CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188748 (2530741)

Formula C₂₆H₂₅N₅O₂

MW 439.52

InChIKey ZUIAYFXEGCNYMU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 5.34

PSA 80.07

MR 132.794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.2075

PM7_Total_Energy_ev -5049.68746

PM7_Electronic_Energy_ev -46796.04406

PM7_Dipole_Debye 3.79647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 434.18

PM7_COSMO_Volue_cubic_ang 519.25

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 7.184

PM7_Global_Hardness_ev 3.592

PM7_Global_Softness_ev 0.27839643652561247

PM7_Chemical_Potential_ev -4.732

PM7_Electronigativity_ev 4.732

PM7_Back_Donation_Energy_ev -0.898

PM7_Electrophilicity_ev 3.116902004454343

OPENEYE_Name (3~{R},4~{S})-4-[6-(3,5-dimethylisoxazol-4-yl)-2-(1~{H}-indol-4-yl)quinazolin-4-yl]-3-methyl-morpholine

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6c(noc6C)C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1c(C)noc1C)c1cccc2c1cc[nH]2

InChI 1/C26H25N5O2/c1-15-14-32-12-11-31(15)26-21-13-18(24-16(2)30-33-17(24)3)7-8-23(21)28-25(29-26)20-5-4-6-22-19(20)9-10-27-22/h4-10,13,15,27H,11-12,14H2,1-3H3

InChI_3D 1S/C26H25N5O2/c1-15-14-32-12-11-31(15)26-21-13-18(24-16(2)30-33-17(24)3)7-8-23(21)28-25(29-26)20-5-4-6-22-19(20)9-10-27-22/h4-10,13,15,27H,11-12,14H2,1-3H3/t15-/m1/s1

AuxInfo 1/0/N:26,24,25,1,2,5,3,4,6,8,20,21,7,22,23,16,17,11,9,12,10,15,14,13,19,18,30,27,29,28,31,33,32/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s7;s3d7;s2d9;s11;s4d10;d5s9;s13;d13;s10;s12;;s20;;s22;s16;s17;s23;s14d19;d16;d18s19;s8s15;s18s20s23;s17s28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;5.414,.0205,0;.8679,-.4977,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;-.8653,-.5013,0;1.7358,1.0056,0;6.0755,1.5097,0;-1.7813,-.0965,0;-.9697,-1.4957,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;-1.9908,.8814,0;-.2244,-2.1625,0;5.1948,-3.0488,0;2.6012,1.5123,0;-2.4512,-.841,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;-1.9469,-1.7098,0;2.6035,-4.2593,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;5.0797,-.3513,0;.8677,-.9977,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;-1.5019,.9861,0;-2.4797,.7766,0;-2.0955,1.3703,0;.109,-1.7899,0;-.5578,-2.5351,0;.1482,-2.4959,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;

Duplicates CHEMBL5188748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.sdf

Formula	C₂₆H₂₅N₅O₂
MW	439.52
InChIKey	ZUIAYFXEGCNYMU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	5.34
PSA	80.07
MR	132.794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.2075
PM7_Total_Energy_ev	-5049.68746
PM7_Electronic_Energy_ev	-46796.04406
PM7_Dipole_Debye	3.79647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	434.18
PM7_COSMO_Volue_cubic_ang	519.25
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	7.184
PM7_Global_Hardness_ev	3.592
PM7_Global_Softness_ev	0.27839643652561247
PM7_Chemical_Potential_ev	-4.732
PM7_Electronigativity_ev	4.732
PM7_Back_Donation_Energy_ev	-0.898
PM7_Electrophilicity_ev	3.116902004454343
OPENEYE_Name	(3~{R},4~{S})-4-[6-(3,5-dimethylisoxazol-4-yl)-2-(1~{H}-indol-4-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6c(noc6C)C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1c(C)noc1C)c1cccc2c1cc[nH]2
InChI	1/C26H25N5O2/c1-15-14-32-12-11-31(15)26-21-13-18(24-16(2)30-33-17(24)3)7-8-23(21)28-25(29-26)20-5-4-6-22-19(20)9-10-27-22/h4-10,13,15,27H,11-12,14H2,1-3H3
InChI_3D	1S/C26H25N5O2/c1-15-14-32-12-11-31(15)26-21-13-18(24-16(2)30-33-17(24)3)7-8-23(21)28-25(29-26)20-5-4-6-22-19(20)9-10-27-22/h4-10,13,15,27H,11-12,14H2,1-3H3/t15-/m1/s1
AuxInfo	1/0/N:26,24,25,1,2,5,3,4,6,8,20,21,7,22,23,16,17,11,9,12,10,15,14,13,19,18,30,27,29,28,31,33,32/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s7;s3d7;s2d9;s11;s4d10;d5s9;s13;d13;s10;s12;;s20;;s22;s16;s17;s23;s14d19;d16;d18s19;s8s15;s18s20s23;s17s28;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s30;/rC:5.2063,3.0124,0;4.3356,2.5088,0;0,1.0056,0;.8679,1.5135,0;6.0806,2.5154,0;5.414,.0205,0;.8679,-.4977,0;6.4157,-.0839,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;-.8653,-.5013,0;1.7358,1.0056,0;6.0755,1.5097,0;-1.7813,-.0965,0;-.9697,-1.4957,0;2.6038,-.4989,0;3.4735,1.0079,0;1.7361,-2.7463,0;1.7361,-3.7515,0;3.4711,-3.7517,0;3.4711,-2.7465,0;-1.9908,.8814,0;-.2244,-2.1625,0;5.1948,-3.0488,0;2.6012,1.5123,0;-2.4512,-.841,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;-1.9469,-1.7098,0;2.6035,-4.2593,0;5.2044,3.5124,0;3.9021,2.7578,0;-.4337,1.2543,0;.8679,2.0135,0;6.5134,2.7658,0;5.0797,-.3513,0;.8677,-.9977,0;6.6661,-.5167,0;1.5661,-2.2761,0;1.2436,-2.8326,0;1.2438,-3.6637,0;1.5632,-4.2207,0;3.6439,-4.2208,0;3.9633,-3.6639,0;3.6413,-2.2763,0;-1.5019,.9861,0;-2.4797,.7766,0;-2.0955,1.3703,0;.109,-1.7899,0;-.5578,-2.5351,0;.1482,-2.4959,0;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;
Duplicates	CHEMBL5188748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188748.sdf