CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108776_s0_t0 (9401)

Formula C₂₅H₂₂Cl₂N₄O₂

MW 481.38

InChIKey FQXAVAMRIOXYNA-OTIVJZDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.85

logP 7.1317

PSA 78.35

MR 134.43

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.83603

PM7_Total_Energy_ev -5236.62587

PM7_Electronic_Energy_ev -47239.5069

PM7_Dipole_Debye 5.54322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.889

PM7_LUMO_Energy_ev -1.161

PM7_COSMO_Area_square_ang 457.08

PM7_COSMO_Volue_cubic_ang 540.83

PM7_Electron_Affinity_ev 1.161

PM7_Ionization_Energy_ev 8.889

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -5.025

PM7_Electronigativity_ev 5.025

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 3.2674204192546585

OPENEYE_Name 3-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-1-[(1~{S})-1-(4-hydroxyquinazolin-2-yl)ethyl]urea

SMILES c1ccc2c(c1)c(nc(n2)C(C)N(c3ccc(cc3C)C)C(=O)Nc4ccc(c(c4)Cl)Cl)O

Canonical_SMILES Cc1ccc(c(c1)C)N([C@H](c1nc(O)c2c(n1)cccc2)C)C(=O)Nc1ccc(c(c1)Cl)Cl

InChI 1/C25H22Cl2N4O2/c1-14-8-11-22(15(2)12-14)31(25(33)28-17-9-10-19(26)20(27)13-17)16(3)23-29-21-7-5-4-6-18(21)24(32)30-23/h4-13,16H,1-3H3,(H,28,33)(H,29,30,32)/f/h28,32H

InChI_3D 1S/C25H22Cl2N4O2/c1-14-8-11-22(15(2)12-14)31(25(33)28-17-9-10-19(26)20(27)13-17)16(3)23-29-21-7-5-4-6-18(21)24(32)30-23/h4-13,16H,1-3H3,(H,28,33)(H,29,30,32)/t16-/m0/s1

AuxInfo 1/1/N:22,23,24,1,2,3,5,4,7,8,6,9,10,12,13,25,15,11,17,18,14,16,20,19,21,32,33,28,26,27,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4d9;s9;d5s11;s7d10;s6d13;s8;s10d17;s11;;;s12;s13;;s20s24;s14d20;d19s20;s15s21;s16s21s25;d21;s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s28;s31;/rC:;0,1.0056,0;.8679,-.4977,0;9.1144,1.5045,0;.8679,1.5135,0;8.2437,2.0068,0;5.8544,5.3849,0;5.8497,6.3849,0;8.2474,.0017,0;7.5895,5.388,0;1.7371,0,0;9.1118,.5045,0;7.3767,.504,0;1.7358,1.0056,0;6.7199,4.8839,0;7.3705,1.5091,0;6.7194,6.8891,0;7.5937,6.3932,0;2.6038,-.4989,0;3.4735,1.0079,0;5.8543,3.3836,0;9.978,.0047,0;6.5123,.0012,0;4.4885,2.7492,0;4.9888,1.8834,0;2.6012,1.5123,0;3.4748,.0023,0;6.7202,3.8839,0;5.8546,2.3836,0;4.9881,3.8834,0;2.6037,-1.4989,0;6.7147,7.8891,0;8.4588,6.8947,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;9.5477,1.754,0;.8679,2.0135,0;8.2451,2.5068,0;5.4218,5.1342,0;5.4159,6.6335,0;8.2483,-.4983,0;8.0222,5.1375,0;9.7281,-.4284,0;10.2279,.4378,0;10.4111,-.2451,0;6.2609,.4334,0;6.7637,-.431,0;6.0801,-.2502,0;4.0556,2.4991,0;4.9214,2.9994,0;4.2384,3.1822,0;5.2389,1.4504,0;7.1533,3.634,0;2.1707,-1.7489,0;

Duplicates CHEMBL108776_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.sdf

