CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103005_p7 (3114)

Formula C₃₂H₄₀N₇O₃

MW 570.71

InChIKey HQCWJTWXBIUKSY-SJOGUAGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 82

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.44

logP 6.0781

PSA 114.73

MR 170.408

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.18041

PM7_Total_Energy_ev -6651.99598

PM7_Electronic_Energy_ev -63335.23611

PM7_Dipole_Debye 42.93811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -4.273

PM7_COSMO_Area_square_ang 609.83

PM7_COSMO_Volue_cubic_ang 703.6

PM7_Electron_Affinity_ev 4.273

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 5.785

PM7_Global_Hardness_ev 2.8925

PM7_Global_Softness_ev 0.34572169403630076

PM7_Chemical_Potential_ev -7.1655

PM7_Electronigativity_ev 7.1655

PM7_Back_Donation_Energy_ev -0.723125

PM7_Electrophilicity_ev 8.875434788245462

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

SMILES c1cc(ccc1C(=O)NCC(C)(C)C)Oc2ccc(cc2C)Nc3c4cc(ncc4ncn3)NCC[NH+]5CCOCC5

Canonical_SMILES Cc1cc(ccc1Oc1ccc(cc1)C(=O)NCC(C)(C)C)Nc1ncnc2c1cc(NCC[NH+]1CCOCC1)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)/p+1/fC32H40N7O3/h33,35,38-39H/q+1

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)/p+1

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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-9.3395,4.3863,0;-8.472,2.8838,0;-4.3375,2.5088,0;-8.469,4.8889,0;-7.6015,3.3864,0;-5.2081,3.0114,0;-.8736,1.5102,0;-3.47,4.0113,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-9.3366,3.3863,0;-4.3406,4.5139,0;-1.7377,-.0022,0;-3.4729,3.0113,0;-7.5956,4.3915,0;-5.214,4.0165,0;-.0013,1.0057,0;-2.6069,1.5113,0;-10.8522,2.5113,0;4.7527,-1.1366,0;4.4526,.5723,0;5.7428,-.9627,0;5.4427,.7461,0;-4.3376,5.5139,0;-11.7182,6.0113,0;-12.7182,5.0113,0;-10.7182,5.0113,0;2.5969,.5064,0;1.7308,1.0062,0;-11.7182,4.0113,0;-11.7182,5.0113,0;;-2.6069,-.5,0;-3.4748,1.0035,0;4.1127,-.3682,0;-2.6069,2.5113,0;.8646,1.5059,0;-11.7182,3.0113,0;-10.8522,1.5113,0;6.0928,-.0205,0;-6.7295,4.8915,0;-9.7729,4.6357,0;-8.4727,2.3838,0;-4.3368,2.0088,0;-8.4705,5.3889,0;-7.1692,3.1351,0;-5.6403,2.7601,0;-.8749,2.0102,0;-3.0366,4.2607,0;-.8711,-1.0011,0;-3.9075,-.2528,0;4.3191,-1.3854,0;4.923,-1.6067,0;4.4525,1.0723,0;3.9601,.6585,0;5.7415,-1.4627,0;6.2348,-1.0518,0;5.8749,.9975,0;5.2711,1.2158,0;-3.8376,5.5124,0;-4.3361,6.0139,0;-4.8376,5.5154,0;-11.2182,6.0113,0;-12.2182,6.0113,0;-11.7182,6.5113,0;-12.7182,5.5113,0;-12.7182,4.5113,0;-13.2182,5.0113,0;-10.7182,4.5113,0;-10.7182,5.5113,0;-10.2182,5.0113,0;2.347,.0733,0;2.8468,.9395,0;1.9806,1.4392,0;1.4809,.5731,0;-11.2182,4.0113,0;-12.2182,4.0113,0;-2.1739,2.7613,0;.8645,2.0059,0;-12.1512,2.7613,0;3.7907,-.7507,0;

Duplicates CHEMBL103005_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.sdf

