CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195275_s0_p7 (2537972)

Formula C₂₀H₂₈ClN₄O

MW 375.92

InChIKey ZEENIMCUHCXZTF-UMGDKDIXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.3536

PSA 44.04

MR 118.98

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.84662

PM7_Total_Energy_ev -4134.01113

PM7_Electronic_Energy_ev -37157.97908

PM7_Dipole_Debye 8.78216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.753

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 380.94

PM7_COSMO_Volue_cubic_ang 456.46

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 11.753

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -7.916

PM7_Electronigativity_ev 7.916

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 8.165631482929372

OPENEYE_Name 5-chloro-7-[(~{S})-(4-ethylpiperazin-1-ium-1-yl)-pyrrolidin-1-yl-methyl]quinolin-8-ol

SMILES c1cc2c(c(c(cc2Cl)C(N3CCCC3)[NH+]4CCN(CC4)CC)O)nc1

Canonical_SMILES CCN1CC[NH+](CC1)[C@@H](c1cc(Cl)c2c(c1O)nccc2)N1CCCC1

InChI 1/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/p+1/fC20H28ClN4O/h25H/q+1

InChI_3D 1S/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/p+1/t20-/m0/s1

AuxInfo 1/1/N:18,19,10,11,1,2,4,12,13,14,15,16,17,3,5,6,9,7,8,20,26,21,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;;;s14;s15;;s18;s6;d4s7;s14s15s19;s12s13s20;s16s17s20;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s25;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5921,-.726,0;-2.724,-1.2255,0;-3.383,.2519,0;-1.9791,-.556,0;-2.7403,4.4683,0;-4.3699,3.8732,0;-2.3955,3.5241,0;-4.0251,2.9291,0;-4.4117,6.5168,0;-4.0687,5.5775,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.7257,4.6382,0;-2.3886,.3613,0;-3.0363,2.7499,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7952,-1.1829,0;-4.0676,-.5713,0;-2.3525,-1.5601,0;-3.0177,-1.6302,0;-3.8803,.3037,0;-3.3845,.7519,0;-1.5462,-.3059,0;-1.6853,-.9606,0;-2.7417,4.9683,0;-2.2481,4.5561,0;-4.8028,3.6232,0;-4.6909,4.2565,0;-1.9633,3.7754,0;-2.0723,3.1427,0;-4.0265,2.4291,0;-4.5176,2.8427,0;-4.8814,6.3453,0;-3.9421,6.6883,0;-4.5832,6.9865,0;-3.5991,5.749,0;-4.5384,5.406,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;

Duplicates CHEMBL5195275_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.sdf

Formula	C₂₀H₂₈ClN₄O
MW	375.92
InChIKey	ZEENIMCUHCXZTF-UMGDKDIXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.3536
PSA	44.04
MR	118.98
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.84662
PM7_Total_Energy_ev	-4134.01113
PM7_Electronic_Energy_ev	-37157.97908
PM7_Dipole_Debye	8.78216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.753
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	380.94
PM7_COSMO_Volue_cubic_ang	456.46
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	11.753
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-7.916
PM7_Electronigativity_ev	7.916
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	8.165631482929372
OPENEYE_Name	5-chloro-7-[(~{S})-(4-ethylpiperazin-1-ium-1-yl)-pyrrolidin-1-yl-methyl]quinolin-8-ol
SMILES	c1cc2c(c(c(cc2Cl)C(N3CCCC3)[NH+]4CCN(CC4)CC)O)nc1
Canonical_SMILES	CCN1CC[NH+](CC1)[C@@H](c1cc(Cl)c2c(c1O)nccc2)N1CCCC1
InChI	1/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/p+1/fC20H28ClN4O/h25H/q+1
InChI_3D	1S/C20H27ClN4O/c1-2-23-10-12-25(13-11-23)20(24-8-3-4-9-24)16-14-17(21)15-6-5-7-22-18(15)19(16)26/h5-7,14,20,26H,2-4,8-13H2,1H3/p+1/t20-/m0/s1
AuxInfo	1/1/N:18,19,10,11,1,2,4,12,13,14,15,16,17,3,5,6,9,7,8,20,26,21,22,23,24,25/E:(3,4)(8,9)(10,11)(12,13)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCNNNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s5;s6d7;s3d5;;s10;s10;s11;;;s14;s15;;s18;s6;d4s7;s14s15s19;s12s13s20;s16s17s20;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s25;s24;/rC:3.4805,-.0073,0;2.6039,-.5053,0;;3.4848,1.0014,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;-3.5921,-.726,0;-2.724,-1.2255,0;-3.383,.2519,0;-1.9791,-.556,0;-2.7403,4.4683,0;-4.3699,3.8732,0;-2.3955,3.5241,0;-4.0251,2.9291,0;-4.4117,6.5168,0;-4.0687,5.5775,0;-1.5181,1.8794,0;2.6125,1.5125,0;-3.7257,4.6382,0;-2.3886,.3613,0;-3.0363,2.7499,0;.8707,2.5185,0;.8718,-1.4993,0;3.9121,-.2597,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9191,1.2491,0;-3.7952,-1.1829,0;-4.0676,-.5713,0;-2.3525,-1.5601,0;-3.0177,-1.6302,0;-3.8803,.3037,0;-3.3845,.7519,0;-1.5462,-.3059,0;-1.6853,-.9606,0;-2.7417,4.9683,0;-2.2481,4.5561,0;-4.8028,3.6232,0;-4.6909,4.2565,0;-1.9633,3.7754,0;-2.0723,3.1427,0;-4.0265,2.4291,0;-4.5176,2.8427,0;-4.8814,6.3453,0;-3.9421,6.6883,0;-4.5832,6.9865,0;-3.5991,5.749,0;-4.5384,5.406,0;-1.2694,2.3132,0;.4377,2.7685,0;-3.2077,2.2802,0;
Duplicates	CHEMBL5195275_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195275_s0_p7.sdf