CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188208_p0 (2530165)

Formula C₂₈H₃₉N₅O₂

MW 477.65

InChIKey FCTITKNILLTUBP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.48

logP 3.5412

PSA 51.29

MR 155.571

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.24627

PM7_Total_Energy_ev -5486.56252

PM7_Electronic_Energy_ev -53206.58207

PM7_Dipole_Debye 4.74737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.702

PM7_LUMO_Energy_ev 0.205

PM7_COSMO_Area_square_ang 511.14

PM7_COSMO_Volue_cubic_ang 603.97

PM7_Electron_Affinity_ev -0.205

PM7_Ionization_Energy_ev 7.702

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -3.7485

PM7_Electronigativity_ev 3.7485

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 1.7770649108384975

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

SMILES c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCN(CC3)c4ccc(cc4)OC)N5CCN(CC5)C

Canonical_SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CCN(CC1)C

InChI 1/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/f/h29H

InChI_3D 1S/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/t22-/m0/s1

AuxInfo 1/1/N:26,27,28,1,16,3,4,5,6,14,2,23,24,19,20,17,18,21,22,15,9,25,10,12,7,8,11,13,33,32,29,30,31,34,35/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;s7;s8;s14;;;;;s17;s18;s19;s20;s15s16;s9;;;s10s17s18;s11s19s20;s13s21s22;s23s24s27;s13s25;d13;s12s28;s1;s2;s3;s4;s5;s6;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;s28;s28;s28;s33;/rC:5.9083,3.973,0;5.2619,4.7434,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;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,-3.508,0;.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;.0014,-5.008,0;.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,-4.508,0;6.4008,4.0591,0;5.4343,5.2128,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;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;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.7334,3.5126,0;

Duplicates CHEMBL5188208_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.sdf

Formula	C₂₈H₃₉N₅O₂
MW	477.65
InChIKey	FCTITKNILLTUBP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.48
logP	3.5412
PSA	51.29
MR	155.571
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.24627
PM7_Total_Energy_ev	-5486.56252
PM7_Electronic_Energy_ev	-53206.58207
PM7_Dipole_Debye	4.74737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.702
PM7_LUMO_Energy_ev	0.205
PM7_COSMO_Area_square_ang	511.14
PM7_COSMO_Volue_cubic_ang	603.97
PM7_Electron_Affinity_ev	-0.205
PM7_Ionization_Energy_ev	7.702
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-3.7485
PM7_Electronigativity_ev	3.7485
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	1.7770649108384975
OPENEYE_Name	4-(4-methoxyphenyl)-~{N}-[(2~{S})-5-methyl-8-(4-methylpiperazin-1-yl)tetralin-2-yl]piperazine-1-carboxamide
SMILES	c1cc(c2c(c1C)CCC(C2)NC(=O)N3CCN(CC3)c4ccc(cc4)OC)N5CCN(CC5)C
Canonical_SMILES	COc1ccc(cc1)N1CCN(CC1)C(=O)N[C@H]1CCc2c(C1)c(ccc2C)N1CCN(CC1)C
InChI	1/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/f/h29H
InChI_3D	1S/C28H39N5O2/c1-21-4-11-27(32-14-12-30(2)13-15-32)26-20-22(5-10-25(21)26)29-28(34)33-18-16-31(17-19-33)23-6-8-24(35-3)9-7-23/h4,6-9,11,22H,5,10,12-20H2,1-3H3,(H,29,34)/t22-/m0/s1
AuxInfo	1/1/N:26,27,28,1,16,3,4,5,6,14,2,23,24,19,20,17,18,21,22,15,9,25,10,12,7,8,11,13,33,32,29,30,31,34,35/E:(6,7)(8,9)(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s7;s1d7;s3d4;s2d8;s5d6;;s7;s8;s14;;;;;s17;s18;s19;s20;s15s16;s9;;;s10s17s18;s11s19s20;s13s21s22;s23s24s27;s13s25;d13;s12s28;s1;s2;s3;s4;s5;s6;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;s28;s28;s28;s33;/rC:5.9083,3.973,0;5.2619,4.7434,0;-.0001,-1.9951,0;1.7349,-1.9951,0;-.0001,-3.0003,0;1.7349,-3.0003,0;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,-3.508,0;.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;.0014,-5.008,0;.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,-4.508,0;6.4008,4.0591,0;5.4343,5.2128,0;-.4328,-1.7445,0;2.1675,-1.7445,0;-.4338,-3.249,0;2.1686,-3.249,0;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;-.2486,-4.575,0;.2514,-5.441,0;-.4316,-5.258,0;1.7334,3.5126,0;
Duplicates	CHEMBL5188208_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188208_p0.sdf