CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188923_p0 (2530932)

Formula C₂₃H₂₉Cl₂N₅O

MW 462.42

InChIKey DDUMZFBUNOKXMQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.2372

PSA 42.92

MR 140.583

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.12111

PM7_Total_Energy_ev -4975.23309

PM7_Electronic_Energy_ev -42992.15842

PM7_Dipole_Debye 4.12308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 461.61

PM7_COSMO_Volue_cubic_ang 549.84

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 7.817

PM7_Global_Hardness_ev 3.9085

PM7_Global_Softness_ev 0.2558526288857618

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.977125

PM7_Electrophilicity_ev 2.7358321926570297

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

SMILES c1ccnc(c1)C(=O)N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES O=C(c1ccccn1)N1CCN(CC1)CCCN1CCN(CC1)c1cccc(c1Cl)Cl

InChI 1/C23H29Cl2N5O/c24-19-5-3-7-21(22(19)25)29-15-11-27(12-16-29)9-4-10-28-13-17-30(18-14-28)23(31)20-6-1-2-8-26-20/h1-3,5-8H,4,9-18H2

InChI_3D 1S/C23H29Cl2N5O/c24-19-5-3-7-21(22(19)25)29-15-11-27(12-16-29)9-4-10-28-13-17-30(18-14-28)23(31)20-6-1-2-8-26-20/h1-3,5-8H,4,9-18H2

AuxInfo 1/0/N:1,3,2,21,5,6,4,7,22,23,17,18,19,20,13,14,15,16,9,11,8,10,12,30,31,24,27,28,25,26,29/E:(11,12)(13,14)(15,16)(17,18)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d8s9;d6;s11;;;;;s13;s14;s15;s16;;s21;s21;d7s11;s8s13s14;s12s15s16;s17s18s22;s19s20s23;d12;s9;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;2.641,13.518,0;-.8675,.4975,0;2.638,12.518,0;1.7794,14.0256,0;.8675,.4975,0;-.8675,1.5027,0;1.7646,12.0205,0;.9059,13.5281,0;.8941,12.5231,0;.8675,1.5027,0;1.735,2.0001,0;2.6275,10.5203,0;.8927,10.5255,0;.872,3.5003,0;2.6068,3.4952,0;2.6246,9.5153,0;.8898,9.5204,0;.875,4.5054,0;2.6098,4.5003,0;1.7498,7.0103,0;1.7527,8.0103,0;1.7468,6.0103,0;0,2.0104,0;1.7616,11.0205,0;1.7379,3.0001,0;1.7557,9.0103,0;1.7439,5.0103,0;2.5995,1.4976,0;.0444,14.0358,0;.0251,12.0282,0;0,-.5,0;3.0755,13.7654,0;-1.3001,.2469,0;3.0699,12.266,0;1.7831,14.5256,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7991,10.99,0;3.1198,10.4325,0;.4,10.4405,0;.724,10.9961,0;.7005,3.0306,0;.3798,3.5881,0;3.0995,3.5801,0;2.7756,3.0245,0;3.1171,9.6016,0;2.796,9.0456,0;.7156,9.0517,0;.3978,9.6096,0;.3825,4.4191,0;.7036,4.9751,0;2.784,4.9689,0;3.1018,4.411,0;2.2498,7.0088,0;1.2498,7.0118,0;1.2527,8.0118,0;2.2527,8.0088,0;2.2468,6.0089,0;1.2468,6.0118,0;

Duplicates CHEMBL5188923_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.sdf

Formula	C₂₃H₂₉Cl₂N₅O
MW	462.42
InChIKey	DDUMZFBUNOKXMQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.2372
PSA	42.92
MR	140.583
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.12111
PM7_Total_Energy_ev	-4975.23309
PM7_Electronic_Energy_ev	-42992.15842
PM7_Dipole_Debye	4.12308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	461.61
PM7_COSMO_Volue_cubic_ang	549.84
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	7.817
PM7_Global_Hardness_ev	3.9085
PM7_Global_Softness_ev	0.2558526288857618
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.977125
PM7_Electrophilicity_ev	2.7358321926570297
OPENEYE_Name	[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]piperazin-1-yl]-(2-pyridyl)methanone
SMILES	c1ccnc(c1)C(=O)N2CCN(CC2)CCCN3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	O=C(c1ccccn1)N1CCN(CC1)CCCN1CCN(CC1)c1cccc(c1Cl)Cl
InChI	1/C23H29Cl2N5O/c24-19-5-3-7-21(22(19)25)29-15-11-27(12-16-29)9-4-10-28-13-17-30(18-14-28)23(31)20-6-1-2-8-26-20/h1-3,5-8H,4,9-18H2
InChI_3D	1S/C23H29Cl2N5O/c24-19-5-3-7-21(22(19)25)29-15-11-27(12-16-29)9-4-10-28-13-17-30(18-14-28)23(31)20-6-1-2-8-26-20/h1-3,5-8H,4,9-18H2
AuxInfo	1/0/N:1,3,2,21,5,6,4,7,22,23,17,18,19,20,13,14,15,16,9,11,8,10,12,30,31,24,27,28,25,26,29/E:(11,12)(13,14)(15,16)(17,18)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;d5;d8s9;d6;s11;;;;;s13;s14;s15;s16;;s21;s21;d7s11;s8s13s14;s12s15s16;s17s18s22;s19s20s23;d12;s9;s10;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:;2.641,13.518,0;-.8675,.4975,0;2.638,12.518,0;1.7794,14.0256,0;.8675,.4975,0;-.8675,1.5027,0;1.7646,12.0205,0;.9059,13.5281,0;.8941,12.5231,0;.8675,1.5027,0;1.735,2.0001,0;2.6275,10.5203,0;.8927,10.5255,0;.872,3.5003,0;2.6068,3.4952,0;2.6246,9.5153,0;.8898,9.5204,0;.875,4.5054,0;2.6098,4.5003,0;1.7498,7.0103,0;1.7527,8.0103,0;1.7468,6.0103,0;0,2.0104,0;1.7616,11.0205,0;1.7379,3.0001,0;1.7557,9.0103,0;1.7439,5.0103,0;2.5995,1.4976,0;.0444,14.0358,0;.0251,12.0282,0;0,-.5,0;3.0755,13.7654,0;-1.3001,.2469,0;3.0699,12.266,0;1.7831,14.5256,0;1.3001,.2469,0;-1.3012,1.7514,0;2.7991,10.99,0;3.1198,10.4325,0;.4,10.4405,0;.724,10.9961,0;.7005,3.0306,0;.3798,3.5881,0;3.0995,3.5801,0;2.7756,3.0245,0;3.1171,9.6016,0;2.796,9.0456,0;.7156,9.0517,0;.3978,9.6096,0;.3825,4.4191,0;.7036,4.9751,0;2.784,4.9689,0;3.1018,4.411,0;2.2498,7.0088,0;1.2498,7.0118,0;1.2527,8.0118,0;2.2527,8.0088,0;2.2468,6.0089,0;1.2468,6.0118,0;
Duplicates	CHEMBL5188923_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p0.sdf