CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190398_p0 (2532614)

Formula C₃₆H₄₉N₉O

MW 623.84

InChIKey LDQFRHVZVMAXPN-ZZPFTVCZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 46

Number_Rings 6

Number_Bonds 100

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 5.1358

PSA 96.52

MR 196.819

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.4855

PM7_Total_Energy_ev -7053.71536

PM7_Electronic_Energy_ev -79123.22405

PM7_Dipole_Debye 6.41293

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.706

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 657.39

PM7_COSMO_Volue_cubic_ang 783.9

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 7.706

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -4.0995

PM7_Electronigativity_ev 4.0995

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 2.3299459656176347

OPENEYE_Name 3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-isoquinolyl]amino]methyl]-4,6-dimethyl-1~{H}-pyridin-2-one

SMILES c1cnc(c2c1c(cc(c2)c3cnc(nc3)N4CCN(CC4)C)N(C5CCC(CC5)N(C)C)CC)NCc6c(cc([nH]c6=O)C)C

Canonical_SMILES CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1cnc(nc1)N1CCN(CC1)C)[C@@H]1CC[C@H](CC1)N(C)C

InChI 1/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/f/h38,41H

InChI_3D 1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/t28-,29-

AuxInfo 1/1/N:31,29,30,33,34,32,36,21,22,19,20,1,4,25,26,23,24,14,2,3,5,6,35,15,17,9,10,28,27,7,8,16,11,12,18,13,37,43,38,39,40,45,42,41,44,46/E:(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(39,40)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s7;s2d3;d5s6s9;s3d7;s8;;;s14;d15;d14;s16;;;s19;s20;;;s23;s24;s19s20;s21s22;s15;s17;;;;;s16;s31;s4d12;s5d13;d6s13;s17s18;s13s23s24;s25s26s32;s12s35;s11s27s36;s28s33s34;d18;s1;s2;s3;s4;s5;s6;s14;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;s43;/rC:2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-.8719,2.5114,0;-1.7327,1.005,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;.8707,-.4993,0;2.6125,1.5125,0;-2.6067,2.5039,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-.979,-2.1711,0;.6514,-2.7644,0;-1.3227,-3.1157,0;.3077,-3.709,0;-3.4807,3.9976,0;-4.3372,2.489,0;-4.3548,4.4938,0;-5.2113,2.9852,0;.0063,-2.0002,0;-.6811,-3.8895,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6049,-2.4974,0;-6.094,4.4838,0;-2.4132,-3.8862,0;-1.5499,-5.3878,0;3.4829,3.01,0;1.7383,-1.9984,0;3.4848,1.0014,0;-1.7415,3.0152,0;-2.6023,1.4988,0;6.0943,3.4997,0;-3.4763,2.9976,0;-5.2244,3.9901,0;2.6154,2.5125,0;.8718,-1.4993,0;-1.5481,-4.3878,0;5.2157,2.0036,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-.4392,2.7621,0;-1.7306,.505,0;5.2201,5.5087,0;-.9781,-1.6711,0;-1.4714,-2.0839,0;1.0847,-3.0139,0;.972,-2.3807,0;-1.7553,-2.8649,0;-1.6456,-3.4975,0;.3097,-4.209,0;.8003,-3.7948,0;-2.9879,3.9134,0;-3.3127,4.4685,0;-4.6555,2.1033,0;-4.0124,2.1089,0;-4.0354,4.8786,0;-4.6775,4.8758,0;-5.7046,3.0666,0;-5.378,2.5138,0;-.1643,-1.5302,0;-.5091,-4.3589,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3554,-2.9307,0;2.8544,-2.0642,0;3.0382,-2.747,0;-6.3409,4.049,0;-5.8471,4.9186,0;-6.5288,4.7307,0;-2.664,-4.3188,0;-2.8457,-3.6354,0;-2.1624,-3.4537,0;-1.0499,-5.3888,0;-2.0499,-5.3869,0;-1.5509,-5.8878,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9879,-1.5651,0;1.4888,-2.4317,0;6.527,3.2491,0;2.1831,2.7638,0;

Duplicates CHEMBL5190398_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.sdf

