CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100551 (570)

Formula C₂₂H₂₂Cl₂N₄O₄

MW 477.35

InChIKey XMAKXDZNYHCNHY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 5.4282

PSA 86.76

MR 127.26

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23847

PM7_Total_Energy_ev -5457.2872

PM7_Electronic_Energy_ev -45008.25436

PM7_Dipole_Debye 6.67515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 462.33

PM7_COSMO_Volue_cubic_ang 523.56

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.603

PM7_Global_Hardness_ev 3.8015

PM7_Global_Softness_ev 0.2630540576088386

PM7_Chemical_Potential_ev -4.6415

PM7_Electronigativity_ev 4.6415

PM7_Back_Donation_Energy_ev -0.950375

PM7_Electrophilicity_ev 2.8335554715243982

OPENEYE_Name ~{N}-(2,4-dichloro-5-methoxy-phenyl)-7-methoxy-8-(2-methoxyethoxy)-5,10-dihydropyrimido[4,5-b]quinolin-4-amine

SMILES c1c2c(cc(c1OC)OCCOC)Nc3c(c(ncn3)Nc4cc(c(cc4Cl)Cl)OC)C2

Canonical_SMILES COCCOc1cc2Nc3ncnc(c3Cc2cc1OC)Nc1cc(OC)c(cc1Cl)Cl

InChI 1/C22H22Cl2N4O4/c1-29-4-5-32-20-9-16-12(7-19(20)31-3)6-13-21(27-16)25-11-26-22(13)28-17-10-18(30-2)15(24)8-14(17)23/h7-11H,4-6H2,1-3H3,(H2,25,26,27,28)/f/h27-28H

InChI_3D 1S/C22H22Cl2N4O4/c1-29-4-5-32-20-9-16-12(7-19(20)31-3)6-13-21(27-16)25-11-26-22(13)28-17-10-18(30-2)15(24)8-14(17)23/h7-11H,4-6H2,1-3H3,(H2,25,26,27,28)

AuxInfo 1/1/N:20,19,18,22,21,17,1,4,2,3,5,6,7,13,14,8,9,12,10,11,15,16,31,32,23,24,25,26,30,28,27,29/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s6;d3;s1;s2d10;s3;d4s9;s4d12;d7;s7;s6s7;;;;;s21;d5s15;s5d16;s8s15;s9s16;s10s18;s12s19;s11s21;s20s22;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-5.211,4.0131,0;-6.9491,3.0132,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-5.2139,3.0131,0;-.0004,1.0081,0;;-6.0816,4.5157,0;-6.0785,2.5106,0;-6.955,4.0183,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-2.6146,1.512,0;1.5163,2.8821,0;-6.9431,6.0183,0;3.2295,-2.6013,0;1.732,-.0017,0;2.2312,-.8682,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;1.5157,1.8821,0;-6.0786,5.5157,0;.8655,-.5009,0;2.7303,-1.7348,0;-6.0771,1.5106,0;-7.821,4.5183,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.7776,4.2625,0;-7.3813,2.7619,0;-5.6485,-.2509,0;-2.9375,1.8938,0;-2.2938,1.8955,0;1.0163,2.8825,0;2.0163,2.8818,0;1.5167,3.3821,0;-7.1944,5.586,0;-6.6919,6.4506,0;-7.3754,6.2696,0;2.7962,-2.8509,0;3.6627,-2.3517,0;3.479,-3.0345,0;2.1653,.2478,0;1.4825,.4315,0;1.7979,-1.1178,0;2.6645,-.6187,0;-2.6125,-.9992,0;-3.9149,2.7631,0;

Duplicates CHEMBL100551

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.sdf

Formula	C₂₂H₂₂Cl₂N₄O₄
MW	477.35
InChIKey	XMAKXDZNYHCNHY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	5.4282
PSA	86.76
MR	127.26
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23847
PM7_Total_Energy_ev	-5457.2872
PM7_Electronic_Energy_ev	-45008.25436
PM7_Dipole_Debye	6.67515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	462.33
PM7_COSMO_Volue_cubic_ang	523.56
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.603
PM7_Global_Hardness_ev	3.8015
PM7_Global_Softness_ev	0.2630540576088386
PM7_Chemical_Potential_ev	-4.6415
PM7_Electronigativity_ev	4.6415
PM7_Back_Donation_Energy_ev	-0.950375
PM7_Electrophilicity_ev	2.8335554715243982
OPENEYE_Name	~{N}-(2,4-dichloro-5-methoxy-phenyl)-7-methoxy-8-(2-methoxyethoxy)-5,10-dihydropyrimido[4,5-b]quinolin-4-amine
SMILES	c1c2c(cc(c1OC)OCCOC)Nc3c(c(ncn3)Nc4cc(c(cc4Cl)Cl)OC)C2
Canonical_SMILES	COCCOc1cc2Nc3ncnc(c3Cc2cc1OC)Nc1cc(OC)c(cc1Cl)Cl
InChI	1/C22H22Cl2N4O4/c1-29-4-5-32-20-9-16-12(7-19(20)31-3)6-13-21(27-16)25-11-26-22(13)28-17-10-18(30-2)15(24)8-14(17)23/h7-11H,4-6H2,1-3H3,(H2,25,26,27,28)/f/h27-28H
InChI_3D	1S/C22H22Cl2N4O4/c1-29-4-5-32-20-9-16-12(7-19(20)31-3)6-13-21(27-16)25-11-26-22(13)28-17-10-18(30-2)15(24)8-14(17)23/h7-11H,4-6H2,1-3H3,(H2,25,26,27,28)
AuxInfo	1/1/N:20,19,18,22,21,17,1,4,2,3,5,6,7,13,14,8,9,12,10,11,15,16,31,32,23,24,25,26,30,28,27,29/F:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;;d2s6;d3;s1;s2d10;s3;d4s9;s4d12;d7;s7;s6s7;;;;;s21;d5s15;s5d16;s8s15;s9s16;s10s18;s12s19;s11s21;s20s22;s13;s14;s1;s2;s3;s4;s5;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s26;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-5.211,4.0131,0;-6.9491,3.0132,0;-5.2158,-.0003,0;-1.7423,1.0075,0;-3.48,1.0053,0;-1.742,-.0006,0;-5.2139,3.0131,0;-.0004,1.0081,0;;-6.0816,4.5157,0;-6.0785,2.5106,0;-6.955,4.0183,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-2.6146,1.512,0;1.5163,2.8821,0;-6.9431,6.0183,0;3.2295,-2.6013,0;1.732,-.0017,0;2.2312,-.8682,0;-4.3479,-.4981,0;-5.2158,1.0053,0;-2.612,-.4992,0;-4.3479,2.5131,0;1.5157,1.8821,0;-6.0786,5.5157,0;.8655,-.5009,0;2.7303,-1.7348,0;-6.0771,1.5106,0;-7.821,4.5183,0;-.8752,2.0146,0;-.8741,-1.0016,0;-4.7776,4.2625,0;-7.3813,2.7619,0;-5.6485,-.2509,0;-2.9375,1.8938,0;-2.2938,1.8955,0;1.0163,2.8825,0;2.0163,2.8818,0;1.5167,3.3821,0;-7.1944,5.586,0;-6.6919,6.4506,0;-7.3754,6.2696,0;2.7962,-2.8509,0;3.6627,-2.3517,0;3.479,-3.0345,0;2.1653,.2478,0;1.4825,.4315,0;1.7979,-1.1178,0;2.6645,-.6187,0;-2.6125,-.9992,0;-3.9149,2.7631,0;
Duplicates	CHEMBL100551
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100551.sdf