CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187178 (2529074)

Formula C₃₁H₃₈N₁₀O₃

MW 598.71

InChIKey YTOJTSFWPUGSPH-WVRSUYCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 44

Number_Rings 6

Number_Bonds 87

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 13

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 2.95

logP 5.0595

PSA 144.24

MR 170.531

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.17958

PM7_Total_Energy_ev -7066.40591

PM7_Electronic_Energy_ev -71828.49954

PM7_Dipole_Debye 6.76626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.778

PM7_COSMO_Area_square_ang 588.99

PM7_COSMO_Volue_cubic_ang 726.3

PM7_Electron_Affinity_ev 0.778

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.117

PM7_Global_Hardness_ev 4.0585

PM7_Global_Softness_ev 0.24639645189109277

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -1.014625

PM7_Electrophilicity_ev 2.881819914993224

OPENEYE_Name 1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]-3-[4-[2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea

SMILES c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5ccnc(n5)NC6CCOCC6

Canonical_SMILES O=C(Nc1ccc(cc1)Oc1ccnc(n1)NC1CCOCC1)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C

InChI 1/C31H38N10O3/c1-20-21(2)29(39-38-28(20)26-8-15-33-40(26)3)41-16-10-23(11-17-41)36-31(42)35-22-4-6-25(7-5-22)44-27-9-14-32-30(37-27)34-24-12-18-43-19-13-24/h4-9,14-15,23-24H,10-13,16-19H2,1-3H3,(H,32,34,37)(H2,35,36,42)/f/h34-36H

InChI_3D 1S/C31H38N10O3/c1-20-21(2)29(39-38-28(20)26-8-15-33-40(26)3)41-16-10-23(11-17-41)36-31(42)35-22-4-6-25(7-5-22)44-27-9-14-32-30(37-27)34-24-12-18-43-19-13-24/h4-9,14-15,23-24H,10-13,16-19H2,1-3H3,(H,32,34,37)(H2,35,36,42)

AuxInfo 1/1/N:29,30,31,1,2,3,4,5,6,19,20,21,22,8,7,23,24,25,26,9,10,11,27,28,12,14,16,13,15,17,18,32,33,40,39,41,36,34,35,37,38,42,43,44/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;d6;;d9;s1d2;s3d4;s9;d5s13;s10;s6;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s9;s10;;s8d17;d7;d13;d15s34;d16s17;s14s31s33;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;s41;/rC:-1.7426,-2.7528,0;-.8751,-4.2553,0;-.8721,-2.2502,0;-.0046,-3.7527,0;-12.2125,-5.3227,0;;-13.203,-5.1854,0;0,1.0051,0;-10.1469,-5.0133,0;-9.1627,-4.8366,0;-1.7397,-3.7528,0;.0014,-2.7476,0;-10.7933,-4.2437,0;-11.7776,-4.4206,0;-8.8185,-3.8977,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4717,-3.7528,0;-6.4931,-2.6092,0;-6.1935,-4.3182,0;2.2644,4.192,0;3.5913,3.0742,0;-7.4832,-2.7828,0;-7.1836,-4.4918,0;2.912,4.9608,0;4.2389,3.843,0;-5.8533,-3.3778,0;2.6073,3.2526,0;-10.4873,-5.9536,0;-8.0373,-6.1767,0;-12.3634,-2.7356,0;.8674,1.5126,0;-13.3845,-4.2016,0;-10.4555,-3.2972,0;-9.4649,-3.128,0;1.7348,0,0;-12.4995,-3.7263,0;-7.8335,-3.725,0;-2.6057,-4.2528,0;2.6023,1.5026,0;-4.3378,-4.2528,0;-3.4717,-2.7528,0;3.9025,4.7902,0;.8674,-2.2476,0;-2.176,-2.5034,0;-.8758,-4.7553,0;-.8735,-1.7502,0;.4277,-4.004,0;-11.9764,-5.7634,0;-.4327,-.2506,0;-13.5485,-5.5467,0;-.4337,1.2538,0;-6.0594,-2.3605,0;-6.6632,-2.1391,0;-6.1935,-4.8182,0;-5.701,-4.4045,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;-7.4818,-2.2828,0;-7.9752,-2.6936,0;-7.6159,-4.7431,0;-7.0121,-4.9614,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;-5.5312,-2.9954,0;2.1148,3.1662,0;-10.0171,-6.1238,0;-10.9574,-5.7835,0;-10.6574,-6.4238,0;-7.6544,-5.8551,0;-8.4202,-6.4982,0;-7.7157,-6.5596,0;-12.8587,-2.6676,0;-11.868,-2.8037,0;-12.2953,-2.2403,0;-2.6057,-4.7528,0;3.0346,1.2513,0;-4.3378,-4.7528,0;

