CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189037_s0_p0 (2531067)

Formula C₂₆H₃₆N₄O₂

MW 436.6

InChIKey CLWPAPPLOVGZLY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.47

logP 3.7226

PSA 39.26

MR 143.793

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.12893

PM7_Total_Energy_ev -5013.97755

PM7_Electronic_Energy_ev -49243.90716

PM7_Dipole_Debye 4.21912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.958

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 455.41

PM7_COSMO_Volue_cubic_ang 567.71

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 7.958

PM7_Energy_Gap_ev 7.931

PM7_Global_Hardness_ev 3.9655

PM7_Global_Softness_ev 0.25217500945656285

PM7_Chemical_Potential_ev -3.9925

PM7_Electronigativity_ev 3.9925

PM7_Back_Donation_Energy_ev -0.991375

PM7_Electrophilicity_ev 2.009841917790947

OPENEYE_Name benzyl (2~{S},4~{S})-4-methyl-2-[3-(4-propylpiperazin-1-yl)phenyl]piperazine-1-carboxylate

SMILES c1ccc(cc1)COC(=O)N2CCN(CC2c3cccc(c3)N4CCN(CC4)CCC)C

Canonical_SMILES CCCN1CCN(CC1)c1cccc(c1)[C@H]1CN(C)CCN1C(=O)OCc1ccccc1

InChI 1/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3

InChI_3D 1S/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/t25-/m1/s1

AuxInfo 1/0/N:22,23,25,1,2,3,4,6,7,5,8,26,17,18,19,14,15,16,9,20,24,11,10,12,21,13,29,30,27,28,31,32/E:(5,6)(8,9)(14,15)(16,17)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s16;s14;s15;;s10s20;;;s11;s22;s25;s12s14s15;s13s16s21;s17s20s23;s18s19s26;d13;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.1738,-9.7598,0;1.5284,-8.9959,0;3.1591,-9.5885,0;-.0001,-3.0105,0;.8674,-3.508,0;1.8718,-8.0512,0;3.5024,-8.6438,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;2.8605,-7.8703,0;.8674,-1.4976,0;2.9005,-5.2249,0;;1.7348,0,0;4.2307,-4.1043,0;4.574,-3.1597,0;0,1.0051,0;1.7348,1.0051,0;2.9435,-2.5671,0;2.6002,-3.5118,0;.8674,4.5126,0;4.2703,-1.4559,0;3.2021,-6.9305,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;3.2421,-4.285,0;3.9287,-2.3957,0;.8674,1.5126,0;1.9158,-5.399,0;3.5437,-5.9906,0;2.003,-10.2297,0;1.0362,-9.0837,0;3.4801,-9.9719,0;-.4328,-3.2611,0;.8674,-4.008,0;1.5491,-7.6692,0;3.995,-8.5582,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.7233,-4.19,0;4.2328,-4.6043,0;4.8945,-2.7759,0;5.0073,-3.4091,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.4511,-2.4801,0;2.9442,-2.0671,0;2.2775,-3.8937,0;1.3674,4.5126,0;.8674,5.0126,0;.3674,4.5126,0;3.8004,-1.2851,0;4.7402,-1.6266,0;4.4411,-.9859,0;2.7322,-6.7597,0;3.672,-7.1013,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5189037_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.sdf

Formula	C₂₆H₃₆N₄O₂
MW	436.6
InChIKey	CLWPAPPLOVGZLY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.47
logP	3.7226
PSA	39.26
MR	143.793
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.12893
PM7_Total_Energy_ev	-5013.97755
PM7_Electronic_Energy_ev	-49243.90716
PM7_Dipole_Debye	4.21912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.958
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	455.41
PM7_COSMO_Volue_cubic_ang	567.71
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	7.958
PM7_Energy_Gap_ev	7.931
PM7_Global_Hardness_ev	3.9655
PM7_Global_Softness_ev	0.25217500945656285
PM7_Chemical_Potential_ev	-3.9925
PM7_Electronigativity_ev	3.9925
PM7_Back_Donation_Energy_ev	-0.991375
PM7_Electrophilicity_ev	2.009841917790947
OPENEYE_Name	benzyl (2~{S},4~{S})-4-methyl-2-[3-(4-propylpiperazin-1-yl)phenyl]piperazine-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCN(CC2c3cccc(c3)N4CCN(CC4)CCC)C
Canonical_SMILES	CCCN1CCN(CC1)c1cccc(c1)[C@H]1CN(C)CCN1C(=O)OCc1ccccc1
InChI	1/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3
InChI_3D	1S/C26H36N4O2/c1-3-12-28-14-16-29(17-15-28)24-11-7-10-23(19-24)25-20-27(2)13-18-30(25)26(31)32-21-22-8-5-4-6-9-22/h4-11,19,25H,3,12-18,20-21H2,1-2H3/t25-/m1/s1
AuxInfo	1/0/N:22,23,25,1,2,3,4,6,7,5,8,26,17,18,19,14,15,16,9,20,24,11,10,12,21,13,29,30,27,28,31,32/E:(5,6)(8,9)(14,15)(16,17)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;;;s16;s14;s15;;s10s20;;;s11;s22;s25;s12s14s15;s13s16s21;s17s20s23;s18s19s26;d13;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;/rC:2.1738,-9.7598,0;1.5284,-8.9959,0;3.1591,-9.5885,0;-.0001,-3.0105,0;.8674,-3.508,0;1.8718,-8.0512,0;3.5024,-8.6438,0;-.0001,-2.0053,0;1.7349,-2.0053,0;1.7349,-3.0105,0;2.8605,-7.8703,0;.8674,-1.4976,0;2.9005,-5.2249,0;;1.7348,0,0;4.2307,-4.1043,0;4.574,-3.1597,0;0,1.0051,0;1.7348,1.0051,0;2.9435,-2.5671,0;2.6002,-3.5118,0;.8674,4.5126,0;4.2703,-1.4559,0;3.2021,-6.9305,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;3.2421,-4.285,0;3.9287,-2.3957,0;.8674,1.5126,0;1.9158,-5.399,0;3.5437,-5.9906,0;2.003,-10.2297,0;1.0362,-9.0837,0;3.4801,-9.9719,0;-.4328,-3.2611,0;.8674,-4.008,0;1.5491,-7.6692,0;3.995,-8.5582,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.7233,-4.19,0;4.2328,-4.6043,0;4.8945,-2.7759,0;5.0073,-3.4091,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.4511,-2.4801,0;2.9442,-2.0671,0;2.2775,-3.8937,0;1.3674,4.5126,0;.8674,5.0126,0;.3674,4.5126,0;3.8004,-1.2851,0;4.7402,-1.6266,0;4.4411,-.9859,0;2.7322,-6.7597,0;3.672,-7.1013,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5189037_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189037_s0_p0.sdf