CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193395_s0_t1 (2535892)

Formula C₂₈H₂₄ClN₅O₄

MW 529.98

InChIKey RKMNJQWZNBCNGW-SHHOZWNJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.83

logP 4.9137

PSA 118.18

MR 153.868

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.14408

PM7_Total_Energy_ev -6139.98475

PM7_Electronic_Energy_ev -57245.59466

PM7_Dipole_Debye 5.16324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.938

PM7_COSMO_Area_square_ang 499.01

PM7_COSMO_Volue_cubic_ang 600.08

PM7_Electron_Affinity_ev 0.938

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 7.857

PM7_Global_Hardness_ev 3.9285

PM7_Global_Softness_ev 0.2545500827287769

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.982125

PM7_Electrophilicity_ev 3.014232181494209

OPENEYE_Name ethyl 3-[[(4~{S},5~{R})-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-4,5-dihydropyrimidine-5-carbonyl]amino]benzoate

SMILES c1ccc(c(c1)C2C(C(=NC(=N2)Nc3nc4ccccc4o3)C)C(=O)Nc5cccc(c5)C(=O)OCC)Cl

Canonical_SMILES CCOC(=O)c1cccc(c1)NC(=O)[C@H]1C(=NC(=N[C@@H]1c1ccccc1Cl)Nc1nc2c(o1)cccc2)C

InChI 1/C28H24ClN5O4/c1-3-37-26(36)17-9-8-10-18(15-17)31-25(35)23-16(2)30-27(33-24(23)19-11-4-5-12-20(19)29)34-28-32-21-13-6-7-14-22(21)38-28/h4-15,23-24H,3H2,1-2H3,(H,31,35)(H,32,33,34)/f/h31,34H

InChI_3D 1S/C28H24ClN5O4/c1-3-37-26(36)17-9-8-10-18(15-17)31-25(35)23-16(2)30-27(33-24(23)19-11-4-5-12-20(19)29)34-28-32-21-13-6-7-14-22(21)38-28/h4-15,23-24H,3H2,1-2H3,(H,31,35)(H,32,33,34)/t23-,24+/m0/s1

AuxInfo 1/1/N:27,26,28,1,4,2,3,5,6,9,7,11,8,10,12,21,13,16,14,18,15,17,20,25,24,23,22,19,38,31,32,29,30,33,35,34,37,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;;;s20;;s13;s20;s14s20;s21;;s27;s15d19;d22s25;d21s22;s16s24;s19s22;d23;d24;s17s19;s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;/rC:1.4279,-2.3844,0;;0,1.0058,0;1.2466,-3.3679,0;4.9303,-6.7907,0;5.6952,-7.4348,0;2.3683,-2.0442,0;.868,-.4978,0;5.1095,-5.8016,0;.868,1.5138,0;2.0135,-4.0178,0;6.8167,-6.1108,0;6.6375,-7.0999,0;3.1352,-2.6941,0;1.736,-.0012,0;6.0536,-5.4566,0;1.736,1.0058,0;2.9617,-3.6842,0;3.2858,.5023,0;5.7808,-2.1043,0;6.2858,-1.2353,0;4.7858,-.3636,0;7.3996,-7.7474,0;5.4688,-3.8263,0;4.7808,-2.0987,0;7.2858,-1.241,0;9.8656,-8.7061,0;9.1035,-8.0586,0;2.6938,-.3125,0;4.2808,-1.2327,0;5.7908,-.3607,0;6.2318,-4.4726,0;4.2858,.5024,0;7.2199,-8.7311,0;4.5275,-4.1639,0;2.6938,1.3169,0;8.3414,-7.4111,0;3.7246,-4.3307,0;1.0465,-2.0612,0;-.4327,-.2506,0;-.4337,1.2545,0;.7757,-3.5359,0;4.4599,-6.9602,0;5.6061,-7.9268,0;2.4568,-1.5521,0;.8677,-.9978,0;4.727,-5.4795,0;.868,2.0138,0;1.9228,-4.5095,0;7.2878,-5.9434,0;6.25,-2.2771,0;4.8658,-2.5914,0;7.2886,-.741,0;7.2829,-1.741,0;7.7857,-1.2439,0;10.1893,-8.325,0;9.5418,-9.0871,0;10.2466,-9.0298,0;8.7797,-8.4397,0;9.4272,-7.6776,0;6.7025,-4.3038,0;4.5358,.9354,0;

Duplicates CHEMBL5193395_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.sdf

