CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193337_p7 (2535825)

Formula C₂₇H₂₉N₆O₃

MW 485.56

InChIKey FQEVQZINRHYCRY-LSYRRENBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.63

logP 4.6732

PSA 96.81

MR 146.71

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.81332

PM7_Total_Energy_ev -5701.75931

PM7_Electronic_Energy_ev -53531.83694

PM7_Dipole_Debye 32.16848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -3.929

PM7_COSMO_Area_square_ang 487.9

PM7_COSMO_Volue_cubic_ang 566.55

PM7_Electron_Affinity_ev 3.929

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 5.828

PM7_Global_Hardness_ev 2.914

PM7_Global_Softness_ev 0.34317089910775567

PM7_Chemical_Potential_ev -6.843

PM7_Electronigativity_ev 6.843

PM7_Back_Donation_Energy_ev -0.7285

PM7_Electrophilicity_ev 8.034771619766644

OPENEYE_Name 7-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one

SMILES c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2

Canonical_SMILES COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cc[nH]2)N1CC[NH+](CC1)C

InChI 1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/p+1/fC27H29N6O3/h29,32H/q+1

InChI_3D 1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/p+1

AuxInfo 1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,10,13,14,11,19,15,16,9,12,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2d9;s6;d11;s3d7;s4;d5s9;s7d14;s12;;s9;s10;s19s20;;;s22;s23;;;s11d18;d17s18;s8s12;s13s22s23;s24s25s26;s14s18;d19;s15s17;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;s32;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-5.9411,2.1883,0;-5.0743,1.6895,0;-3.5567,2.8231,0;;-6.8109,.6869,0;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-6.8093,1.6921,0;-5.0759,.6843,0;-2.6918,3.3263,0;-5.9442,.1779,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-7.6681,3.1947,0;-8.54,1.6949,0;-8.537,3.6999,0;-9.4089,2.2001,0;-10.0021,4.8524,0;-5.0805,-1.3234,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-7.6739,2.1947,0;-9.4117,3.2051,0;-3.5591,-.1886,0;-.9621,4.7932,0;-1.8258,2.8263,0;-5.9457,-.8221,0;-4.8602,3.074,0;-4.8676,4.5809,0;-5.9403,2.6883,0;-4.6413,1.9394,0;-3.5558,2.3231,0;.1545,-.4755,0;-7.245,.4389,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-7.1761,3.1055,0;-7.4952,3.6639,0;-8.8622,1.3126,0;-8.219,1.3116,0;-8.2137,4.0813,0;-8.8558,4.0851,0;-9.9014,2.2865,0;-9.5804,1.7304,0;-9.5315,5.0211,0;-10.4728,4.6838,0;-10.1708,5.3231,0;-4.8298,-.8908,0;-5.3311,-1.7561,0;-4.6479,-1.5741,0;.1545,2.1049,0;-3.5584,-.6886,0;-9.9042,3.1188,0;

Duplicates CHEMBL5193337_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.sdf

Formula	C₂₇H₂₉N₆O₃
MW	485.56
InChIKey	FQEVQZINRHYCRY-LSYRRENBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.63
logP	4.6732
PSA	96.81
MR	146.71
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.81332
PM7_Total_Energy_ev	-5701.75931
PM7_Electronic_Energy_ev	-53531.83694
PM7_Dipole_Debye	32.16848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-3.929
PM7_COSMO_Area_square_ang	487.9
PM7_COSMO_Volue_cubic_ang	566.55
PM7_Electron_Affinity_ev	3.929
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	5.828
PM7_Global_Hardness_ev	2.914
PM7_Global_Softness_ev	0.34317089910775567
PM7_Chemical_Potential_ev	-6.843
PM7_Electronigativity_ev	6.843
PM7_Back_Donation_Energy_ev	-0.7285
PM7_Electrophilicity_ev	8.034771619766644
OPENEYE_Name	7-[[2-[2-methoxy-4-(4-methylpiperazin-4-ium-1-yl)anilino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]indan-1-one
SMILES	c1cc2c(c(c1)Oc3c4c(cc[nH]4)nc(n3)Nc5ccc(cc5OC)N6CC[NH+](CC6)C)C(=O)CC2
Canonical_SMILES	COc1cc(ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2c(n1)cc[nH]2)N1CC[NH+](CC1)C
InChI	1/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/p+1/fC27H29N6O3/h29,32H/q+1
InChI_3D	1S/C27H28N6O3/c1-32-12-14-33(15-13-32)18-7-8-19(23(16-18)35-2)29-27-30-20-10-11-28-25(20)26(31-27)36-22-5-3-4-17-6-9-21(34)24(17)22/h3-5,7-8,10-11,16,28H,6,9,12-15H2,1-2H3,(H,29,30,31)/p+1
AuxInfo	1/1/N:26,27,1,2,5,20,3,4,21,6,8,24,25,22,23,7,10,13,14,11,19,15,16,9,12,17,18,30,33,28,29,32,31,34,36,35/E:(12,13)(14,15)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;;s2d9;s6;d11;s3d7;s4;d5s9;s7d14;s12;;s9;s10;s19s20;;;s22;s23;;;s11d18;d17s18;s8s12;s13s22s23;s24s25s26;s14s18;d19;s15s17;s16s27;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s30;s33;s32;/rC:-4.4281,3.3255,0;-4.4345,4.3311,0;-5.9411,2.1883,0;-5.0743,1.6895,0;-3.5567,2.8231,0;;-6.8109,.6869,0;.592,.8148,0;-2.6885,4.3263,0;-3.5609,4.8294,0;-.9578,.3113,0;-.9578,1.3184,0;-6.8093,1.6921,0;-5.0759,.6843,0;-2.6918,3.3263,0;-5.9442,.1779,0;-1.8258,1.8263,0;-2.6938,.3126,0;-1.9403,5.0006,0;-3.3519,5.8145,0;-2.3505,5.9204,0;-7.6681,3.1947,0;-8.54,1.6949,0;-8.537,3.6999,0;-9.4089,2.2001,0;-10.0021,4.8524,0;-5.0805,-1.3234,0;-1.8258,-.1853,0;-2.6938,1.3184,0;0,1.6294,0;-7.6739,2.1947,0;-9.4117,3.2051,0;-3.5591,-.1886,0;-.9621,4.7932,0;-1.8258,2.8263,0;-5.9457,-.8221,0;-4.8602,3.074,0;-4.8676,4.5809,0;-5.9403,2.6883,0;-4.6413,1.9394,0;-3.5558,2.3231,0;.1545,-.4755,0;-7.245,.4389,0;1.092,.8148,0;-3.8492,5.8665,0;-3.3522,6.3145,0;-2.4548,6.4094,0;-1.8751,6.0752,0;-7.1761,3.1055,0;-7.4952,3.6639,0;-8.8622,1.3126,0;-8.219,1.3116,0;-8.2137,4.0813,0;-8.8558,4.0851,0;-9.9014,2.2865,0;-9.5804,1.7304,0;-9.5315,5.0211,0;-10.4728,4.6838,0;-10.1708,5.3231,0;-4.8298,-.8908,0;-5.3311,-1.7561,0;-4.6479,-1.5741,0;.1545,2.1049,0;-3.5584,-.6886,0;-9.9042,3.1188,0;
Duplicates	CHEMBL5193337_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193337_p7.sdf