CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185602_s0_p0 (2527396)

Formula C₂₈H₃₈N₄O₂

MW 462.63

InChIKey XNPKGZXYOLQKNS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

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 4.12

logP 4.2552

PSA 39.26

MR 151.293

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.90044

PM7_Total_Energy_ev -5286.64291

PM7_Electronic_Energy_ev -53580.58572

PM7_Dipole_Debye 3.80234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev 0.117

PM7_COSMO_Area_square_ang 475.02

PM7_COSMO_Volue_cubic_ang 597.93

PM7_Electron_Affinity_ev -0.117

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -3.953

PM7_Electronigativity_ev 3.953

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 1.9196816953316953

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

SMILES c1ccc(cc1)COC(=O)N2CCN(CC2c3cccc(c3)N4CCN(CC4)C5CCCC5)C

Canonical_SMILES CN1CCN([C@@H](C1)c1cccc(c1)N1CCN(CC1)C1CCCC1)C(=O)OCc1ccccc1

InChI 1/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3

InChI_3D 1S/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/t27-/m0/s1

AuxInfo 1/0/N:27,1,2,3,14,15,4,6,7,5,16,17,8,23,21,22,18,19,20,9,24,28,11,10,26,12,25,13,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;;s18;s19;s20;;s10s24;s16s17;;s11;s12s18s19;s13s20s25;s21s22s26;s23s24s27;d13;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;/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;2.2685,4.0711,0;1.5252,4.7426,0;1.8617,3.1561,0;.6555,4.2401,0;;1.7348,0,0;4.2307,-4.1043,0;0,1.0051,0;1.7348,1.0051,0;4.574,-3.1597,0;2.9435,-2.5671,0;2.6002,-3.5118,0;.8674,3.2626,0;4.2703,-1.4559,0;3.2021,-6.9305,0;.8674,-.4976,0;3.2421,-4.285,0;.8674,1.5126,0;3.9287,-2.3957,0;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;2.5627,4.4754,0;2.7014,3.8211,0;1.2315,5.1472,0;1.8971,5.0768,0;2.3372,3.0014,0;1.7572,2.6671,0;.1804,4.0843,0;.4514,4.6966,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.7233,-4.19,0;4.2328,-4.6043,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.8945,-2.7759,0;5.0073,-3.4091,0;2.4511,-2.4801,0;2.9442,-2.0671,0;2.2775,-3.8937,0;.3702,3.2093,0;3.8004,-1.2851,0;4.7402,-1.6266,0;4.4411,-.9859,0;2.7322,-6.7597,0;3.672,-7.1013,0;

Duplicates CHEMBL5185602_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.sdf

Formula	C₂₈H₃₈N₄O₂
MW	462.63
InChIKey	XNPKGZXYOLQKNS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
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	4.12
logP	4.2552
PSA	39.26
MR	151.293
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.90044
PM7_Total_Energy_ev	-5286.64291
PM7_Electronic_Energy_ev	-53580.58572
PM7_Dipole_Debye	3.80234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	0.117
PM7_COSMO_Area_square_ang	475.02
PM7_COSMO_Volue_cubic_ang	597.93
PM7_Electron_Affinity_ev	-0.117
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-3.953
PM7_Electronigativity_ev	3.953
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	1.9196816953316953
OPENEYE_Name	benzyl (2~{R},4~{R})-2-[3-(4-cyclopentylpiperazin-1-yl)phenyl]-4-methyl-piperazine-1-carboxylate
SMILES	c1ccc(cc1)COC(=O)N2CCN(CC2c3cccc(c3)N4CCN(CC4)C5CCCC5)C
Canonical_SMILES	CN1CCN([C@@H](C1)c1cccc(c1)N1CCN(CC1)C1CCCC1)C(=O)OCc1ccccc1
InChI	1/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3
InChI_3D	1S/C28H38N4O2/c1-29-14-19-32(28(33)34-22-23-8-3-2-4-9-23)27(21-29)24-10-7-13-26(20-24)31-17-15-30(16-18-31)25-11-5-6-12-25/h2-4,7-10,13,20,25,27H,5-6,11-12,14-19,21-22H2,1H3/t27-/m0/s1
AuxInfo	1/0/N:27,1,2,3,14,15,4,6,7,5,16,17,8,23,21,22,18,19,20,9,24,28,11,10,26,12,25,13,32,31,29,30,33,34/E:(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;;s14;s14;s15;;;;s18;s19;s20;;s10s24;s16s17;;s11;s12s18s19;s13s20s25;s21s22s26;s23s24s27;d13;s13s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s27;s27;s28;s28;/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;2.2685,4.0711,0;1.5252,4.7426,0;1.8617,3.1561,0;.6555,4.2401,0;;1.7348,0,0;4.2307,-4.1043,0;0,1.0051,0;1.7348,1.0051,0;4.574,-3.1597,0;2.9435,-2.5671,0;2.6002,-3.5118,0;.8674,3.2626,0;4.2703,-1.4559,0;3.2021,-6.9305,0;.8674,-.4976,0;3.2421,-4.285,0;.8674,1.5126,0;3.9287,-2.3957,0;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;2.5627,4.4754,0;2.7014,3.8211,0;1.2315,5.1472,0;1.8971,5.0768,0;2.3372,3.0014,0;1.7572,2.6671,0;.1804,4.0843,0;.4514,4.6966,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.7233,-4.19,0;4.2328,-4.6043,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;4.8945,-2.7759,0;5.0073,-3.4091,0;2.4511,-2.4801,0;2.9442,-2.0671,0;2.2775,-3.8937,0;.3702,3.2093,0;3.8004,-1.2851,0;4.7402,-1.6266,0;4.4411,-.9859,0;2.7322,-6.7597,0;3.672,-7.1013,0;
Duplicates	CHEMBL5185602_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185602_s0_p0.sdf