Formula	C₂₈H₂₄ClN₅O₄
MW	529.98
InChIKey	RKMNJQWZNBCNGW-SHHOZWNJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.83
logP	4.9137
PSA	118.18
MR	153.868
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.14408
PM7_Total_Energy_ev	-6139.98475
PM7_Electronic_Energy_ev	-57245.59466
PM7_Dipole_Debye	5.16324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.938
PM7_COSMO_Area_square_ang	499.01
PM7_COSMO_Volue_cubic_ang	600.08
PM7_Electron_Affinity_ev	0.938
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	7.857
PM7_Global_Hardness_ev	3.9285
PM7_Global_Softness_ev	0.2545500827287769
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.982125
PM7_Electrophilicity_ev	3.014232181494209
OPENEYE_Name	ethyl 3-[[(4~{S},5~{R})-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-4,5-dihydropyrimidine-5-carbonyl]amino]benzoate
SMILES	c1ccc(c(c1)C2C(C(=NC(=N2)Nc3nc4ccccc4o3)C)C(=O)Nc5cccc(c5)C(=O)OCC)Cl
Canonical_SMILES	CCOC(=O)c1cccc(c1)NC(=O)[C@H]1C(=NC(=N[C@@H]1c1ccccc1Cl)Nc1nc2c(o1)cccc2)C
InChI	1/C28H24ClN5O4/c1-3-37-26(36)17-9-8-10-18(15-17)31-25(35)23-16(2)30-27(33-24(23)19-11-4-5-12-20(19)29)34-28-32-21-13-6-7-14-22(21)38-28/h4-15,23-24H,3H2,1-2H3,(H,31,35)(H,32,33,34)/f/h31,34H
InChI_3D	1S/C28H24ClN5O4/c1-3-37-26(36)17-9-8-10-18(15-17)31-25(35)23-16(2)30-27(33-24(23)19-11-4-5-12-20(19)29)34-28-32-21-13-6-7-14-22(21)38-28/h4-15,23-24H,3H2,1-2H3,(H,31,35)(H,32,33,34)/t23-,24+/m0/s1
AuxInfo	1/1/N:27,26,28,1,4,2,3,5,6,9,7,11,8,10,12,21,13,16,14,18,15,17,20,25,24,23,22,19,38,31,32,29,30,33,35,34,37,36/F:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;d5;s1;s2;s5;s3;s4;;s6d12;d7;d8;d9s12;d10s15;d11s14;;;s20;;s13;s20;s14s20;s21;;s27;s15d19;d22s25;d21s22;s16s24;s19s22;d23;d24;s17s19;s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s25;s26;s26;s26;s27;s27;s27;s28;s28;s32;s33;/rC:1.4279,-2.3844,0;;0,1.0058,0;1.2466,-3.3679,0;4.9303,-6.7907,0;5.6952,-7.4348,0;2.3683,-2.0442,0;.868,-.4978,0;5.1095,-5.8016,0;.868,1.5138,0;2.0135,-4.0178,0;6.8167,-6.1108,0;6.6375,-7.0999,0;3.1352,-2.6941,0;1.736,-.0012,0;6.0536,-5.4566,0;1.736,1.0058,0;2.9617,-3.6842,0;3.2858,.5023,0;5.7808,-2.1043,0;6.2858,-1.2353,0;4.7858,-.3636,0;7.3996,-7.7474,0;5.4688,-3.8263,0;4.7808,-2.0987,0;7.2858,-1.241,0;9.8656,-8.7061,0;9.1035,-8.0586,0;2.6938,-.3125,0;4.2808,-1.2327,0;5.7908,-.3607,0;6.2318,-4.4726,0;4.2858,.5024,0;7.2199,-8.7311,0;4.5275,-4.1639,0;2.6938,1.3169,0;8.3414,-7.4111,0;3.7246,-4.3307,0;1.0465,-2.0612,0;-.4327,-.2506,0;-.4337,1.2545,0;.7757,-3.5359,0;4.4599,-6.9602,0;5.6061,-7.9268,0;2.4568,-1.5521,0;.8677,-.9978,0;4.727,-5.4795,0;.868,2.0138,0;1.9228,-4.5095,0;7.2878,-5.9434,0;6.25,-2.2771,0;4.8658,-2.5914,0;7.2886,-.741,0;7.2829,-1.741,0;7.7857,-1.2439,0;10.1893,-8.325,0;9.5418,-9.0871,0;10.2466,-9.0298,0;8.7797,-8.4397,0;9.4272,-7.6776,0;6.7025,-4.3038,0;4.5358,.9354,0;
Duplicates	CHEMBL5193395_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t1.sdf