CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193274_p0 (2535754)

Formula C₃₁H₃₆N₈O

MW 536.68

InChIKey JJPIJLAFOWEBHZ-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 82

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.65

logP 4.884

PSA 77.48

MR 171.749

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.05201

PM7_Total_Energy_ev -6075.52929

PM7_Electronic_Energy_ev -61282.10876

PM7_Dipole_Debye 3.1163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.579

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 547.78

PM7_COSMO_Volue_cubic_ang 649.92

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 7.579

PM7_Energy_Gap_ev 6.796

PM7_Global_Hardness_ev 3.398

PM7_Global_Softness_ev 0.2942907592701589

PM7_Chemical_Potential_ev -4.181

PM7_Electronigativity_ev 4.181

PM7_Back_Donation_Energy_ev -0.8495

PM7_Electrophilicity_ev 2.572213213655091

OPENEYE_Name 4-indol-1-yl-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine

SMILES c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CCN(CC7)C

Canonical_SMILES COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CCC(CC1)N1CCN(CC1)C

InChI 1/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35)/f/h32-33H

InChI_3D 1S/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35)

AuxInfo 1/1/N:30,31,1,2,3,4,5,6,7,8,21,22,10,23,24,11,27,28,25,26,9,12,29,15,13,16,14,17,18,19,20,34,39,32,33,38,36,37,35,40/E:(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;d8;d3s8;s7;d4s12;s5d9;s6;s9d16;d13;s13;;;;s21;s22;;;s25;s26;s21s22;;;s18d20;d19s20;s10s18;s11s14s19;s15s23s24;s25s26s29;s27s28s30;s16s20;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s34;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8146,7.5388,0;3.5042,6.5882,0;4.8001,1.891,0;2.6938,-.3125,0;2.1667,8.0821,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;3.1508,8.2868,0;2.52,6.3835,0;1.8463,7.1294,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;4.7646,10.3993,0;3.1177,10.945,0;4.4485,9.4452,0;2.8015,9.9909,0;2.4634,12.9145,0;4.0762,13.5535,0;2.0932,13.849,0;3.706,14.488,0;4.0976,11.1444,0;2.3443,15.57,0;.5541,5.976,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4653,9.2361,0;3.4531,12.7714,0;2.7126,14.6403,0;1.9769,4.7199,0;.8672,6.9257,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3041,7.6407,0;3.8376,6.2157,0;4.8001,1.391,0;2.8483,-.788,0;1.8348,8.4561,0;6.0904,2.3283,0;3.7858,.5023,0;5.074,10.7922,0;5.205,10.1625,0;2.623,11.018,0;3.1041,11.4449,0;4.9433,9.3737,0;4.465,8.9454,0;2.4899,9.5999,0;2.3619,10.229,0;2.4784,12.4148,0;1.9737,12.8134,0;4.5022,13.8152,0;4.4076,13.1791,0;1.6679,13.5861,0;1.7597,14.2215,0;3.6938,14.9878,0;4.1959,14.5877,0;4.5229,11.4074,0;1.8795,15.3858,0;2.8092,15.7541,0;2.1601,16.0348,0;1.029,5.8194,0;.0793,6.1326,0;.3975,5.5012,0;5.5975,3.8452,0;1.4877,4.6166,0;

Duplicates CHEMBL5193274_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.sdf

