CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186259_p0 (2528096)

Formula C₂₇H₃₇N₅O

MW 447.62

InChIKey LXAWKUQBDOMNFO-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 3.5326

PSA 42.06

MR 149.079

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.87882

PM7_Total_Energy_ev -5041.75992

PM7_Electronic_Energy_ev -48773.01335

PM7_Dipole_Debye 3.77907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.042

PM7_LUMO_Energy_ev 0.366

PM7_COSMO_Area_square_ang 481.44

PM7_COSMO_Volue_cubic_ang 571.75

PM7_Electron_Affinity_ev -0.366

PM7_Ionization_Energy_ev 8.042

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -3.838

PM7_Electronigativity_ev 3.838

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 1.7519319695528068

OPENEYE_Name ~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-phenyl-piperazine-1-carboxamide

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3

Canonical_SMILES CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CCN(CC1)c1ccccc1)C

InChI 1/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/f/h28H

InChI_3D 1S/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/t22-/m0/s1

AuxInfo 1/1/N:26,27,1,2,3,5,6,4,16,14,7,23,24,19,20,17,18,21,22,15,10,25,11,8,9,12,13,32,31,28,29,30,33/E:(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;;s8;s9;s14;;;;;s17;s18;s19;s20;s15s16;s10;;s11s17s18;s12s19s20;s13s21s22;s23s24s27;s13s25;d13;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;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s32;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;5.9083,3.973,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.2619,4.7434,0;4.5775,2.8565,0;3.9321,3.6278,0;5.5633,3.0338,0;.8674,-1.4976,0;4.2706,4.5746,0;.8674,2.5126,0;4.2342,1.9172,0;2.9435,3.4597,0;3.2449,1.7413,0;;1.7348,0,0;3.9726,6.2794,0;2.6435,5.1644,0;0,1.0051,0;1.7348,1.0051,0;3.3266,7.0494,0;1.9975,5.9344,0;2.5995,2.5126,0;6.2063,2.2679,0;1.6931,7.6468,0;.8674,-.4976,0;3.6279,5.3407,0;.8674,1.5126,0;2.3359,6.8807,0;1.7334,3.0126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;6.4008,4.0591,0;-.4338,-1.7566,0;2.1686,-1.7566,0;5.4343,5.2128,0;4.2344,1.4172,0;4.7266,1.8302,0;2.9454,3.9597,0;2.4512,3.5474,0;2.8117,1.4915,0;3.4161,1.2715,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.4051,6.0286,0;4.2943,6.6621,0;2.2107,4.9141,0;2.8154,4.6949,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.7601,7.2986,0;3.1574,7.52,0;1.5636,6.1828,0;1.6769,5.5508,0;2.2778,2.1298,0;5.8234,1.9464,0;6.5893,2.5894,0;6.5278,1.885,0;1.3101,7.3254,0;2.0762,7.9682,0;1.3718,8.0299,0;1.7334,3.5126,0;

Duplicates CHEMBL5186259_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.sdf

Formula	C₂₇H₃₇N₅O
MW	447.62
InChIKey	LXAWKUQBDOMNFO-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	3.5326
PSA	42.06
MR	149.079
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.87882
PM7_Total_Energy_ev	-5041.75992
PM7_Electronic_Energy_ev	-48773.01335
PM7_Dipole_Debye	3.77907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.042
PM7_LUMO_Energy_ev	0.366
PM7_COSMO_Area_square_ang	481.44
PM7_COSMO_Volue_cubic_ang	571.75
PM7_Electron_Affinity_ev	-0.366
PM7_Ionization_Energy_ev	8.042
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-3.838
PM7_Electronigativity_ev	3.838
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	1.7519319695528068
OPENEYE_Name	~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]-4-phenyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)NC3Cc4c(c(ccc4N5CCN(CC5)C)C)CC3
Canonical_SMILES	CN1CCN(CC1)c1ccc(c2c1C[C@H](CC2)NC(=O)N1CCN(CC1)c1ccccc1)C
InChI	1/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/f/h28H
InChI_3D	1S/C27H37N5O/c1-21-8-11-26(31-14-12-29(2)13-15-31)25-20-22(9-10-24(21)25)28-27(33)32-18-16-30(17-19-32)23-6-4-3-5-7-23/h3-8,11,22H,9-10,12-20H2,1-2H3,(H,28,33)/t22-/m0/s1
AuxInfo	1/1/N:26,27,1,2,3,5,6,4,16,14,7,23,24,19,20,17,18,21,22,15,10,25,11,8,9,12,13,32,31,28,29,30,33/E:(4,5)(6,7)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d8;d5s6;s7d9;;s8;s9;s14;;;;;s17;s18;s19;s20;s15s16;s10;;s11s17s18;s12s19s20;s13s21s22;s23s24s27;s13s25;d13;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;s23;s23;s24;s24;s25;s26;s26;s26;s27;s27;s27;s32;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;5.9083,3.973,0;-.0001,-2.0053,0;1.7349,-2.0053,0;5.2619,4.7434,0;4.5775,2.8565,0;3.9321,3.6278,0;5.5633,3.0338,0;.8674,-1.4976,0;4.2706,4.5746,0;.8674,2.5126,0;4.2342,1.9172,0;2.9435,3.4597,0;3.2449,1.7413,0;;1.7348,0,0;3.9726,6.2794,0;2.6435,5.1644,0;0,1.0051,0;1.7348,1.0051,0;3.3266,7.0494,0;1.9975,5.9344,0;2.5995,2.5126,0;6.2063,2.2679,0;1.6931,7.6468,0;.8674,-.4976,0;3.6279,5.3407,0;.8674,1.5126,0;2.3359,6.8807,0;1.7334,3.0126,0;.0014,3.0126,0;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;6.4008,4.0591,0;-.4338,-1.7566,0;2.1686,-1.7566,0;5.4343,5.2128,0;4.2344,1.4172,0;4.7266,1.8302,0;2.9454,3.9597,0;2.4512,3.5474,0;2.8117,1.4915,0;3.4161,1.2715,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;4.4051,6.0286,0;4.2943,6.6621,0;2.2107,4.9141,0;2.8154,4.6949,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;3.7601,7.2986,0;3.1574,7.52,0;1.5636,6.1828,0;1.6769,5.5508,0;2.2778,2.1298,0;5.8234,1.9464,0;6.5893,2.5894,0;6.5278,1.885,0;1.3101,7.3254,0;2.0762,7.9682,0;1.3718,8.0299,0;1.7334,3.5126,0;
Duplicates	CHEMBL5186259_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186259_p0.sdf