Duplicates CHEMBL5187178

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.sdf

Formula	C₃₁H₃₈N₁₀O₃
MW	598.71
InChIKey	YTOJTSFWPUGSPH-WVRSUYCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	44
Number_Rings	6
Number_Bonds	87
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	13
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	2.95
logP	5.0595
PSA	144.24
MR	170.531
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.17958
PM7_Total_Energy_ev	-7066.40591
PM7_Electronic_Energy_ev	-71828.49954
PM7_Dipole_Debye	6.76626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.778
PM7_COSMO_Area_square_ang	588.99
PM7_COSMO_Volue_cubic_ang	726.3
PM7_Electron_Affinity_ev	0.778
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.117
PM7_Global_Hardness_ev	4.0585
PM7_Global_Softness_ev	0.24639645189109277
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-1.014625
PM7_Electrophilicity_ev	2.881819914993224
OPENEYE_Name	1-[1-[4,5-dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]-4-piperidyl]-3-[4-[2-(tetrahydropyran-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILES	c1cc(ccc1NC(=O)NC2CCN(CC2)c3c(c(c(nn3)c4ccnn4C)C)C)Oc5ccnc(n5)NC6CCOCC6
Canonical_SMILES	O=C(Nc1ccc(cc1)Oc1ccnc(n1)NC1CCOCC1)NC1CCN(CC1)c1nnc(c(c1C)C)c1ccnn1C
InChI	1/C31H38N10O3/c1-20-21(2)29(39-38-28(20)26-8-15-33-40(26)3)41-16-10-23(11-17-41)36-31(42)35-22-4-6-25(7-5-22)44-27-9-14-32-30(37-27)34-24-12-18-43-19-13-24/h4-9,14-15,23-24H,10-13,16-19H2,1-3H3,(H,32,34,37)(H2,35,36,42)/f/h34-36H
InChI_3D	1S/C31H38N10O3/c1-20-21(2)29(39-38-28(20)26-8-15-33-40(26)3)41-16-10-23(11-17-41)36-31(42)35-22-4-6-25(7-5-22)44-27-9-14-32-30(37-27)34-24-12-18-43-19-13-24/h4-9,14-15,23-24H,10-13,16-19H2,1-3H3,(H,32,34,37)(H2,35,36,42)
AuxInfo	1/1/N:29,30,31,1,2,3,4,5,6,19,20,21,22,8,7,23,24,25,26,9,10,11,27,28,12,14,16,13,15,17,18,32,33,40,39,41,36,34,35,37,38,42,43,44/E:(4,5)(6,7)(10,11)(12,13)(16,17)(18,19)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s5;d6;;d9;s1d2;s3d4;s9;d5s13;s10;s6;;;;;;;s19;s20;s21;s22;s19s20;s21s22;s9;s10;;s8d17;d7;d13;d15s34;d16s17;s14s31s33;s15s23s24;s11s18;s17s28;s18s27;d18;s25s26;s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s39;s40;s41;/rC:-1.7426,-2.7528,0;-.8751,-4.2553,0;-.8721,-2.2502,0;-.0046,-3.7527,0;-12.2125,-5.3227,0;;-13.203,-5.1854,0;0,1.0051,0;-10.1469,-5.0133,0;-9.1627,-4.8366,0;-1.7397,-3.7528,0;.0014,-2.7476,0;-10.7933,-4.2437,0;-11.7776,-4.4206,0;-8.8185,-3.8977,0;.8674,-.4976,0;1.7348,1.0051,0;-3.4717,-3.7528,0;-6.4931,-2.6092,0;-6.1935,-4.3182,0;2.2644,4.192,0;3.5913,3.0742,0;-7.4832,-2.7828,0;-7.1836,-4.4918,0;2.912,4.9608,0;4.2389,3.843,0;-5.8533,-3.3778,0;2.6073,3.2526,0;-10.4873,-5.9536,0;-8.0373,-6.1767,0;-12.3634,-2.7356,0;.8674,1.5126,0;-13.3845,-4.2016,0;-10.4555,-3.2972,0;-9.4649,-3.128,0;1.7348,0,0;-12.4995,-3.7263,0;-7.8335,-3.725,0;-2.6057,-4.2528,0;2.6023,1.5026,0;-4.3378,-4.2528,0;-3.4717,-2.7528,0;3.9025,4.7902,0;.8674,-2.2476,0;-2.176,-2.5034,0;-.8758,-4.7553,0;-.8735,-1.7502,0;.4277,-4.004,0;-11.9764,-5.7634,0;-.4327,-.2506,0;-13.5485,-5.5467,0;-.4337,1.2538,0;-6.0594,-2.3605,0;-6.6632,-2.1391,0;-6.1935,-4.8182,0;-5.701,-4.4045,0;1.8314,3.942,0;1.9433,4.5753,0;4.0236,2.8229,0;3.4185,2.605,0;-7.4818,-2.2828,0;-7.9752,-2.6936,0;-7.6159,-4.7431,0;-7.0121,-4.9614,0;2.479,5.2107,0;3.082,5.4309,0;4.6734,4.0904,0;4.5588,3.4587,0;-5.5312,-2.9954,0;2.1148,3.1662,0;-10.0171,-6.1238,0;-10.9574,-5.7835,0;-10.6574,-6.4238,0;-7.6544,-5.8551,0;-8.4202,-6.4982,0;-7.7157,-6.5596,0;-12.8587,-2.6676,0;-11.868,-2.8037,0;-12.2953,-2.2403,0;-2.6057,-4.7528,0;3.0346,1.2513,0;-4.3378,-4.7528,0;
Duplicates	CHEMBL5187178
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187178.sdf