CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100076_p0 (78)

Formula C₂₈H₂₄Cl₂N₄O₂

MW 519.43

InChIKey PRRFDTPNYZHVRD-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.98

logP 6.67558

PSA 70.41

MR 147.926

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.08222

PM7_Total_Energy_ev -5629.91786

PM7_Electronic_Energy_ev -54758.23606

PM7_Dipole_Debye 4.93479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.985

PM7_LUMO_Energy_ev -1.754

PM7_COSMO_Area_square_ang 461.72

PM7_COSMO_Volue_cubic_ang 611.23

PM7_Electron_Affinity_ev 1.754

PM7_Ionization_Energy_ev 8.985

PM7_Energy_Gap_ev 7.231

PM7_Global_Hardness_ev 3.6155

PM7_Global_Softness_ev 0.27658691743880515

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -0.903875

PM7_Electrophilicity_ev 3.9872120384455814

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[2-(morpholinomethyl)phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccccc4CN5CCOCC5

Canonical_SMILES N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1ccccc1CN1CCOCC1

InChI 1/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-20(15-31)16-32-25-12-18(6-7-22(25)28)21-5-3-2-4-19(21)17-34-8-10-36-11-9-34/h2-7,12-14,16H,8-11,17H2,1H3,(H,32,33)/f/h33H

InChI_3D 1S/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-20(15-31)16-32-25-12-18(6-7-22(25)28)21-5-3-2-4-19(21)17-34-8-10-36-11-9-34/h2-7,12-14,16H,8-11,17H2,1H3,(H,32,33)

AuxInfo 1/1/N:27,3,2,7,5,6,4,23,24,25,26,8,10,9,1,11,28,14,16,12,15,13,21,22,17,18,20,19,35,36,29,30,32,31,34,33/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;;;;s1d11;s4;s6d8;d5s14;d7s15;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;t1;s11d17;s23s24s28;s18s19;s25s26;s20s27;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s32;/rC:4.3437,-.5122,0;-3.2532,1.8691,0;-3.262,2.8691,0;.8707,-.4993,0;-2.3857,1.3717,0;;-2.3945,3.3768,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;-1.5181,1.8794,0;-1.5181,2.8846,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;.1992,4.8948,0;1.0755,3.3974,0;1.0667,5.4025,0;1.9431,3.9051,0;7.5719,-3.153,0;-.6551,3.3897,0;5.2069,-1.017,0;2.6125,1.5125,0;.208,3.8948,0;2.5941,-2.2553,0;1.9431,4.9103,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.6848,1.6165,0;-3.6969,3.1159,0;.8712,-.9993,0;-2.3834,.8717,0;-.4326,-.2506,0;-2.3989,3.8768,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-.2926,4.8041,0;.0249,5.3634,0;1.3988,3.0159,0;.7557,3.0131,0;.7423,5.783,0;1.3843,5.7887,0;2.4353,3.9929,0;2.1159,3.4359,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-.9076,3.8212,0;-.4025,2.9581,0;2.1597,-2.5029,0;

Duplicates CHEMBL100076_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.sdf

Formula	C₂₈H₂₄Cl₂N₄O₂
MW	519.43
InChIKey	PRRFDTPNYZHVRD-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.98
logP	6.67558
PSA	70.41
MR	147.926
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.08222
PM7_Total_Energy_ev	-5629.91786
PM7_Electronic_Energy_ev	-54758.23606
PM7_Dipole_Debye	4.93479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.985
PM7_LUMO_Energy_ev	-1.754
PM7_COSMO_Area_square_ang	461.72
PM7_COSMO_Volue_cubic_ang	611.23
PM7_Electron_Affinity_ev	1.754
PM7_Ionization_Energy_ev	8.985
PM7_Energy_Gap_ev	7.231
PM7_Global_Hardness_ev	3.6155
PM7_Global_Softness_ev	0.27658691743880515
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-0.903875
PM7_Electrophilicity_ev	3.9872120384455814
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[2-(morpholinomethyl)phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccccc4CN5CCOCC5
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cc(OC)c(cc1Cl)Cl)ccc(c2)c1ccccc1CN1CCOCC1
InChI	1/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-20(15-31)16-32-25-12-18(6-7-22(25)28)21-5-3-2-4-19(21)17-34-8-10-36-11-9-34/h2-7,12-14,16H,8-11,17H2,1H3,(H,32,33)/f/h33H
InChI_3D	1S/C28H24Cl2N4O2/c1-35-27-14-26(23(29)13-24(27)30)33-28-20(15-31)16-32-25-12-18(6-7-22(25)28)21-5-3-2-4-19(21)17-34-8-10-36-11-9-34/h2-7,12-14,16H,8-11,17H2,1H3,(H,32,33)
AuxInfo	1/1/N:27,3,2,7,5,6,4,23,24,25,26,8,10,9,1,11,28,14,16,12,15,13,21,22,17,18,20,19,35,36,29,30,32,31,34,33/E:(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;d4;s3;;;;;s1d11;s4;s6d8;d5s14;d7s15;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;s16;t1;s11d17;s23s24s28;s18s19;s25s26;s20s27;s21;s22;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s32;/rC:4.3437,-.5122,0;-3.2532,1.8691,0;-3.262,2.8691,0;.8707,-.4993,0;-2.3857,1.3717,0;;-2.3945,3.3768,0;.8707,1.5185,0;4.9722,-2.641,0;4.964,-4.6462,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;-1.5181,1.8794,0;-1.5181,2.8846,0;1.7414,1.0089,0;4.1048,-3.1387,0;2.6039,-.5053,0;5.8399,-3.1485,0;4.0963,-4.1387,0;5.8402,-4.1536,0;.1992,4.8948,0;1.0755,3.3974,0;1.0667,5.4025,0;1.9431,3.9051,0;7.5719,-3.153,0;-.6551,3.3897,0;5.2069,-1.017,0;2.6125,1.5125,0;.208,3.8948,0;2.5941,-2.2553,0;1.9431,4.9103,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;-3.6848,1.6165,0;-3.6969,3.1159,0;.8712,-.9993,0;-2.3834,.8717,0;-.4326,-.2506,0;-2.3989,3.8768,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-.2926,4.8041,0;.0249,5.3634,0;1.3988,3.0159,0;.7557,3.0131,0;.7423,5.783,0;1.3843,5.7887,0;2.4353,3.9929,0;2.1159,3.4359,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-.9076,3.8212,0;-.4025,2.9581,0;2.1597,-2.5029,0;
Duplicates	CHEMBL100076_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100076_p0.sdf