CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196492_p0 (2539285)

Formula C₃₆H₄₈N₆O₃

MW 612.81

InChIKey SZAYCVHJDOWSNY-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 45

Number_Rings 6

Number_Bonds 98

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 5.0134

PSA 93.8

MR 188.614

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.6246

PM7_Total_Energy_ev -7073.35337

PM7_Electronic_Energy_ev -78417.19233

PM7_Dipole_Debye 3.29262

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.088

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 627.08

PM7_COSMO_Volue_cubic_ang 765.93

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.088

PM7_Energy_Gap_ev 7.907

PM7_Global_Hardness_ev 3.9535

PM7_Global_Softness_ev 0.25294043252813964

PM7_Chemical_Potential_ev -4.1345

PM7_Electronigativity_ev 4.1345

PM7_Back_Donation_Energy_ev -0.988375

PM7_Electrophilicity_ev 2.1618932907550272

OPENEYE_Name 3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-~{N}-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2~{H}-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridyl]benzamide

SMILES c1cc(ncc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c5c(c([nH]c4=O)C)CCCC5)N6CCN(CC6)C

Canonical_SMILES CCN(c1cc(cc(c1C)C(=O)NCc1c(=O)[nH]c(c2c1CCCC2)C)c1ccc(nc1)N1CCN(CC1)C)C1CCOCC1

InChI 1/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/f/h38-39H

InChI_3D 1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)

AuxInfo 1/1/N:33,31,32,34,36,21,20,19,18,1,2,22,23,26,27,24,25,28,29,3,4,5,35,9,15,6,7,30,13,12,8,14,10,11,17,16,37,41,38,40,39,42,44,43,45/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d12;d13;s14;s8;s12;s13;s18;s19s20;;;;;s24;s25;s22;s23;s22s23;s9;s15;;;s14;s33;s5d11;s15s16;s11s24s25;s26s27s34;s17s35;s10s30s36;d16;d17;s28s29;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;/rC:.8396,-5.493,0;-.0328,-5.9819,0;2.5823,-4.5065,0;3.4393,-6.0152,0;1.6922,-7.0043,0;1.7021,-5.9991,0;2.5724,-5.5065,0;3.4504,-4.0101,0;4.3174,-4.5188,0;4.3162,-5.5239,0;-.0428,-6.9871,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.456,-3.0101,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;5.4611,-9.0954,0;6.799,-7.9909,0;-1.7732,-6.9624,0;-.9253,-8.4758,0;-2.6501,-7.4537,0;-1.8021,-8.9671,0;6.101,-9.8706,0;7.439,-8.766,0;5.8133,-8.1595,0;5.1854,-4.0223,0;2.6154,2.5125,0;7.5646,-5.4217,0;-3.5412,-8.9473,0;2.5983,-1.5053,0;6.6951,-5.9156,0;.8197,-7.5034,0;3.4848,1.0014,0;-.9152,-7.4759,0;-2.6688,-8.4585,0;2.5927,-2.5053,0;5.8256,-6.4096,0;4.3437,-.5122,0;4.3248,-2.5149,0;7.0932,-9.7098,0;.8446,-4.9931,0;-.4629,-5.727,0;2.151,-4.2535,0;3.4344,-6.5152,0;2.1234,-7.2573,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;5.0305,-8.8412,0;5.1362,-9.4756,0;7.2338,-7.7439,0;6.6309,-7.52,0;-1.4463,-6.5841,0;-2.0893,-6.575,0;-.7599,-8.9477,0;-.4319,-8.3944,0;-2.8141,-6.9814,0;-3.1439,-7.5323,0;-2.1269,-9.3472,0;-1.4849,-9.3536,0;5.6655,-10.1163,0;6.2664,-10.3425,0;7.871,-9.0178,0;7.7627,-8.385,0;5.3217,-8.0683,0;5.4337,-4.4563,0;4.9372,-3.5883,0;5.6195,-3.7741,0;3.1154,2.511,0;2.1154,2.514,0;2.6169,3.0125,0;7.3177,-4.987,0;7.8116,-5.8565,0;7.9994,-5.1748,0;-3.7856,-8.5111,0;-3.2968,-9.3835,0;-3.9774,-9.1917,0;2.0983,-1.5025,0;3.0983,-1.5081,0;6.9421,-6.3504,0;6.4482,-5.4809,0;3.9191,1.2491,0;2.1583,-2.7529,0;

Duplicates CHEMBL5196492_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.sdf