Formula	C₃₂H₄₀N₇O₃
MW	570.71
InChIKey	HQCWJTWXBIUKSY-SJOGUAGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	82
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.44
logP	6.0781
PSA	114.73
MR	170.408
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.18041
PM7_Total_Energy_ev	-6651.99598
PM7_Electronic_Energy_ev	-63335.23611
PM7_Dipole_Debye	42.93811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-4.273
PM7_COSMO_Area_square_ang	609.83
PM7_COSMO_Volue_cubic_ang	703.6
PM7_Electron_Affinity_ev	4.273
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	5.785
PM7_Global_Hardness_ev	2.8925
PM7_Global_Softness_ev	0.34572169403630076
PM7_Chemical_Potential_ev	-7.1655
PM7_Electronigativity_ev	7.1655
PM7_Back_Donation_Energy_ev	-0.723125
PM7_Electrophilicity_ev	8.875434788245462
OPENEYE_Name	~{N}-(2,2-dimethylpropyl)-4-[2-methyl-4-[[6-(2-morpholin-4-ium-4-ylethylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzamide
SMILES	c1cc(ccc1C(=O)NCC(C)(C)C)Oc2ccc(cc2C)Nc3c4cc(ncc4ncn3)NCC[NH+]5CCOCC5
Canonical_SMILES	Cc1cc(ccc1Oc1ccc(cc1)C(=O)NCC(C)(C)C)Nc1ncnc2c1cc(NCC[NH+]1CCOCC1)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)/p+1/fC32H40N7O3/h33,35,38-39H/q+1
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)/p+1
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:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:-9.3395,4.3863,0;-8.472,2.8838,0;-4.3375,2.5088,0;-8.469,4.8889,0;-7.6015,3.3864,0;-5.2081,3.0114,0;-.8736,1.5102,0;-3.47,4.0113,0;-.871,-.5011,0;-3.4748,-.0022,0;-1.739,1.0035,0;-9.3366,3.3863,0;-4.3406,4.5139,0;-1.7377,-.0022,0;-3.4729,3.0113,0;-7.5956,4.3915,0;-5.214,4.0165,0;-.0013,1.0057,0;-2.6069,1.5113,0;-10.8522,2.5113,0;4.7527,-1.1366,0;4.4526,.5723,0;5.7428,-.9627,0;5.4427,.7461,0;-4.3376,5.5139,0;-11.7182,6.0113,0;-12.7182,5.0113,0;-10.7182,5.0113,0;2.5969,.5064,0;1.7308,1.0062,0;-11.7182,4.0113,0;-11.7182,5.0113,0;;-2.6069,-.5,0;-3.4748,1.0035,0;4.1127,-.3682,0;-2.6069,2.5113,0;.8646,1.5059,0;-11.7182,3.0113,0;-10.8522,1.5113,0;6.0928,-.0205,0;-6.7295,4.8915,0;-9.7729,4.6357,0;-8.4727,2.3838,0;-4.3368,2.0088,0;-8.4705,5.3889,0;-7.1692,3.1351,0;-5.6403,2.7601,0;-.8749,2.0102,0;-3.0366,4.2607,0;-.8711,-1.0011,0;-3.9075,-.2528,0;4.3191,-1.3854,0;4.923,-1.6067,0;4.4525,1.0723,0;3.9601,.6585,0;5.7415,-1.4627,0;6.2348,-1.0518,0;5.8749,.9975,0;5.2711,1.2158,0;-3.8376,5.5124,0;-4.3361,6.0139,0;-4.8376,5.5154,0;-11.2182,6.0113,0;-12.2182,6.0113,0;-11.7182,6.5113,0;-12.7182,5.5113,0;-12.7182,4.5113,0;-13.2182,5.0113,0;-10.7182,4.5113,0;-10.7182,5.5113,0;-10.2182,5.0113,0;2.347,.0733,0;2.8468,.9395,0;1.9806,1.4392,0;1.4809,.5731,0;-11.2182,4.0113,0;-12.2182,4.0113,0;-2.1739,2.7613,0;.8645,2.0059,0;-12.1512,2.7613,0;3.7907,-.7507,0;
Duplicates	CHEMBL103005_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103005_p7.sdf