CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192680 (2535098)

Formula C₂₅H₂₄N₆O

MW 424.5

InChIKey OFSGXEFWDBDHPB-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 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 3.31

logP 4.4687

PSA 71.86

MR 129.848

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.47947

PM7_Total_Energy_ev -4804.90246

PM7_Electronic_Energy_ev -44272.01325

PM7_Dipole_Debye 5.81203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.374

PM7_LUMO_Energy_ev -1.229

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 504.36

PM7_Electron_Affinity_ev 1.229

PM7_Ionization_Energy_ev 8.374

PM7_Energy_Gap_ev 7.145

PM7_Global_Hardness_ev 3.5725

PM7_Global_Softness_ev 0.27991602519244224

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -0.893125

PM7_Electrophilicity_ev 3.2266483205038488

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

SMILES c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6cncn6C

Canonical_SMILES C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cncn1C)c1cccc2c1cc[nH]2

InChI 1/C25H24N6O/c1-16-14-32-11-10-31(16)25-20-12-17(23-13-26-15-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-27-21/h3-9,12-13,15-16,27H,10-11,14H2,1-2H3

InChI_3D 1S/C25H24N6O/c1-16-14-32-11-10-31(16)25-20-12-17(23-13-26-15-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-27-21/h3-9,12-13,15-16,27H,10-11,14H2,1-2H3/t16-/m1/s1

AuxInfo 1/0/N:24,25,1,2,5,3,4,6,9,20,21,7,8,22,10,23,13,11,14,12,16,15,17,19,18,26,29,27,28,30,31,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;;s6;s7;s3d7;s2d11;s4d12;d5s11;d8s13;s12;s14;;s20;;s22;s23;;s8d10;s15d19;d18s19;s9s16;s10s17s25;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/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;-1.7782,-.0931,0;6.4157,-.0839,0;-1.9477,-1.706,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;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;-.2205,-2.1637,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-.9654,-1.4965,0;2.6037,-2.2489,0;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;-1.8821,.396,0;6.6661,-.5167,0;-2.1512,-2.1628,0;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;.1131,-1.7912,0;.152,-2.4973,0;-.5541,-2.5361,0;7.3134,.9408,0;

Duplicates CHEMBL5192680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.sdf

Formula	C₂₅H₂₄N₆O
MW	424.5
InChIKey	OFSGXEFWDBDHPB-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	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	3.31
logP	4.4687
PSA	71.86
MR	129.848
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.47947
PM7_Total_Energy_ev	-4804.90246
PM7_Electronic_Energy_ev	-44272.01325
PM7_Dipole_Debye	5.81203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.374
PM7_LUMO_Energy_ev	-1.229
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	504.36
PM7_Electron_Affinity_ev	1.229
PM7_Ionization_Energy_ev	8.374
PM7_Energy_Gap_ev	7.145
PM7_Global_Hardness_ev	3.5725
PM7_Global_Softness_ev	0.27991602519244224
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-0.893125
PM7_Electrophilicity_ev	3.2266483205038488
OPENEYE_Name	(3~{R},4~{S})-4-[2-(1~{H}-indol-4-yl)-6-(3-methylimidazol-4-yl)quinazolin-4-yl]-3-methyl-morpholine
SMILES	c1cc(c2cc[nH]c2c1)c3nc4ccc(cc4c(n3)N5CCOCC5C)c6cncn6C
Canonical_SMILES	C[C@@H]1COCCN1c1nc(nc2c1cc(cc2)c1cncn1C)c1cccc2c1cc[nH]2
InChI	1/C25H24N6O/c1-16-14-32-11-10-31(16)25-20-12-17(23-13-26-15-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-27-21/h3-9,12-13,15-16,27H,10-11,14H2,1-2H3
InChI_3D	1S/C25H24N6O/c1-16-14-32-11-10-31(16)25-20-12-17(23-13-26-15-30(23)2)6-7-22(20)28-24(29-25)19-4-3-5-21-18(19)8-9-27-21/h3-9,12-13,15-16,27H,10-11,14H2,1-2H3/t16-/m1/s1
AuxInfo	1/0/N:24,25,1,2,5,3,4,6,9,20,21,7,8,22,10,23,13,11,14,12,16,15,17,19,18,26,29,27,28,30,31,32/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;;d6;;s6;s7;s3d7;s2d11;s4d12;d5s11;d8s13;s12;s14;;s20;;s22;s23;;s8d10;s15d19;d18s19;s9s16;s10s17s25;s18s20s23;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s29;/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;-1.7782,-.0931,0;6.4157,-.0839,0;-1.9477,-1.706,0;5.2039,1.0055,0;1.7371,0,0;;4.3394,1.5082,0;1.7358,1.0056,0;6.0755,1.5097,0;-.8653,-.5013,0;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;-.2205,-2.1637,0;-2.4475,-.838,0;2.6012,1.5123,0;3.4748,.0023,0;6.8244,.8364,0;-.9654,-1.4965,0;2.6037,-2.2489,0;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;-1.8821,.396,0;6.6661,-.5167,0;-2.1512,-2.1628,0;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;.1131,-1.7912,0;.152,-2.4973,0;-.5541,-2.5361,0;7.3134,.9408,0;
Duplicates	CHEMBL5192680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192680.sdf