CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197883 (2540787)

Formula C₂₈H₂₄ClN₅O

MW 481.98

InChIKey CBYYJZAVLHAQGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.99

logP 5.88098

PSA 74.81

MR 141.103

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.46051

PM7_Total_Energy_ev -5255.11148

PM7_Electronic_Energy_ev -52890.24203

PM7_Dipole_Debye 3.06643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 437.96

PM7_COSMO_Volue_cubic_ang 557.15

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.955712769308303

OPENEYE_Name 2-[(2~{S},3~{a}~{S},7~{a}~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]pyridine-3-carbonitrile

SMILES C(#N)c1cccnc1N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6ccccc6)Cl

Canonical_SMILES N#Cc1cccnc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl

InChI 1/C28H24ClN5O/c29-21-12-6-13-22-25(21)28(35)33(20-10-2-1-3-11-20)27(32-22)24-16-18-8-4-5-14-23(18)34(24)26-19(17-30)9-7-15-31-26/h1-3,6-7,9-13,15,18,23-24H,4-5,8,14,16H2

InChI_3D 1S/C28H24ClN5O/c29-21-12-6-13-22-25(21)28(35)33(20-10-2-1-3-11-20)27(32-22)24-16-18-8-4-5-14-23(18)34(24)26-19(17-30)9-7-15-31-26/h1-3,6-7,9-13,15,18,23-24H,4-5,8,14,16H2/t18-,23-,24-/m0/s1

AuxInfo 1/0/N:2,3,4,21,22,5,6,23,7,9,10,11,8,24,12,25,1,27,13,16,17,15,28,26,14,18,20,19,35,29,30,31,32,33,34/E:(2,3)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;d5;s3;d4;s5;s6;s1s7;;s8d14;d9s10;d11s14;d13;s14;;;s21;s21;s22;;s20s25;s23s25;s24s27;t1;d12s18;s15d20;s16s19s20;s18s26s28;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:3.3973,4.4348,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;1.3915,2.7057,0;1.8963,3.569,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;1.8919,1.8339,0;2.8963,3.5693,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;3.3967,2.6975,0;2.6038,-.4989,0;3.4735,1.0079,0;6.4807,4.8537,0;5.524,5.1642,0;6.6863,3.8745,0;4.7729,4.4953,0;5.9465,2.195,0;4.9888,1.8834,0;5.946,3.2021,0;4.9882,3.5129,0;3.8982,5.3003,0;2.897,1.8254,0;2.6012,1.5123,0;3.4748,.0023,0;4.3967,2.6979,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8915,2.7077,0;1.6474,4.0026,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;1.6395,1.4022,0;6.9804,4.8704,0;6.5506,5.3488,0;5.7594,5.6053,0;5.1311,5.4734,0;6.9521,3.451,0;7.1499,4.0617,0;4.5086,4.9198,0;4.3097,4.3069,0;6.0507,1.706,0;6.4437,2.2475,0;5.1923,1.4267,0;5.8409,3.6909,0;4.4988,3.6152,0;

Duplicates CHEMBL5197883

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.sdf

Formula	C₂₈H₂₄ClN₅O
MW	481.98
InChIKey	CBYYJZAVLHAQGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.99
logP	5.88098
PSA	74.81
MR	141.103
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.46051
PM7_Total_Energy_ev	-5255.11148
PM7_Electronic_Energy_ev	-52890.24203
PM7_Dipole_Debye	3.06643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	437.96
PM7_COSMO_Volue_cubic_ang	557.15
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.955712769308303
OPENEYE_Name	2-[(2~{S},3~{a}~{S},7~{a}~{S})-2-(5-chloro-4-oxo-3-phenyl-quinazolin-2-yl)-2,3,3~{a},4,5,6,7,7~{a}-octahydroindol-1-yl]pyridine-3-carbonitrile
SMILES	C(#N)c1cccnc1N2C(CC3C2CCCC3)c4nc5cccc(c5c(=O)n4c6ccccc6)Cl
Canonical_SMILES	N#Cc1cccnc1N1[C@H]2CCCC[C@H]2C[C@H]1c1nc2cccc(c2c(=O)n1c1ccccc1)Cl
InChI	1/C28H24ClN5O/c29-21-12-6-13-22-25(21)28(35)33(20-10-2-1-3-11-20)27(32-22)24-16-18-8-4-5-14-23(18)34(24)26-19(17-30)9-7-15-31-26/h1-3,6-7,9-13,15,18,23-24H,4-5,8,14,16H2
InChI_3D	1S/C28H24ClN5O/c29-21-12-6-13-22-25(21)28(35)33(20-10-2-1-3-11-20)27(32-22)24-16-18-8-4-5-14-23(18)34(24)26-19(17-30)9-7-15-31-26/h1-3,6-7,9-13,15,18,23-24H,4-5,8,14,16H2/t18-,23-,24-/m0/s1
AuxInfo	1/0/N:2,3,4,21,22,5,6,23,7,9,10,11,8,24,12,25,1,27,13,16,17,15,28,26,14,18,20,19,35,29,30,31,32,33,34/E:(2,3)(10,11)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d6;d5;s3;d4;s5;s6;s1s7;;s8d14;d9s10;d11s14;d13;s14;;;s21;s21;s22;;s20s25;s23s25;s24s27;t1;d12s18;s15d20;s16s19s20;s18s26s28;d19;s17;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;/rC:3.3973,4.4348,0;6.7313,-1.8781,0;5.8666,-2.3806,0;6.7342,-.8781,0;0,1.0056,0;1.3915,2.7057,0;1.8963,3.569,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;;1.8919,1.8339,0;2.8963,3.5693,0;1.7371,0,0;1.7358,1.0056,0;4.9903,-.8728,0;.8679,-.4977,0;3.3967,2.6975,0;2.6038,-.4989,0;3.4735,1.0079,0;6.4807,4.8537,0;5.524,5.1642,0;6.6863,3.8745,0;4.7729,4.4953,0;5.9465,2.195,0;4.9888,1.8834,0;5.946,3.2021,0;4.9882,3.5129,0;3.8982,5.3003,0;2.897,1.8254,0;2.6012,1.5123,0;3.4748,.0023,0;4.3967,2.6979,0;2.6037,-1.4989,0;.8676,-1.4977,0;7.1643,-2.1282,0;5.8673,-2.8806,0;7.1676,-.6288,0;-.4337,1.2543,0;.8915,2.7077,0;1.6474,4.0026,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;-.4326,-.2506,0;1.6395,1.4022,0;6.9804,4.8704,0;6.5506,5.3488,0;5.7594,5.6053,0;5.1311,5.4734,0;6.9521,3.451,0;7.1499,4.0617,0;4.5086,4.9198,0;4.3097,4.3069,0;6.0507,1.706,0;6.4437,2.2475,0;5.1923,1.4267,0;5.8409,3.6909,0;4.4988,3.6152,0;
Duplicates	CHEMBL5197883
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197883.sdf