.sdf

Formula	C₂₄H₃₂Cl₂N₄O
MW	463.45
InChIKey	SJMJEVKDYIICJQ-DVRMPYFENA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	4.2706
PSA	32.43
MR	144.713
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	361.86595
PM7_Total_Energy_ev	-4937.46431
PM7_Electronic_Energy_ev	-43838.31658
PM7_Dipole_Debye	16.28267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.65
PM7_LUMO_Energy_ev	-6.69
PM7_COSMO_Area_square_ang	472.83
PM7_COSMO_Volue_cubic_ang	562.58
PM7_Electron_Affinity_ev	6.69
PM7_Ionization_Energy_ev	13.65
PM7_Energy_Gap_ev	6.96
PM7_Global_Hardness_ev	3.48
PM7_Global_Softness_ev	0.28735632183908044
PM7_Chemical_Potential_ev	-10.17
PM7_Electronigativity_ev	10.17
PM7_Back_Donation_Energy_ev	-0.87
PM7_Electrophilicity_ev	14.860474137931034
OPENEYE_Name	[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	O=C(c1ccccc1)N1CC[NH+](CC1)CCC[NH+]1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C24H30Cl2N4O/c25-21-8-4-9-22(23(21)26)29-16-12-27(13-17-29)10-5-11-28-14-18-30(19-15-28)24(31)20-6-2-1-3-7-20/h1-4,6-9H,5,10-19H2/p+2/fC24H32Cl2N4O/h27-28H/q+2
InChI_3D	1S/C24H30Cl2N4O/c25-21-8-4-9-22(23(21)26)29-16-12-27(13-17-29)10-5-11-28-14-18-30(19-15-28)24(31)20-6-2-1-3-7-20/h1-4,6-9H,5,10-19H2/p+2
AuxInfo	1/1/N:1,2,3,4,22,5,6,8,7,23,24,18,19,20,21,14,15,16,17,9,11,10,12,13,30,31,27,28,25,26,29/E:(2,3)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d8;d10s11;s9;;;;;s14;s15;s16;s17;;s22;s22;s10s14s15;s13s16s17;s18s19s23;s20s21s24;d13;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;/rC:.5806,10.6094,0;.5835,9.6094,0;-.284,11.112,0;-.0047,-2.9977,0;-.2871,9.1068,0;-1.1546,10.6094,0;-.0046,-1.9976,0;.8585,-3.5027,0;-1.1605,9.6042,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;-2.676,8.7292,0;;1.7348,0,0;-1.8086,7.2316,0;-3.5434,7.2316,0;0,1.0051,0;1.7348,1.0051,0;-1.8086,6.2265,0;-3.5434,6.2265,0;-.9043,3.6158,0;-.2601,2.851,0;-1.5486,4.3806,0;.8674,-.4976,0;-2.676,7.7292,0;.8674,1.5126,0;-2.676,5.719,0;-3.5421,9.2292,0;2.5935,-3.5078,0;2.6069,-1.5002,0;1.0136,10.8594,0;1.0168,9.36,0;-.2833,11.612,0;-.4384,-3.2464,0;-.2856,8.6068,0;-1.5868,10.8606,0;-.4372,-1.747,0;.8563,-4.0027,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-1.6385,7.7018,0;-1.3162,7.1453,0;-4.0359,7.1453,0;-3.7136,7.7018,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.3164,6.3143,0;-1.6358,5.7573,0;-3.7163,5.7573,0;-4.0357,6.3143,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;-2.9982,5.3366,0;
Duplicates	CHEMBL5195091_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p7.sdf