CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103005_p0 (3113)

Formula C₃₂H₃₉N₇O₃

MW 569.71

InChIKey HQCWJTWXBIUKSY-SQQOHCQJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 5.8639

PSA 113.53

MR 169.446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.10385

PM7_Total_Energy_ev -6645.06158

PM7_Electronic_Energy_ev -62877.27273

PM7_Dipole_Debye 0.86109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -1.61

PM7_COSMO_Area_square_ang 607.67

PM7_COSMO_Volue_cubic_ang 699.74

PM7_Electron_Affinity_ev 1.61

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 6.845

PM7_Global_Hardness_ev 3.4225

PM7_Global_Softness_ev 0.2921840759678597

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -0.855625

PM7_Electrophilicity_ev 3.6999351716581446

OPENEYE_Name ~{N}-(2,2-dimethylpropyl)-4-[2-methyl-4-[[6-(2-morpholinoethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide

SMILES c1cc(ccc1C(=O)NCC(C)(C)C)Oc2ccc(cc2C)Nc3c4cc(ncc4ncn3)NCCN5CCOCC5

Canonical_SMILES Cc1cc(ccc1Oc1ccc(cc1)C(=O)NCC(C)(C)C)Nc1ncnc2c1cc(NCCN1CCOCC1)nc2

InChI 1/C32H39N7O3/c1-22-17-24(7-10-28(22)42-25-8-5-23(6-9-25)31(40)35-20-32(2,3)4)38-30-26-18-29(34-19-27(26)36-21-37-30)33-11-12-39-13-15-41-16-14-39/h5-10,17-19,21H,11-16,20H2,1-4H3,(H,33,34)(H,35,40)(H,36,37,38)/f/h33,35,38H

InChI_3D 1S/C32H39N7O3/c1-22-17-24(7-10-28(22)42-25-8-5-23(6-9-25)31(40)35-20-32(2,3)4)38-30-26-18-29(34-19-27(26)36-21-37-30)33-11-12-39-13-15-41-16-14-39/h5-10,17-19,21H,11-16,20H2,1-4H3,(H,33,34)(H,35,40)(H,36,37,38)

AuxInfo 1/1/N:25,26,27,28,1,2,3,4,5,6,30,29,21,22,23,24,8,7,9,31,10,13,12,15,16,11,14,17,18,19,20,32,38,33,39,34,35,37,36,40,41,42/E:(2,3,4)(5,6)(8,9)(13,14)(15,16)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7;s1d2;s8;d9s11;s3d8;s4d5;s6d13;s7;s11;s12;;;s21;s22;s13;;;;;s29;;s26s27s28s31;s9d18;d10s14;s10d19;s21s22s29;s15s19;s18s30;s20s31;d20;s23s24;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;/rC:-6.5115,7.7794,0;-8.2465,7.7794,0;-4.1195,4.3863,0;-6.5115,6.7742,0;-8.2465,6.7742,0;-4.9901,4.8889,0;-.8736,1.5102,0;-4.987,2.8838,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-7.379,8.2769,0;-5.8576,3.3864,0;-1.7377,-.0022,0;-4.1224,3.3863,0;-7.379,6.2665,0;-5.8635,4.3915,0;-.0013,1.0057,0;-2.6069,1.5113,0;-7.379,9.2769,0;3.4604,-.9934,0;4.3275,.5094,0;4.3311,-1.4958,0;5.1982,.007,0;-6.7221,2.8838,0;-8.2451,12.7769,0;-7.2451,11.7769,0;-9.2451,11.7769,0;2.5969,.5064,0;1.7308,1.0062,0;-8.2451,10.7769,0;-8.2451,11.7769,0;;-2.6069,-.5,0;-3.4748,1.0035,0;3.4631,.0066,0;-2.6069,2.5113,0;.8646,1.5059,0;-8.2451,9.7769,0;-6.513,9.7769,0;5.2044,-.9981,0;-7.379,5.2665,0;-6.0789,8.03,0;-8.6792,8.03,0;-3.6862,4.6357,0;-6.0778,6.5255,0;-8.6803,6.5255,0;-4.9886,5.3889,0;-.8749,2.0102,0;-4.9863,2.3838,0;-.8711,-1.0011,0;-3.9075,-.2528,0;2.9682,-.9057,0;3.2891,-1.4631,0;4.6485,.8928,0;4.0053,.8917,0;4.0091,-1.8782,0;4.6511,-1.88,0;5.691,-.0777,0;5.3682,.4773,0;-6.4708,2.4515,0;-6.9734,3.3161,0;-7.1544,2.6325,0;-8.7451,12.7769,0;-7.7451,12.7769,0;-8.2451,13.2769,0;-7.2451,12.2769,0;-7.2451,11.2769,0;-6.7451,11.7769,0;-9.2451,11.2769,0;-9.2451,12.2769,0;-9.7451,11.7769,0;2.347,.0733,0;2.8468,.9395,0;1.9806,1.4392,0;1.4809,.5731,0;-7.7451,10.7769,0;-8.7451,10.7769,0;-2.1739,2.7613,0;.8645,2.0059,0;-8.6781,9.5269,0;

Duplicates CHEMBL103005_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.sdf

