CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193395_s0_t0 (2535891)

Formula C₂₈H₂₄ClN₅O₄

MW 529.98

InChIKey VLAUTIPAOSIACQ-XJTVMCGHNA-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 1

ONatoms 9

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 5.11

logP 5.5934

PSA 117.85

MR 153.1

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.08072

PM7_Total_Energy_ev -6140.1848

PM7_Electronic_Energy_ev -57263.25679

PM7_Dipole_Debye 9.20723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 501.96

PM7_COSMO_Volue_cubic_ang 605.11

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.8035

PM7_Electronigativity_ev 4.8035

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.782299801037019

OPENEYE_Name ethyl 3-[[(4~{S})-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-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)C1=C(C)NC(=N[C@@H]1c1ccccc1Cl)Nc1nc2c(o1)cccc2

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/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)/f/h30-31,34H

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/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)/t24-/m1/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;;;d20;;s13;s20;s14s20;s21;;s27;s15d19;d22s25;s21s22;s16s24;s19s22;d23;d24;s17s19;s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s32;s33;/rC:1.4279,-2.3844,0;;0,1.0058,0;1.2466,-3.3679,0;6.2676,-6.4484,0;7.2677,-6.4497,0;2.3683,-2.0442,0;.868,-.4978,0;5.7687,-5.5758,0;.868,1.5138,0;2.0135,-4.0178,0;7.2749,-4.7146,0;7.7738,-5.5873,0;3.1352,-2.6941,0;1.736,-.0012,0;6.2698,-4.7045,0;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;8.7738,-5.5929,0;6.2771,-2.9724,0;4.7808,-2.0987,0;7.2858,-1.241,0;11.2787,-4.7411,0;10.2787,-4.7354,0;2.6938,-.3125,0;4.2808,-1.2327,0;5.7908,-.3607,0;5.7735,-3.8363,0;4.2858,.5024,0;9.2689,-6.4618,0;7.2771,-2.9766,0;2.6938,1.3169,0;9.2787,-4.7298,0;3.7246,-4.3307,0;1.0465,-2.0612,0;-.4327,-.2506,0;-.4337,1.2545,0;.7757,-3.5359,0;6.0164,-6.8808,0;7.5158,-6.8838,0;2.4568,-1.5521,0;.8677,-.9978,0;5.2687,-5.5752,0;.868,2.0138,0;1.9228,-4.5095,0;7.528,-4.2834,0;4.8658,-2.5914,0;7.2886,-.741,0;7.2829,-1.741,0;7.7857,-1.2439,0;11.2815,-4.2411,0;11.2758,-5.2411,0;11.7787,-4.7439,0;10.2759,-5.2354,0;10.2815,-4.2354,0;6.042,.0716,0;5.2735,-3.8342,0;4.5358,.9354,0;

Duplicates CHEMBL5193395_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.sdf

Formula	C₂₈H₂₄ClN₅O₄
MW	529.98
InChIKey	VLAUTIPAOSIACQ-XJTVMCGHNA-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	1
ONatoms	9
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	5.11
logP	5.5934
PSA	117.85
MR	153.1
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.08072
PM7_Total_Energy_ev	-6140.1848
PM7_Electronic_Energy_ev	-57263.25679
PM7_Dipole_Debye	9.20723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	501.96
PM7_COSMO_Volue_cubic_ang	605.11
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.8035
PM7_Electronigativity_ev	4.8035
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.782299801037019
OPENEYE_Name	ethyl 3-[[(4~{S})-2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-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)C1=C(C)NC(=N[C@@H]1c1ccccc1Cl)Nc1nc2c(o1)cccc2
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/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)/f/h30-31,34H
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/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)/t24-/m1/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;;;d20;;s13;s20;s14s20;s21;;s27;s15d19;d22s25;s21s22;s16s24;s19s22;d23;d24;s17s19;s23s28;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s25;s26;s26;s26;s27;s27;s27;s28;s28;s31;s32;s33;/rC:1.4279,-2.3844,0;;0,1.0058,0;1.2466,-3.3679,0;6.2676,-6.4484,0;7.2677,-6.4497,0;2.3683,-2.0442,0;.868,-.4978,0;5.7687,-5.5758,0;.868,1.5138,0;2.0135,-4.0178,0;7.2749,-4.7146,0;7.7738,-5.5873,0;3.1352,-2.6941,0;1.736,-.0012,0;6.2698,-4.7045,0;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;8.7738,-5.5929,0;6.2771,-2.9724,0;4.7808,-2.0987,0;7.2858,-1.241,0;11.2787,-4.7411,0;10.2787,-4.7354,0;2.6938,-.3125,0;4.2808,-1.2327,0;5.7908,-.3607,0;5.7735,-3.8363,0;4.2858,.5024,0;9.2689,-6.4618,0;7.2771,-2.9766,0;2.6938,1.3169,0;9.2787,-4.7298,0;3.7246,-4.3307,0;1.0465,-2.0612,0;-.4327,-.2506,0;-.4337,1.2545,0;.7757,-3.5359,0;6.0164,-6.8808,0;7.5158,-6.8838,0;2.4568,-1.5521,0;.8677,-.9978,0;5.2687,-5.5752,0;.868,2.0138,0;1.9228,-4.5095,0;7.528,-4.2834,0;4.8658,-2.5914,0;7.2886,-.741,0;7.2829,-1.741,0;7.7857,-1.2439,0;11.2815,-4.2411,0;11.2758,-5.2411,0;11.7787,-4.7439,0;10.2759,-5.2354,0;10.2815,-4.2354,0;6.042,.0716,0;5.2735,-3.8342,0;4.5358,.9354,0;
Duplicates	CHEMBL5193395_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193395_s0_t0.sdf