Formula	C₃₁H₃₆N₈O
MW	536.68
InChIKey	JJPIJLAFOWEBHZ-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	82
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.65
logP	4.884
PSA	77.48
MR	171.749
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.05201
PM7_Total_Energy_ev	-6075.52929
PM7_Electronic_Energy_ev	-61282.10876
PM7_Dipole_Debye	3.1163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.579
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	547.78
PM7_COSMO_Volue_cubic_ang	649.92
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	7.579
PM7_Energy_Gap_ev	6.796
PM7_Global_Hardness_ev	3.398
PM7_Global_Softness_ev	0.2942907592701589
PM7_Chemical_Potential_ev	-4.181
PM7_Electronigativity_ev	4.181
PM7_Back_Donation_Energy_ev	-0.8495
PM7_Electrophilicity_ev	2.572213213655091
OPENEYE_Name	4-indol-1-yl-~{N}-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)-1-piperidyl]phenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine
SMILES	c1ccc2c(c1)ccn2c3c4cc[nH]c4nc(n3)Nc5ccc(cc5OC)N6CCC(CC6)N7CCN(CC7)C
Canonical_SMILES	COc1cc(ccc1Nc1nc2[nH]ccc2c(n1)n1ccc2c1cccc2)N1CCC(CC1)N1CCN(CC1)C
InChI	1/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35)/f/h32-33H
InChI_3D	1S/C31H36N8O/c1-36-17-19-38(20-18-36)23-11-14-37(15-12-23)24-7-8-26(28(21-24)40-2)33-31-34-29-25(9-13-32-29)30(35-31)39-16-10-22-5-3-4-6-27(22)39/h3-10,13,16,21,23H,11-12,14-15,17-20H2,1-2H3,(H2,32,33,34,35)
AuxInfo	1/1/N:30,31,1,2,3,4,5,6,7,8,21,22,10,23,24,11,27,28,25,26,9,12,29,15,13,16,14,17,18,19,20,34,39,32,33,38,36,37,35,40/E:(11,12)(14,15)(17,18)(19,20)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;;d7;d8;d3s8;s7;d4s12;s5d9;s6;s9d16;d13;s13;;;;s21;s22;;;s25;s26;s21s22;;;s18d20;d19s20;s10s18;s11s14s19;s15s23s24;s25s26s29;s27s28s30;s16s20;s17s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s30;s30;s31;s31;s31;s34;s39;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.8146,7.5388,0;3.5042,6.5882,0;4.8001,1.891,0;2.6938,-.3125,0;2.1667,8.0821,0;5.6148,2.4828,0;3.2858,.5023,0;1.736,-.0012,0;3.9853,2.4828,0;1.736,1.0058,0;3.1508,8.2868,0;2.52,6.3835,0;1.8463,7.1294,0;4.2965,3.4406,0;3.0028,2.268,0;2.645,3.9758,0;4.7646,10.3993,0;3.1177,10.945,0;4.4485,9.4452,0;2.8015,9.9909,0;2.4634,12.9145,0;4.0762,13.5535,0;2.0932,13.849,0;3.706,14.488,0;4.0976,11.1444,0;2.3443,15.57,0;.5541,5.976,0;3.6244,4.1811,0;2.3342,3.0192,0;5.3036,3.4407,0;2.6938,1.3169,0;3.4653,9.2361,0;3.4531,12.7714,0;2.7126,14.6403,0;1.9769,4.7199,0;.8672,6.9257,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.3041,7.6407,0;3.8376,6.2157,0;4.8001,1.391,0;2.8483,-.788,0;1.8348,8.4561,0;6.0904,2.3283,0;3.7858,.5023,0;5.074,10.7922,0;5.205,10.1625,0;2.623,11.018,0;3.1041,11.4449,0;4.9433,9.3737,0;4.465,8.9454,0;2.4899,9.5999,0;2.3619,10.229,0;2.4784,12.4148,0;1.9737,12.8134,0;4.5022,13.8152,0;4.4076,13.1791,0;1.6679,13.5861,0;1.7597,14.2215,0;3.6938,14.9878,0;4.1959,14.5877,0;4.5229,11.4074,0;1.8795,15.3858,0;2.8092,15.7541,0;2.1601,16.0348,0;1.029,5.8194,0;.0793,6.1326,0;.3975,5.5012,0;5.5975,3.8452,0;1.4877,4.6166,0;
Duplicates	CHEMBL5193274_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193274_p0.sdf