Formula	C₂₅H₂₂Cl₂N₄O₂
MW	481.38
InChIKey	FQXAVAMRIOXYNA-OTIVJZDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.85
logP	7.1317
PSA	78.35
MR	134.43
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.83603
PM7_Total_Energy_ev	-5236.62587
PM7_Electronic_Energy_ev	-47239.5069
PM7_Dipole_Debye	5.54322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.889
PM7_LUMO_Energy_ev	-1.161
PM7_COSMO_Area_square_ang	457.08
PM7_COSMO_Volue_cubic_ang	540.83
PM7_Electron_Affinity_ev	1.161
PM7_Ionization_Energy_ev	8.889
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-5.025
PM7_Electronigativity_ev	5.025
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	3.2674204192546585
OPENEYE_Name	3-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-1-[(1~{S})-1-(4-hydroxyquinazolin-2-yl)ethyl]urea
SMILES	c1ccc2c(c1)c(nc(n2)C(C)N(c3ccc(cc3C)C)C(=O)Nc4ccc(c(c4)Cl)Cl)O
Canonical_SMILES	Cc1ccc(c(c1)C)N([C@H](c1nc(O)c2c(n1)cccc2)C)C(=O)Nc1ccc(c(c1)Cl)Cl
InChI	1/C25H22Cl2N4O2/c1-14-8-11-22(15(2)12-14)31(25(33)28-17-9-10-19(26)20(27)13-17)16(3)23-29-21-7-5-4-6-18(21)24(32)30-23/h4-13,16H,1-3H3,(H,28,33)(H,29,30,32)/f/h28,32H
InChI_3D	1S/C25H22Cl2N4O2/c1-14-8-11-22(15(2)12-14)31(25(33)28-17-9-10-19(26)20(27)13-17)16(3)23-29-21-7-5-4-6-18(21)24(32)30-23/h4-13,16H,1-3H3,(H,28,33)(H,29,30,32)/t16-/m0/s1
AuxInfo	1/1/N:22,23,24,1,2,3,5,4,7,8,6,9,10,12,13,25,15,11,17,18,14,16,20,19,21,32,33,28,26,27,29,31,30/F:m/rA:55cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d7;;;d3;s4d9;s9;d5s11;s7d10;s6d13;s8;s10d17;s11;;;s12;s13;;s20s24;s14d20;d19s20;s15s21;s16s21s25;d21;s19;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s28;s31;/rC:;0,1.0056,0;.8679,-.4977,0;9.1144,1.5045,0;.8679,1.5135,0;8.2437,2.0068,0;5.8544,5.3849,0;5.8497,6.3849,0;8.2474,.0017,0;7.5895,5.388,0;1.7371,0,0;9.1118,.5045,0;7.3767,.504,0;1.7358,1.0056,0;6.7199,4.8839,0;7.3705,1.5091,0;6.7194,6.8891,0;7.5937,6.3932,0;2.6038,-.4989,0;3.4735,1.0079,0;5.8543,3.3836,0;9.978,.0047,0;6.5123,.0012,0;4.4885,2.7492,0;4.9888,1.8834,0;2.6012,1.5123,0;3.4748,.0023,0;6.7202,3.8839,0;5.8546,2.3836,0;4.9881,3.8834,0;2.6037,-1.4989,0;6.7147,7.8891,0;8.4588,6.8947,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;9.5477,1.754,0;.8679,2.0135,0;8.2451,2.5068,0;5.4218,5.1342,0;5.4159,6.6335,0;8.2483,-.4983,0;8.0222,5.1375,0;9.7281,-.4284,0;10.2279,.4378,0;10.4111,-.2451,0;6.2609,.4334,0;6.7637,-.431,0;6.0801,-.2502,0;4.0556,2.4991,0;4.9214,2.9994,0;4.2384,3.1822,0;5.2389,1.4504,0;7.1533,3.634,0;2.1707,-1.7489,0;
Duplicates	CHEMBL108776_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108776_s0_t0.sdf