CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188769 (2530766)

Formula C₂₇H₂₄N₄O

MW 420.51

InChIKey FUGHMCPIZIROPV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 6

Number_Bonds 61

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.36

logP 5.7352

PSA 54.04

MR 132.801

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.02938

PM7_Total_Energy_ev -4678.55165

PM7_Electronic_Energy_ev -42853.14119

PM7_Dipole_Debye 1.47829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 423.75

PM7_COSMO_Volue_cubic_ang 503.97

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.183

PM7_Global_Hardness_ev 3.5915

PM7_Global_Softness_ev 0.27843519420854795

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -0.897875

PM7_Electrophilicity_ev 3.0550661631630236

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

SMILES c1ccc(cc1)c2ccc3c(c2)c(nc(n3)c4cccc5c4cc[nH]5)N6CCOCC6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccccc1)c1cccc2c1cc[nH]2

InChI 1/C27H24N4O/c1-18-17-32-15-14-31(18)27-23-16-20(19-6-3-2-4-7-19)10-11-25(23)29-26(30-27)22-8-5-9-24-21(22)12-13-28-24/h2-13,16,18,28H,14-15,17H2,1H3

InChI_3D 1S/C27H24N4O/c1-18-17-32-15-14-31(18)27-23-16-20(19-6-3-2-4-7-19)10-11-25(23)29-26(30-27)22-8-5-9-24-21(22)12-13-28-24/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:27,1,2,3,4,5,6,7,10,8,9,11,13,23,24,12,25,26,16,17,14,18,15,20,19,22,21,30,28,29,31,32/E:(3,4)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d11;s11;s12;d5s6;s8d12s16;s7d14;s9d15;d10s14;s15;s18;;s23;;s25;s26;s19d22;d21s22;s13s20;s21s23s26;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s30;/rC:-2.6049,-1.509,0;-2.6092,-.509,0;-1.7395,-2.0103,0;5.2063,3.0124,0;-1.7395,-.0051,0;-.8698,-1.5064,0;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;-.8653,-.5013,0;;4.3394,1.5082,0;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;2.6035,-4.2593,0;-3.0375,-1.7596,0;-3.043,-.2603,0;-1.7395,-2.5103,0;5.2044,3.5124,0;-1.7417,.4949,0;-.4371,-1.757,0;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;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;

Duplicates CHEMBL5188769

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.sdf

Formula	C₂₇H₂₄N₄O
MW	420.51
InChIKey	FUGHMCPIZIROPV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	6
Number_Bonds	61
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.36
logP	5.7352
PSA	54.04
MR	132.801
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.02938
PM7_Total_Energy_ev	-4678.55165
PM7_Electronic_Energy_ev	-42853.14119
PM7_Dipole_Debye	1.47829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	423.75
PM7_COSMO_Volue_cubic_ang	503.97
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.183
PM7_Global_Hardness_ev	3.5915
PM7_Global_Softness_ev	0.27843519420854795
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-0.897875
PM7_Electrophilicity_ev	3.0550661631630236
OPENEYE_Name	(3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-phenyl-quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1ccc(cc1)c2ccc3c(c2)c(nc(n3)c4cccc5c4cc[nH]5)N6CCOCC6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1ccccc1)c1cccc2c1cc[nH]2
InChI	1/C27H24N4O/c1-18-17-32-15-14-31(18)27-23-16-20(19-6-3-2-4-7-19)10-11-25(23)29-26(30-27)22-8-5-9-24-21(22)12-13-28-24/h2-13,16,18,28H,14-15,17H2,1H3
InChI_3D	1S/C27H24N4O/c1-18-17-32-15-14-31(18)27-23-16-20(19-6-3-2-4-7-19)10-11-25(23)29-26(30-27)22-8-5-9-24-21(22)12-13-28-24/h2-13,16,18,28H,14-15,17H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:27,1,2,3,4,5,6,7,10,8,9,11,13,23,24,12,25,26,16,17,14,18,15,20,19,22,21,30,28,29,31,32/E:(3,4)(6,7)/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;d8;s4;;;d11;s11;s12;d5s6;s8d12s16;s7d14;s9d15;d10s14;s15;s18;;s23;;s25;s26;s19d22;d21s22;s13s20;s21s23s26;s24s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s30;/rC:-2.6049,-1.509,0;-2.6092,-.509,0;-1.7395,-2.0103,0;5.2063,3.0124,0;-1.7395,-.0051,0;-.8698,-1.5064,0;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;-.8653,-.5013,0;;4.3394,1.5082,0;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;2.6035,-4.2593,0;-3.0375,-1.7596,0;-3.043,-.2603,0;-1.7395,-2.5103,0;5.2044,3.5124,0;-1.7417,.4949,0;-.4371,-1.757,0;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;5.1084,-3.5413,0;5.2812,-2.5563,0;5.6873,-3.1352,0;7.3134,.9408,0;
Duplicates	CHEMBL5188769
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188769.sdf