Formula	C₃₆H₄₈N₆O₃
MW	612.81
InChIKey	SZAYCVHJDOWSNY-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	45
Number_Rings	6
Number_Bonds	98
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	5.0134
PSA	93.8
MR	188.614
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.6246
PM7_Total_Energy_ev	-7073.35337
PM7_Electronic_Energy_ev	-78417.19233
PM7_Dipole_Debye	3.29262
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.088
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	627.08
PM7_COSMO_Volue_cubic_ang	765.93
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.088
PM7_Energy_Gap_ev	7.907
PM7_Global_Hardness_ev	3.9535
PM7_Global_Softness_ev	0.25294043252813964
PM7_Chemical_Potential_ev	-4.1345
PM7_Electronigativity_ev	4.1345
PM7_Back_Donation_Energy_ev	-0.988375
PM7_Electrophilicity_ev	2.1618932907550272
OPENEYE_Name	3-[ethyl(tetrahydropyran-4-yl)amino]-2-methyl-~{N}-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2~{H}-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridyl]benzamide
SMILES	c1cc(ncc1c2cc(c(c(c2)N(C3CCOCC3)CC)C)C(=O)NCc4c5c(c([nH]c4=O)C)CCCC5)N6CCN(CC6)C
Canonical_SMILES	CCN(c1cc(cc(c1C)C(=O)NCc1c(=O)[nH]c(c2c1CCCC2)C)c1ccc(nc1)N1CCN(CC1)C)C1CCOCC1
InChI	1/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)/f/h38-39H
InChI_3D	1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)
AuxInfo	1/1/N:33,31,32,34,36,21,20,19,18,1,2,22,23,26,27,24,25,28,29,3,4,5,35,9,15,6,7,30,13,12,8,14,10,11,17,16,37,41,38,40,39,42,44,43,45/E:(12,13)(14,15)(16,17)(18,19)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3s4s6;s3;d8;d4s9;s2;;s12;d12;d13;s14;s8;s12;s13;s18;s19s20;;;;;s24;s25;s22;s23;s22s23;s9;s15;;;s14;s33;s5d11;s15s16;s11s24s25;s26s27s34;s17s35;s10s30s36;d16;d17;s28s29;s1;s2;s3;s4;s5;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s38;s41;/rC:.8396,-5.493,0;-.0328,-5.9819,0;2.5823,-4.5065,0;3.4393,-6.0152,0;1.6922,-7.0043,0;1.7021,-5.9991,0;2.5724,-5.5065,0;3.4504,-4.0101,0;4.3174,-4.5188,0;4.3162,-5.5239,0;-.0428,-6.9871,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.456,-3.0101,0;.8707,-.4993,0;.8707,1.5185,0;;0,1.0089,0;5.4611,-9.0954,0;6.799,-7.9909,0;-1.7732,-6.9624,0;-.9253,-8.4758,0;-2.6501,-7.4537,0;-1.8021,-8.9671,0;6.101,-9.8706,0;7.439,-8.766,0;5.8133,-8.1595,0;5.1854,-4.0223,0;2.6154,2.5125,0;7.5646,-5.4217,0;-3.5412,-8.9473,0;2.5983,-1.5053,0;6.6951,-5.9156,0;.8197,-7.5034,0;3.4848,1.0014,0;-.9152,-7.4759,0;-2.6688,-8.4585,0;2.5927,-2.5053,0;5.8256,-6.4096,0;4.3437,-.5122,0;4.3248,-2.5149,0;7.0932,-9.7098,0;.8446,-4.9931,0;-.4629,-5.727,0;2.151,-4.2535,0;3.4344,-6.5152,0;2.1234,-7.2573,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;5.0305,-8.8412,0;5.1362,-9.4756,0;7.2338,-7.7439,0;6.6309,-7.52,0;-1.4463,-6.5841,0;-2.0893,-6.575,0;-.7599,-8.9477,0;-.4319,-8.3944,0;-2.8141,-6.9814,0;-3.1439,-7.5323,0;-2.1269,-9.3472,0;-1.4849,-9.3536,0;5.6655,-10.1163,0;6.2664,-10.3425,0;7.871,-9.0178,0;7.7627,-8.385,0;5.3217,-8.0683,0;5.4337,-4.4563,0;4.9372,-3.5883,0;5.6195,-3.7741,0;3.1154,2.511,0;2.1154,2.514,0;2.6169,3.0125,0;7.3177,-4.987,0;7.8116,-5.8565,0;7.9994,-5.1748,0;-3.7856,-8.5111,0;-3.2968,-9.3835,0;-3.9774,-9.1917,0;2.0983,-1.5025,0;3.0983,-1.5081,0;6.9421,-6.3504,0;6.4482,-5.4809,0;3.9191,1.2491,0;2.1583,-2.7529,0;
Duplicates	CHEMBL5196492_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196492_p0.sdf