CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194076_p0 (2536646)

Formula C₃₁H₃₉N₅O₄

MW 545.68

InChIKey VTDXKJDPVHBNFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.27

logP 2.7729

PSA 87.86

MR 165.992

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.47502

PM7_Total_Energy_ev -6446.98414

PM7_Electronic_Energy_ev -64328.502

PM7_Dipole_Debye 0.74917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 561.21

PM7_COSMO_Volue_cubic_ang 675.22

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.8200860179241856

OPENEYE_Name ~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-yl]-~{N}-(o-tolylmethyl)propanamide

SMILES c1ccc(c(c1)C)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CCN3CCN(CC3)C(=O)c4ccc(cc4)C(C)C

Canonical_SMILES CC(c1ccc(cc1)C(=O)N1CCN(CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C)C

InChI 1/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3

InChI_3D 1S/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3

AuxInfo 1/0/N:24,25,23,26,27,1,2,5,6,7,8,3,4,29,30,21,22,19,20,28,13,31,11,10,9,12,14,18,17,15,16,32,33,35,34,36,40,39,37,38/E:(1,2)(10,11)(12,13)(16,17)(18,19)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;s11;;;;;s12;s18;s29;s10s24s25;s13s16s26;s15s16s27;s17s19s20;s21s22s30;s14s18s28;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-1.5088,-4.8875,0;-.642,-4.3888,0;-3.9046,7.5048,0;-4.77,6.0011,0;-2.377,-4.3912,0;-.6434,-3.3836,0;-4.7758,8.0062,0;-5.6412,6.5025,0;-3.9061,6.5048,0;-5.6486,7.5076,0;-2.3784,-3.386,0;-1.5116,-2.8771,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.3894,5.6319,0;-2.381,-.3783,0;-1.5199,4.1355,0;-3.2547,4.1331,0;-1.5185,3.1304,0;-3.2533,3.128,0;-3.2465,-2.8898,0;-6.6665,9.2472,0;-7.6641,7.5138,0;.8674,2.5126,0;2.6001,-.5012,0;-1.513,-1.8771,0;-2.3824,.6217,0;-2.3838,1.6217,0;-7.1653,8.3805,0;.8674,1.5126,0;1.7348,0,0;-2.388,4.6319,0;-2.3852,2.6217,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.524,6.1331,0;-3.2464,-.8795,0;-1.5081,-5.3875,0;-.209,-4.6388,0;-3.4716,7.7548,0;-4.7686,5.5011,0;-2.8093,-4.6424,0;-.21,-3.1343,0;-4.775,8.5062,0;-6.0732,6.2506,0;-.4337,1.2538,0;-1.3504,4.6059,0;-1.0273,4.0498,0;-3.7471,4.0461,0;-3.4255,4.603,0;-1.0264,3.2189,0;-1.345,2.6615,0;-3.4255,2.6586,0;-3.7457,3.2151,0;-2.9984,-2.4557,0;-3.4947,-3.3238,0;-3.6806,-2.6416,0;-6.2332,8.9978,0;-7.0999,9.4966,0;-6.4171,9.6806,0;-8.0975,7.7632,0;-7.2308,7.2644,0;-7.9135,7.0804,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-2.0129,-1.8778,0;-1.013,-1.8764,0;-2.8824,.621,0;-1.8824,.6224,0;-2.8838,1.621,0;-1.8838,1.6224,0;-7.5987,8.6299,0;

Duplicates CHEMBL5194076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.sdf

