CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190044 (2532212)

Formula C₂₅H₂₂N₄O₂

MW 410.47

InChIKey NOGDDGFCZRMKNT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 58

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.3282

PSA 67.18

MR 125.067

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.9345

PM7_Total_Energy_ev -4700.41693

PM7_Electronic_Energy_ev -41570.39136

PM7_Dipole_Debye 1.3382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.256

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 405.36

PM7_COSMO_Volue_cubic_ang 482.49

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.256

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.678

PM7_Electronigativity_ev 4.678

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 3.0580888764673

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

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccoc6

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cocc1)c1cccc2c1cc[nH]2

InChI 1/C25H22N4O2/c1-16-14-31-12-10-29(16)25-21-13-17(18-8-11-30-15-18)5-6-23(21)27-24(28-25)20-3-2-4-22-19(20)7-9-26-22/h2-9,11,13,15-16,26H,10,12,14H2,1H3

InChI_3D 1S/C25H22N4O2/c1-16-14-31-12-10-29(16)25-21-13-17(18-8-11-30-15-18)5-6-23(21)27-24(28-25)20-3-2-4-22-19(20)7-9-26-22/h2-9,11,13,15-16,26H,10,12,14H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:25,1,2,5,3,4,6,7,9,21,10,22,8,23,11,24,14,16,12,15,13,18,17,20,19,28,26,27,29,30,31/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;d7;;s6;s8;s3d8;s2d12;s7d11s14;s4d13;d5s12;s13;s15;;s21;;s23;s24;s17d20;d19s20;s9s18;s19s21s24;s10s11;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;/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;-.9673,-1.4976,0;.8679,-.4977,0;6.4157,-.0839,0;-1.9454,-1.7055,0;-1.7804,-.0941,0;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;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;5.1948,-3.0488,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;-2.4509,-.8422,0;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;-.5953,-1.8316,0;.8677,-.9977,0;6.6661,-.5167,0;-2.1473,-2.1629,0;-1.885,.3948,0;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;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;

Duplicates CHEMBL5190044

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.sdf

Formula	C₂₅H₂₂N₄O₂
MW	410.47
InChIKey	NOGDDGFCZRMKNT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	58
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.3282
PSA	67.18
MR	125.067
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.9345
PM7_Total_Energy_ev	-4700.41693
PM7_Electronic_Energy_ev	-41570.39136
PM7_Dipole_Debye	1.3382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.256
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	405.36
PM7_COSMO_Volue_cubic_ang	482.49
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.256
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.678
PM7_Electronigativity_ev	4.678
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	3.0580888764673
OPENEYE_Name	(3~{R},4~{S})-4-[6-(3-furyl)-2-(1~{H}-indol-4-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6ccoc6
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cocc1)c1cccc2c1cc[nH]2
InChI	1/C25H22N4O2/c1-16-14-31-12-10-29(16)25-21-13-17(18-8-11-30-15-18)5-6-23(21)27-24(28-25)20-3-2-4-22-19(20)7-9-26-22/h2-9,11,13,15-16,26H,10,12,14H2,1H3
InChI_3D	1S/C25H22N4O2/c1-16-14-31-12-10-29(16)25-21-13-17(18-8-11-30-15-18)5-6-23(21)27-24(28-25)20-3-2-4-22-19(20)7-9-26-22/h2-9,11,13,15-16,26H,10,12,14H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:25,1,2,5,3,4,6,7,9,21,10,22,8,23,11,24,14,16,12,15,13,18,17,20,19,28,26,27,29,30,31/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;d7;;s6;s8;s3d8;s2d12;s7d11s14;s4d13;d5s12;s13;s15;;s21;;s23;s24;s17d20;d19s20;s9s18;s19s21s24;s10s11;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s28;/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;-.9673,-1.4976,0;.8679,-.4977,0;6.4157,-.0839,0;-1.9454,-1.7055,0;-1.7804,-.0941,0;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;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;5.1948,-3.0488,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;2.6037,-2.2489,0;-2.4509,-.8422,0;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;-.5953,-1.8316,0;.8677,-.9977,0;6.6661,-.5167,0;-2.1473,-2.1629,0;-1.885,.3948,0;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;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;
Duplicates	CHEMBL5190044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190044.sdf