Formula	C₃₂H₃₉N₇O₃
MW	569.71
InChIKey	HQCWJTWXBIUKSY-SQQOHCQJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	5.8639
PSA	113.53
MR	169.446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.10385
PM7_Total_Energy_ev	-6645.06158
PM7_Electronic_Energy_ev	-62877.27273
PM7_Dipole_Debye	0.86109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-1.61
PM7_COSMO_Area_square_ang	607.67
PM7_COSMO_Volue_cubic_ang	699.74
PM7_Electron_Affinity_ev	1.61
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	6.845
PM7_Global_Hardness_ev	3.4225
PM7_Global_Softness_ev	0.2921840759678597
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-0.855625
PM7_Electrophilicity_ev	3.6999351716581446
OPENEYE_Name	~{N}-(2,2-dimethylpropyl)-4-[2-methyl-4-[[6-(2-morpholinoethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILES	c1cc(ccc1C(=O)NCC(C)(C)C)Oc2ccc(cc2C)Nc3c4cc(ncc4ncn3)NCCN5CCOCC5
Canonical_SMILES	Cc1cc(ccc1Oc1ccc(cc1)C(=O)NCC(C)(C)C)Nc1ncnc2c1cc(NCCN1CCOCC1)nc2
InChI	1/C32H39N7O3/c1-22-17-24(7-10-28(22)42-25-8-5-23(6-9-25)31(40)35-20-32(2,3)4)38-30-26-18-29(34-19-27(26)36-21-37-30)33-11-12-39-13-15-41-16-14-39/h5-10,17-19,21H,11-16,20H2,1-4H3,(H,33,34)(H,35,40)(H,36,37,38)/f/h33,35,38H
InChI_3D	1S/C32H39N7O3/c1-22-17-24(7-10-28(22)42-25-8-5-23(6-9-25)31(40)35-20-32(2,3)4)38-30-26-18-29(34-19-27(26)36-21-37-30)33-11-12-39-13-15-41-16-14-39/h5-10,17-19,21H,11-16,20H2,1-4H3,(H,33,34)(H,35,40)(H,36,37,38)
AuxInfo	1/1/N:25,26,27,28,1,2,3,4,5,6,30,29,21,22,23,24,8,7,9,31,10,13,12,15,16,11,14,17,18,19,20,32,38,33,39,34,35,37,36,40,41,42/E:(2,3,4)(5,6)(8,9)(13,14)(15,16)/F:m/E:m/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;;d7;s1d2;s8;d9s11;s3d8;s4d5;s6d13;s7;s11;s12;;;s21;s22;s13;;;;;s29;;s26s27s28s31;s9d18;d10s14;s10d19;s21s22s29;s15s19;s18s30;s20s31;d20;s23s24;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s37;s38;s39;/rC:-6.5115,7.7794,0;-8.2465,7.7794,0;-4.1195,4.3863,0;-6.5115,6.7742,0;-8.2465,6.7742,0;-4.9901,4.8889,0;-.8736,1.5102,0;-4.987,2.8838,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-7.379,8.2769,0;-5.8576,3.3864,0;-1.7377,-.0022,0;-4.1224,3.3863,0;-7.379,6.2665,0;-5.8635,4.3915,0;-.0013,1.0057,0;-2.6069,1.5113,0;-7.379,9.2769,0;3.4604,-.9934,0;4.3275,.5094,0;4.3311,-1.4958,0;5.1982,.007,0;-6.7221,2.8838,0;-8.2451,12.7769,0;-7.2451,11.7769,0;-9.2451,11.7769,0;2.5969,.5064,0;1.7308,1.0062,0;-8.2451,10.7769,0;-8.2451,11.7769,0;;-2.6069,-.5,0;-3.4748,1.0035,0;3.4631,.0066,0;-2.6069,2.5113,0;.8646,1.5059,0;-8.2451,9.7769,0;-6.513,9.7769,0;5.2044,-.9981,0;-7.379,5.2665,0;-6.0789,8.03,0;-8.6792,8.03,0;-3.6862,4.6357,0;-6.0778,6.5255,0;-8.6803,6.5255,0;-4.9886,5.3889,0;-.8749,2.0102,0;-4.9863,2.3838,0;-.8711,-1.0011,0;-3.9075,-.2528,0;2.9682,-.9057,0;3.2891,-1.4631,0;4.6485,.8928,0;4.0053,.8917,0;4.0091,-1.8782,0;4.6511,-1.88,0;5.691,-.0777,0;5.3682,.4773,0;-6.4708,2.4515,0;-6.9734,3.3161,0;-7.1544,2.6325,0;-8.7451,12.7769,0;-7.7451,12.7769,0;-8.2451,13.2769,0;-7.2451,12.2769,0;-7.2451,11.2769,0;-6.7451,11.7769,0;-9.2451,11.2769,0;-9.2451,12.2769,0;-9.7451,11.7769,0;2.347,.0733,0;2.8468,.9395,0;1.9806,1.4392,0;1.4809,.5731,0;-7.7451,10.7769,0;-8.7451,10.7769,0;-2.1739,2.7613,0;.8645,2.0059,0;-8.6781,9.5269,0;
Duplicates	CHEMBL103005_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p0.sdf