CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100825_p0 (869)

Formula C₃₀H₂₉Cl₂N₅O

MW 546.5

InChIKey JBDIYDCQQMNIJG-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

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 2

XLogP3 0

XLogP 5.64

logP 6.91878

PSA 64.42

MR 163.266

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.89536

PM7_Total_Energy_ev -5834.02847

PM7_Electronic_Energy_ev -53417.66597

PM7_Dipole_Debye 7.91627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.781

PM7_COSMO_Area_square_ang 547.66

PM7_COSMO_Volue_cubic_ang 644.84

PM7_Electron_Affinity_ev 1.781

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -5.276

PM7_Electronigativity_ev 5.276

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 3.9822855507868384

OPENEYE_Name 4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CCN(CC5)CC

Canonical_SMILES CCN1CCN(CC1)Cc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N

InChI 1/C30H29Cl2N5O/c1-3-36-10-12-37(13-11-36)19-20-4-6-21(7-5-20)22-8-9-24-27(14-22)34-18-23(17-33)30(24)35-28-16-29(38-2)26(32)15-25(28)31/h4-9,14-16,18H,3,10-13,19H2,1-2H3,(H,34,35)/f/h35H

InChI_3D 1S/C30H29Cl2N5O/c1-3-36-10-12-37(13-11-36)19-20-4-6-21(7-5-20)22-8-9-24-27(14-22)34-18-23(17-33)30(24)35-28-16-29(38-2)26(32)15-25(28)31/h4-9,14-16,18H,3,10-13,19H2,1-2H3,(H,34,35)

AuxInfo 1/1/N:27,28,30,6,7,4,5,3,2,25,26,23,24,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,37,38,31,32,35,34,33,36/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;s27;t1;s11d17;s23s24s29;s25s26s30;s18s19;s20s28;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;s28;s29;s29;s30;s30;s35;/rC:4.3437,-.5122,0;.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.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;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;-7.8254,5.496,0;7.5719,-3.153,0;-3.479,3.0038,0;-6.9579,4.9986,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.3465,3.5012,0;-6.0904,4.5012,0;2.5941,-2.2553,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-4.8864,2.6148,0;-5.5296,2.612,0;-4.1767,4.9714,0;-3.8542,4.415,0;-6.2503,3.0256,0;-6.5746,3.5797,0;-5.5397,5.3845,0;-4.8977,5.3846,0;-7.5767,5.9298,0;-8.0741,5.0623,0;-8.2591,5.7448,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-7.2066,4.5649,0;-6.7092,5.4324,0;2.1597,-2.5029,0;

Duplicates CHEMBL100825_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.sdf

Formula	C₃₀H₂₉Cl₂N₅O
MW	546.5
InChIKey	JBDIYDCQQMNIJG-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
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	2
XLogP3	0
XLogP	5.64
logP	6.91878
PSA	64.42
MR	163.266
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.89536
PM7_Total_Energy_ev	-5834.02847
PM7_Electronic_Energy_ev	-53417.66597
PM7_Dipole_Debye	7.91627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.781
PM7_COSMO_Area_square_ang	547.66
PM7_COSMO_Volue_cubic_ang	644.84
PM7_Electron_Affinity_ev	1.781
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-5.276
PM7_Electronigativity_ev	5.276
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	3.9822855507868384
OPENEYE_Name	4-(2,4-dichloro-5-methoxy-anilino)-7-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(ccc2c1Nc3cc(c(cc3Cl)Cl)OC)c4ccc(cc4)CN5CCN(CC5)CC
Canonical_SMILES	CCN1CCN(CC1)Cc1ccc(cc1)c1ccc2c(c1)ncc(c2Nc1cc(OC)c(cc1Cl)Cl)C#N
InChI	1/C30H29Cl2N5O/c1-3-36-10-12-37(13-11-36)19-20-4-6-21(7-5-20)22-8-9-24-27(14-22)34-18-23(17-33)30(24)35-28-16-29(38-2)26(32)15-25(28)31/h4-9,14-16,18H,3,10-13,19H2,1-2H3,(H,34,35)/f/h35H
InChI_3D	1S/C30H29Cl2N5O/c1-3-36-10-12-37(13-11-36)19-20-4-6-21(7-5-20)22-8-9-24-27(14-22)34-18-23(17-33)30(24)35-28-16-29(38-2)26(32)15-25(28)31/h4-9,14-16,18H,3,10-13,19H2,1-2H3,(H,34,35)
AuxInfo	1/1/N:27,28,30,6,7,4,5,3,2,25,26,23,24,8,10,9,1,11,29,16,14,15,12,13,21,22,17,18,20,19,37,38,31,32,35,34,33,36/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;;s1d11;s2;s4d5;s3d8s14;s6d7;s8s13;d9;s12d13;s9;d10s18;s10d20;;;s23;s24;;;s16;s27;t1;s11d17;s23s24s29;s25s26s30;s18s19;s20s28;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;s28;s29;s29;s30;s30;s35;/rC:4.3437,-.5122,0;.8707,-.4993,0;;-1.7306,1.0012,0;-.8676,2.5064,0;-2.6026,1.5013,0;-1.7396,3.0064,0;.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;-.8675,1.5063,0;0,1.0089,0;-2.6115,2.5064,0;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;-5.2097,2.9963,0;-4.3467,4.5012,0;-6.0816,3.4963,0;-5.2187,5.0012,0;-7.8254,5.496,0;7.5719,-3.153,0;-3.479,3.0038,0;-6.9579,4.9986,0;5.2069,-1.017,0;2.6125,1.5125,0;-4.3465,3.5012,0;-6.0904,4.5012,0;2.5941,-2.2553,0;6.7072,-2.6507,0;3.2268,-4.6326,0;6.7034,-4.6584,0;.8712,-.9993,0;-.4326,-.2506,0;-1.7284,.5013,0;-.4349,2.757,0;-3.0341,1.2487,0;-1.7396,3.5064,0;.8707,2.0185,0;4.9742,-2.141,0;4.9598,-5.1461,0;3.9191,1.2491,0;-4.8864,2.6148,0;-5.5296,2.612,0;-4.1767,4.9714,0;-3.8542,4.415,0;-6.2503,3.0256,0;-6.5746,3.5797,0;-5.5397,5.3845,0;-4.8977,5.3846,0;-7.5767,5.9298,0;-8.0741,5.0623,0;-8.2591,5.7448,0;7.8231,-2.7207,0;7.3208,-3.5854,0;8.0043,-3.4041,0;-3.7277,2.5701,0;-3.2303,3.4376,0;-7.2066,4.5649,0;-6.7092,5.4324,0;2.1597,-2.5029,0;
Duplicates	CHEMBL100825_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100825_p0.sdf