CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188923_p7 (2530933)

Formula C₂₃H₃₁Cl₂N₅O

MW 464.44

InChIKey DDUMZFBUNOKXMQ-HZCKBEEPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.43

logP 3.6656

PSA 45.32

MR 142.508

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 374.50355

PM7_Total_Energy_ev -4987.08569

PM7_Electronic_Energy_ev -43658.34442

PM7_Dipole_Debye 19.63794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.676

PM7_LUMO_Energy_ev -6.623

PM7_COSMO_Area_square_ang 474.32

PM7_COSMO_Volue_cubic_ang 556.7

PM7_Electron_Affinity_ev 6.623

PM7_Ionization_Energy_ev 13.676

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -10.1495

PM7_Electronigativity_ev 10.1495

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 14.605465794697292

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

SMILES c1ccnc(c1)C(=O)N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl

Canonical_SMILES O=C(c1ccccn1)N1CC[NH+](CC1)CCC[NH+]1CCN(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/p+2/fC23H31Cl2N5O/h27-28H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:;-.9018,13.7349,0;-.8675,.4975,0;-.9048,12.7348,0;-1.7634,14.2425,0;.8675,.4975,0;-.8675,1.5027,0;-1.7783,12.2374,0;-2.6369,13.745,0;-2.6487,12.74,0;.8675,1.5027,0;1.735,2.0001,0;-.9153,10.7372,0;-2.6501,10.7423,0;.872,3.5003,0;2.6068,3.4952,0;-.9182,9.7321,0;-2.653,9.7373,0;.875,4.5054,0;2.6098,4.5003,0;-.0216,7.1188,0;-.6636,7.8855,0;.6204,6.3521,0;0,2.0104,0;-1.7812,11.2374,0;1.7379,3.0001,0;-1.7871,9.2272,0;1.7439,5.0103,0;2.5995,1.4976,0;-3.4984,14.2527,0;-3.5177,12.2451,0;0,-.5,0;-.4673,13.9823,0;-1.3001,.2469,0;-.4729,12.4829,0;-1.7597,14.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7437,11.2069,0;-.4231,10.6494,0;-3.1428,10.6574,0;-2.8188,11.213,0;.7005,3.0306,0;.3798,3.5881,0;3.0995,3.5801,0;2.7756,3.0245,0;-.4258,9.8185,0;-.7468,9.2624,0;-2.8272,9.2686,0;-3.145,9.8265,0;.3825,4.4191,0;.7036,4.9751,0;2.784,4.9689,0;3.1018,4.411,0;.3617,7.4398,0;-.405,6.7978,0;-1.047,7.5645,0;-.2803,8.2065,0;1.0037,6.6731,0;.237,6.0311,0;-2.1104,8.8457,0;2.0671,5.3918,0;

Duplicates CHEMBL5188923_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.sdf

Formula	C₂₃H₃₁Cl₂N₅O
MW	464.44
InChIKey	DDUMZFBUNOKXMQ-HZCKBEEPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.43
logP	3.6656
PSA	45.32
MR	142.508
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	374.50355
PM7_Total_Energy_ev	-4987.08569
PM7_Electronic_Energy_ev	-43658.34442
PM7_Dipole_Debye	19.63794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.676
PM7_LUMO_Energy_ev	-6.623
PM7_COSMO_Area_square_ang	474.32
PM7_COSMO_Volue_cubic_ang	556.7
PM7_Electron_Affinity_ev	6.623
PM7_Ionization_Energy_ev	13.676
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-10.1495
PM7_Electronigativity_ev	10.1495
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	14.605465794697292
OPENEYE_Name	[4-[3-[4-(2,3-dichlorophenyl)piperazin-1-ium-1-yl]propyl]piperazin-4-ium-1-yl]-(2-pyridyl)methanone
SMILES	c1ccnc(c1)C(=O)N2CC[NH+](CC2)CCC[NH+]3CCN(CC3)c4cccc(c4Cl)Cl
Canonical_SMILES	O=C(c1ccccn1)N1CC[NH+](CC1)CCC[NH+]1CCN(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/p+2/fC23H31Cl2N5O/h27-28H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;s28;/rC:;-.9018,13.7349,0;-.8675,.4975,0;-.9048,12.7348,0;-1.7634,14.2425,0;.8675,.4975,0;-.8675,1.5027,0;-1.7783,12.2374,0;-2.6369,13.745,0;-2.6487,12.74,0;.8675,1.5027,0;1.735,2.0001,0;-.9153,10.7372,0;-2.6501,10.7423,0;.872,3.5003,0;2.6068,3.4952,0;-.9182,9.7321,0;-2.653,9.7373,0;.875,4.5054,0;2.6098,4.5003,0;-.0216,7.1188,0;-.6636,7.8855,0;.6204,6.3521,0;0,2.0104,0;-1.7812,11.2374,0;1.7379,3.0001,0;-1.7871,9.2272,0;1.7439,5.0103,0;2.5995,1.4976,0;-3.4984,14.2527,0;-3.5177,12.2451,0;0,-.5,0;-.4673,13.9823,0;-1.3001,.2469,0;-.4729,12.4829,0;-1.7597,14.7425,0;1.3001,.2469,0;-1.3012,1.7514,0;-.7437,11.2069,0;-.4231,10.6494,0;-3.1428,10.6574,0;-2.8188,11.213,0;.7005,3.0306,0;.3798,3.5881,0;3.0995,3.5801,0;2.7756,3.0245,0;-.4258,9.8185,0;-.7468,9.2624,0;-2.8272,9.2686,0;-3.145,9.8265,0;.3825,4.4191,0;.7036,4.9751,0;2.784,4.9689,0;3.1018,4.411,0;.3617,7.4398,0;-.405,6.7978,0;-1.047,7.5645,0;-.2803,8.2065,0;1.0037,6.6731,0;.237,6.0311,0;-2.1104,8.8457,0;2.0671,5.3918,0;
Duplicates	CHEMBL5188923_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188923_p7.sdf