Formula	C₃₆H₄₉N₉O
MW	623.84
InChIKey	LDQFRHVZVMAXPN-ZZPFTVCZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	46
Number_Rings	6
Number_Bonds	100
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	5.1358
PSA	96.52
MR	196.819
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.4855
PM7_Total_Energy_ev	-7053.71536
PM7_Electronic_Energy_ev	-79123.22405
PM7_Dipole_Debye	6.41293
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.706
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	657.39
PM7_COSMO_Volue_cubic_ang	783.9
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	7.706
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-4.0995
PM7_Electronigativity_ev	4.0995
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	2.3299459656176347
OPENEYE_Name	3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethyl-amino]-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1-isoquinolyl]amino]methyl]-4,6-dimethyl-1~{H}-pyridin-2-one
SMILES	c1cnc(c2c1c(cc(c2)c3cnc(nc3)N4CCN(CC4)C)N(C5CCC(CC5)N(C)C)CC)NCc6c(cc([nH]c6=O)C)C
Canonical_SMILES	CCN(c1cc(cc2c1ccnc2NCc1c(C)cc([nH]c1=O)C)c1cnc(nc1)N1CCN(CC1)C)[C@@H]1CC[C@H](CC1)N(C)C
InChI	1/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/f/h38,41H
InChI_3D	1S/C36H49N9O/c1-7-45(29-10-8-28(9-11-29)42(4)5)33-20-26(27-21-39-36(40-22-27)44-16-14-43(6)15-17-44)19-31-30(33)12-13-37-34(31)38-23-32-24(2)18-25(3)41-35(32)46/h12-13,18-22,28-29H,7-11,14-17,23H2,1-6H3,(H,37,38)(H,41,46)/t28-,29-
AuxInfo	1/1/N:31,29,30,33,34,32,36,21,22,19,20,1,4,25,26,23,24,14,2,3,5,6,35,15,17,9,10,28,27,7,8,16,11,12,18,13,37,43,38,39,40,45,42,41,44,46/E:(4,5)(8,9)(10,11)(14,15)(16,17)(21,22)(39,40)/F:m/E:m/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;;;s1;d2s7;s2d3;d5s6s9;s3d7;s8;;;s14;d15;d14;s16;;;s19;s20;;;s23;s24;s19s20;s21s22;s15;s17;;;;;s16;s31;s4d12;s5d13;d6s13;s17s18;s13s23s24;s25s26s32;s12s35;s11s27s36;s28s33s34;d18;s1;s2;s3;s4;s5;s6;s14;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;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s40;s43;/rC:2.6039,-.5053,0;.8707,1.5185,0;;3.4805,-.0073,0;-.8719,2.5114,0;-1.7327,1.005,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;-.8675,1.5063,0;.8707,-.4993,0;2.6125,1.5125,0;-2.6067,2.5039,0;5.2201,5.0087,0;4.3547,4.5075,0;4.3504,3.5074,0;6.0899,4.5049,0;5.2202,3.0036,0;-.979,-2.1711,0;.6514,-2.7644,0;-1.3227,-3.1157,0;.3077,-3.709,0;-3.4807,3.9976,0;-4.3372,2.489,0;-4.3548,4.4938,0;-5.2113,2.9852,0;.0063,-2.0002,0;-.6811,-3.8895,0;3.4894,5.0087,0;6.9551,5.0061,0;2.6049,-2.4974,0;-6.094,4.4838,0;-2.4132,-3.8862,0;-1.5499,-5.3878,0;3.4829,3.01,0;1.7383,-1.9984,0;3.4848,1.0014,0;-1.7415,3.0152,0;-2.6023,1.4988,0;6.0943,3.4997,0;-3.4763,2.9976,0;-5.2244,3.9901,0;2.6154,2.5125,0;.8718,-1.4993,0;-1.5481,-4.3878,0;5.2157,2.0036,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;-.4392,2.7621,0;-1.7306,.505,0;5.2201,5.5087,0;-.9781,-1.6711,0;-1.4714,-2.0839,0;1.0847,-3.0139,0;.972,-2.3807,0;-1.7553,-2.8649,0;-1.6456,-3.4975,0;.3097,-4.209,0;.8003,-3.7948,0;-2.9879,3.9134,0;-3.3127,4.4685,0;-4.6555,2.1033,0;-4.0124,2.1089,0;-4.0354,4.8786,0;-4.6775,4.8758,0;-5.7046,3.0666,0;-5.378,2.5138,0;-.1643,-1.5302,0;-.5091,-4.3589,0;3.2388,4.5761,0;3.7401,5.4414,0;3.0568,5.2594,0;6.7045,5.4388,0;7.2058,4.5735,0;7.3878,5.2568,0;2.3554,-2.9307,0;2.8544,-2.0642,0;3.0382,-2.747,0;-6.3409,4.049,0;-5.8471,4.9186,0;-6.5288,4.7307,0;-2.664,-4.3188,0;-2.8457,-3.6354,0;-2.1624,-3.4537,0;-1.0499,-5.3888,0;-2.0499,-5.3869,0;-1.5509,-5.8878,0;3.2342,3.4437,0;3.7316,2.5762,0;1.9879,-1.5651,0;1.4888,-2.4317,0;6.527,3.2491,0;2.1831,2.7638,0;
Duplicates	CHEMBL5190398_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190398_p0.sdf