CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195091_p0 (2537763)

Formula C₂₄H₃₀Cl₂N₄O

MW 461.43

InChIKey SJMJEVKDYIICJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.8422

PSA 30.03

MR 142.788

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.02077

PM7_Total_Energy_ev -4925.63687

PM7_Electronic_Energy_ev -42960.44586

PM7_Dipole_Debye 2.63394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.56

PM7_LUMO_Energy_ev -0.476

PM7_COSMO_Area_square_ang 464.21

PM7_COSMO_Volue_cubic_ang 559.19

PM7_Electron_Affinity_ev 0.476

PM7_Ionization_Energy_ev 8.56

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.5250277090549234

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

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES O=C(c1ccccc1)N1CCN(CC1)CCCN1CCN(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

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

AuxInfo 1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.124,10.403,0;4.1269,9.403,0;3.2594,10.9055,0;-.0047,-2.9977,0;3.2564,8.9004,0;2.3889,10.4029,0;-.0046,-1.9976,0;.8585,-3.5027,0;2.3829,9.3978,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.8674,8.5228,0;;1.7348,0,0;1.7348,7.0252,0;0,7.0252,0;0,1.0051,0;1.7348,1.0051,0;1.7348,6.0201,0;0,6.0201,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,7.5228,0;.8674,1.5126,0;.8674,5.5126,0;.0014,9.0228,0;2.5935,-3.5078,0;2.6069,-1.5002,0;4.557,10.653,0;4.5603,9.1536,0;3.2601,11.4055,0;-.4384,-3.2464,0;3.2579,8.4004,0;1.9566,10.6542,0;-.4372,-1.747,0;.8563,-4.0027,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9049,7.4954,0;2.2273,6.9388,0;-.4925,6.9388,0;-.1701,7.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,6.1079,0;1.9076,5.5509,0;-.1728,5.5509,0;-.4922,6.1079,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL5195091_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.sdf

Formula	C₂₄H₃₀Cl₂N₄O
MW	461.43
InChIKey	SJMJEVKDYIICJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.8422
PSA	30.03
MR	142.788
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.02077
PM7_Total_Energy_ev	-4925.63687
PM7_Electronic_Energy_ev	-42960.44586
PM7_Dipole_Debye	2.63394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.56
PM7_LUMO_Energy_ev	-0.476
PM7_COSMO_Area_square_ang	464.21
PM7_COSMO_Volue_cubic_ang	559.19
PM7_Electron_Affinity_ev	0.476
PM7_Ionization_Energy_ev	8.56
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.5250277090549234
OPENEYE_Name	[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]piperazin-1-yl]-phenyl-methanone
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	O=C(c1ccccc1)N1CCN(CC1)CCCN1CCN(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
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
AuxInfo	1/0/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)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.124,10.403,0;4.1269,9.403,0;3.2594,10.9055,0;-.0047,-2.9977,0;3.2564,8.9004,0;2.3889,10.4029,0;-.0046,-1.9976,0;.8585,-3.5027,0;2.3829,9.3978,0;.8674,-1.4976,0;1.7305,-3.0027,0;1.7394,-1.9976,0;.8674,8.5228,0;;1.7348,0,0;1.7348,7.0252,0;0,7.0252,0;0,1.0051,0;1.7348,1.0051,0;1.7348,6.0201,0;0,6.0201,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;.8674,-.4976,0;.8674,7.5228,0;.8674,1.5126,0;.8674,5.5126,0;.0014,9.0228,0;2.5935,-3.5078,0;2.6069,-1.5002,0;4.557,10.653,0;4.5603,9.1536,0;3.2601,11.4055,0;-.4384,-3.2464,0;3.2579,8.4004,0;1.9566,10.6542,0;-.4372,-1.747,0;.8563,-4.0027,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.9049,7.4954,0;2.2273,6.9388,0;-.4925,6.9388,0;-.1701,7.4954,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.227,6.1079,0;1.9076,5.5509,0;-.1728,5.5509,0;-.4922,6.1079,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL5195091_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195091_p0.sdf