CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107772_m2_p7 (8314)

Formula C₂₃H₃₀ClN₄O₂

MW 429.97

InChIKey PSYRTWUKQHIIKF-KOYBVEIWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 3.9412

PSA 40.46

MR 136.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.60936

PM7_Total_Energy_ev -4825.07755

PM7_Electronic_Energy_ev -42180.994

PM7_Dipole_Debye 24.63042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.948

PM7_LUMO_Energy_ev -3.906

PM7_COSMO_Area_square_ang 448.33

PM7_COSMO_Volue_cubic_ang 527.13

PM7_Electron_Affinity_ev 3.906

PM7_Ionization_Energy_ev 9.948

PM7_Energy_Gap_ev 6.042

PM7_Global_Hardness_ev 3.021

PM7_Global_Softness_ev 0.3310162197947699

PM7_Chemical_Potential_ev -6.927

PM7_Electronigativity_ev 6.927

PM7_Back_Donation_Energy_ev -0.75525

PM7_Electrophilicity_ev 7.941630089374379

OPENEYE_Name [4-chloro-3-(4-methylpiperazin-4-ium-1-yl)phenyl] 4-(o-tolyl)piperazine-1-carboxylate

SMILES c1ccc(c(c1)C)N2CCN(CC2)C(=O)Oc3ccc(c(c3)N4CC[NH+](CC4)C)Cl

Canonical_SMILES C[NH+]1CCN(CC1)c1cc(ccc1Cl)OC(=O)N1CCN(CC1)c1ccccc1C

InChI 1/C23H29ClN4O2/c1-18-5-3-4-6-21(18)26-13-15-28(16-14-26)23(29)30-19-7-8-20(24)22(17-19)27-11-9-25(2)10-12-27/h3-8,17H,9-16H2,1-2H3/p+1/fC23H30ClN4O2/h25H/q+1

InChI_3D 1S/C23H29ClN4O2/c1-18-5-3-4-6-21(18)26-13-15-28(16-14-26)23(29)30-19-7-8-20(24)22(17-19)27-11-9-25(2)10-12-27/h3-8,17H,9-16H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,8,11,12,9,10,13,30,27,24,25,26,28,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;s9s14s15;s10s16s17;s13s18s19;s20s21s23;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;-.8661,4.5101,0;-.8661,5.5153,0;.8689,4.5101,0;1.7349,-2.7553,0;.8674,-2.2476,0;.8689,5.5153,0;.0014,4.0126,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;1.7366,7.0127,0;2.5995,5.5078,0;0,1.0051,0;1.7348,1.0051,0;2.6085,7.5127,0;3.4714,6.0078,0;2.6024,-2.2579,0;4.0804,8.6565,0;.8674,-.4976,0;1.7364,6.0127,0;.8674,1.5126,0;3.4802,7.0127,0;1.7334,3.0126,0;.0014,3.0126,0;.0014,7.023,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;-1.2988,4.2595,0;-1.2999,5.764,0;1.3015,4.2595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2441,6.9265,0;1.5665,7.4829,0;2.9194,5.1235,0;2.2763,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2875,7.8961,0;2.9295,7.896,0;3.9644,6.0913,0;3.6402,5.5371,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;3.6108,8.828,0;4.5501,8.4851,0;4.2519,9.1262,0;3.9722,6.9235,0;

Duplicates CHEMBL107772_m2_p7;CHEMBL1179973_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.sdf

Formula	C₂₃H₃₀ClN₄O₂
MW	429.97
InChIKey	PSYRTWUKQHIIKF-KOYBVEIWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	3.9412
PSA	40.46
MR	136.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.60936
PM7_Total_Energy_ev	-4825.07755
PM7_Electronic_Energy_ev	-42180.994
PM7_Dipole_Debye	24.63042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.948
PM7_LUMO_Energy_ev	-3.906
PM7_COSMO_Area_square_ang	448.33
PM7_COSMO_Volue_cubic_ang	527.13
PM7_Electron_Affinity_ev	3.906
PM7_Ionization_Energy_ev	9.948
PM7_Energy_Gap_ev	6.042
PM7_Global_Hardness_ev	3.021
PM7_Global_Softness_ev	0.3310162197947699
PM7_Chemical_Potential_ev	-6.927
PM7_Electronigativity_ev	6.927
PM7_Back_Donation_Energy_ev	-0.75525
PM7_Electrophilicity_ev	7.941630089374379
OPENEYE_Name	[4-chloro-3-(4-methylpiperazin-4-ium-1-yl)phenyl] 4-(o-tolyl)piperazine-1-carboxylate
SMILES	c1ccc(c(c1)C)N2CCN(CC2)C(=O)Oc3ccc(c(c3)N4CC[NH+](CC4)C)Cl
Canonical_SMILES	C[NH+]1CCN(CC1)c1cc(ccc1Cl)OC(=O)N1CCN(CC1)c1ccccc1C
InChI	1/C23H29ClN4O2/c1-18-5-3-4-6-21(18)26-13-15-28(16-14-26)23(29)30-19-7-8-20(24)22(17-19)27-11-9-25(2)10-12-27/h3-8,17H,9-16H2,1-2H3/p+1/fC23H30ClN4O2/h25H/q+1
InChI_3D	1S/C23H29ClN4O2/c1-18-5-3-4-6-21(18)26-13-15-28(16-14-26)23(29)30-19-7-8-20(24)22(17-19)27-11-9-25(2)10-12-27/h3-8,17H,9-16H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,20,21,16,17,14,15,18,19,7,8,11,12,9,10,13,30,27,24,25,26,28,29/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;;;;;s14;s15;s16;s17;s8;;s9s14s15;s10s16s17;s13s18s19;s20s21s23;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:.8674,-4.258,0;-.0001,-3.7605,0;1.7349,-3.7605,0;-.0001,-2.7553,0;-.8661,4.5101,0;-.8661,5.5153,0;.8689,4.5101,0;1.7349,-2.7553,0;.8674,-2.2476,0;.8689,5.5153,0;.0014,4.0126,0;.0014,6.023,0;.8674,2.5126,0;;1.7348,0,0;1.7366,7.0127,0;2.5995,5.5078,0;0,1.0051,0;1.7348,1.0051,0;2.6085,7.5127,0;3.4714,6.0078,0;2.6024,-2.2579,0;4.0804,8.6565,0;.8674,-.4976,0;1.7364,6.0127,0;.8674,1.5126,0;3.4802,7.0127,0;1.7334,3.0126,0;.0014,3.0126,0;.0014,7.023,0;.8674,-4.758,0;-.4328,-4.0111,0;2.1675,-4.0111,0;-.4338,-2.5066,0;-1.2988,4.2595,0;-1.2999,5.764,0;1.3015,4.2595,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;1.2441,6.9265,0;1.5665,7.4829,0;2.9194,5.1235,0;2.2763,5.1263,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.2875,7.8961,0;2.9295,7.896,0;3.9644,6.0913,0;3.6402,5.5371,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;3.6108,8.828,0;4.5501,8.4851,0;4.2519,9.1262,0;3.9722,6.9235,0;
Duplicates	CHEMBL107772_m2_p7;CHEMBL1179973_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107772_m2_p7.sdf