Formula	C₃₁H₃₉N₅O₄
MW	545.68
InChIKey	VTDXKJDPVHBNFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.27
logP	2.7729
PSA	87.86
MR	165.992
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.47502
PM7_Total_Energy_ev	-6446.98414
PM7_Electronic_Energy_ev	-64328.502
PM7_Dipole_Debye	0.74917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	561.21
PM7_COSMO_Volue_cubic_ang	675.22
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.8200860179241856
OPENEYE_Name	~{N}-(1,3-dimethyl-2,4-dioxo-pyrimidin-5-yl)-3-[4-(4-isopropylbenzoyl)piperazin-1-yl]-~{N}-(o-tolylmethyl)propanamide
SMILES	c1ccc(c(c1)C)CN(c2cn(c(=O)n(c2=O)C)C)C(=O)CCN3CCN(CC3)C(=O)c4ccc(cc4)C(C)C
Canonical_SMILES	CC(c1ccc(cc1)C(=O)N1CCN(CC1)CCC(=O)N(c1cn(C)c(=O)n(c1=O)C)Cc1ccccc1C)C
InChI	1/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3
InChI_3D	1S/C31H39N5O4/c1-22(2)24-10-12-25(13-11-24)29(38)35-18-16-34(17-19-35)15-14-28(37)36(20-26-9-7-6-8-23(26)3)27-21-32(4)31(40)33(5)30(27)39/h6-13,21-22H,14-20H2,1-5H3
AuxInfo	1/0/N:24,25,23,26,27,1,2,5,6,7,8,3,4,29,30,21,22,19,20,28,13,31,11,10,9,12,14,18,17,15,16,32,33,35,34,36,40,39,37,38/E:(1,2)(10,11)(12,13)(16,17)(18,19)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;s7d8;d5;d6s11;;d13;s14;;s9;;;;s19;s20;s11;;;;;s12;s18;s29;s10s24s25;s13s16s26;s15s16s27;s17s19s20;s21s22s30;s14s18s28;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s13;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;/rC:-1.5088,-4.8875,0;-.642,-4.3888,0;-3.9046,7.5048,0;-4.77,6.0011,0;-2.377,-4.3912,0;-.6434,-3.3836,0;-4.7758,8.0062,0;-5.6412,6.5025,0;-3.9061,6.5048,0;-5.6486,7.5076,0;-2.3784,-3.386,0;-1.5116,-2.8771,0;0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;-2.3894,5.6319,0;-2.381,-.3783,0;-1.5199,4.1355,0;-3.2547,4.1331,0;-1.5185,3.1304,0;-3.2533,3.128,0;-3.2465,-2.8898,0;-6.6665,9.2472,0;-7.6641,7.5138,0;.8674,2.5126,0;2.6001,-.5012,0;-1.513,-1.8771,0;-2.3824,.6217,0;-2.3838,1.6217,0;-7.1653,8.3805,0;.8674,1.5126,0;1.7348,0,0;-2.388,4.6319,0;-2.3852,2.6217,0;-1.5143,-.8771,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.524,6.1331,0;-3.2464,-.8795,0;-1.5081,-5.3875,0;-.209,-4.6388,0;-3.4716,7.7548,0;-4.7686,5.5011,0;-2.8093,-4.6424,0;-.21,-3.1343,0;-4.775,8.5062,0;-6.0732,6.2506,0;-.4337,1.2538,0;-1.3504,4.6059,0;-1.0273,4.0498,0;-3.7471,4.0461,0;-3.4255,4.603,0;-1.0264,3.2189,0;-1.345,2.6615,0;-3.4255,2.6586,0;-3.7457,3.2151,0;-2.9984,-2.4557,0;-3.4947,-3.3238,0;-3.6806,-2.6416,0;-6.2332,8.9978,0;-7.0999,9.4966,0;-6.4171,9.6806,0;-8.0975,7.7632,0;-7.2308,7.2644,0;-7.9135,7.0804,0;.3674,2.5126,0;1.3674,2.5126,0;.8674,3.0126,0;2.3495,-.9339,0;2.8507,-.0685,0;3.0328,-.7518,0;-2.0129,-1.8778,0;-1.013,-1.8764,0;-2.8824,.621,0;-1.8824,.6224,0;-2.8838,1.621,0;-1.8838,1.6224,0;-7.5987,8.6299,0;
Duplicates	CHEMBL5194076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194076_p0.sdf