CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187539 (2529460)

Formula C₂₁H₂₀ClN₃O

MW 365.86

InChIKey FMXMFXPESRHHIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.3197

PSA 41.29

MR 108.174

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.27493

PM7_Total_Energy_ev -3968.77672

PM7_Electronic_Energy_ev -32637.47269

PM7_Dipole_Debye 6.10562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.459

PM7_COSMO_Area_square_ang 370.01

PM7_COSMO_Volue_cubic_ang 432.02

PM7_Electron_Affinity_ev 0.459

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.564

PM7_Global_Hardness_ev 3.782

PM7_Global_Softness_ev 0.26441036488630354

PM7_Chemical_Potential_ev -4.241

PM7_Electronigativity_ev 4.241

PM7_Back_Donation_Energy_ev -0.9455

PM7_Electrophilicity_ev 2.377853120042306

OPENEYE_Name 2-[[1-[(3-chlorophenyl)methyl]pyrrolo[3,2-c]quinolin-4-yl]-methyl-amino]ethanol

SMILES c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)N(C)CCO

Canonical_SMILES OCCN(c1nc2ccccc2c2c1ccn2Cc1cccc(c1)Cl)C

InChI 1/C21H20ClN3O/c1-24(11-12-26)21-18-9-10-25(14-15-5-4-6-16(22)13-15)20(18)17-7-2-3-8-19(17)23-21/h2-10,13,26H,11-12,14H2,1H3

InChI_3D 1S/C21H20ClN3O/c1-24(11-12-26)21-18-9-10-25(14-15-5-4-6-16(22)13-15)20(18)17-7-2-3-8-19(17)23-21/h2-10,13,26H,11-12,14H2,1H3

AuxInfo 1/0/N:18,1,2,3,5,7,4,6,8,10,20,21,9,19,13,16,11,12,14,15,17,26,22,24,23,25/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s13;;s20;s14d17;s10s15s19;s17s18s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:0,1.0056,0;;-.1687,4.5271,0;.8679,1.5134,0;.5013,3.7848,0;.8679,-.4978,0;.1436,5.4826,0;4.224,1.6775,0;1.7928,4.9436,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;1.1259,5.6957,0;3.4748,.0022,0;5.2069,.0028,0;2.1472,3.2429,0;4.3413,-1.4975,0;4.3417,-2.4975,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;4.342,-3.4975,0;1.4366,6.6462,0;-.4337,1.2543,0;-.4327,-.2506,0;-.6578,4.4233,0;.8679,2.0134,0;.346,3.3095,0;.8677,-.9978,0;-.1914,5.8538,0;4.7127,1.5719,0;2.2823,5.0453,0;4.0684,3.0321,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;2.5199,3.5763,0;1.7746,2.9095,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.8417,-2.4973,0;3.8417,-2.4977,0;4.7751,-3.7474,0;

Duplicates CHEMBL5187539

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.sdf

Formula	C₂₁H₂₀ClN₃O
MW	365.86
InChIKey	FMXMFXPESRHHIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.3197
PSA	41.29
MR	108.174
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.27493
PM7_Total_Energy_ev	-3968.77672
PM7_Electronic_Energy_ev	-32637.47269
PM7_Dipole_Debye	6.10562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.459
PM7_COSMO_Area_square_ang	370.01
PM7_COSMO_Volue_cubic_ang	432.02
PM7_Electron_Affinity_ev	0.459
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.564
PM7_Global_Hardness_ev	3.782
PM7_Global_Softness_ev	0.26441036488630354
PM7_Chemical_Potential_ev	-4.241
PM7_Electronigativity_ev	4.241
PM7_Back_Donation_Energy_ev	-0.9455
PM7_Electrophilicity_ev	2.377853120042306
OPENEYE_Name	2-[[1-[(3-chlorophenyl)methyl]pyrrolo[3,2-c]quinolin-4-yl]-methyl-amino]ethanol
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)N(C)CCO
Canonical_SMILES	OCCN(c1nc2ccccc2c2c1ccn2Cc1cccc(c1)Cl)C
InChI	1/C21H20ClN3O/c1-24(11-12-26)21-18-9-10-25(14-15-5-4-6-16(22)13-15)20(18)17-7-2-3-8-19(17)23-21/h2-10,13,26H,11-12,14H2,1H3
InChI_3D	1S/C21H20ClN3O/c1-24(11-12-26)21-18-9-10-25(14-15-5-4-6-16(22)13-15)20(18)17-7-2-3-8-19(17)23-21/h2-10,13,26H,11-12,14H2,1H3
AuxInfo	1/0/N:18,1,2,3,5,7,4,6,8,10,20,21,9,19,13,16,11,12,14,15,17,26,22,24,23,25/rA:46nCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s13;;s20;s14d17;s10s15s19;s17s18s20;s21;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:0,1.0056,0;;-.1687,4.5271,0;.8679,1.5134,0;.5013,3.7848,0;.8679,-.4978,0;.1436,5.4826,0;4.224,1.6775,0;1.7928,4.9436,0;3.817,2.5999,0;1.7358,1.0056,0;3.4726,1.0054,0;1.4805,3.9881,0;1.7371,0,0;2.6012,1.5124,0;1.1259,5.6957,0;3.4748,.0022,0;5.2069,.0028,0;2.1472,3.2429,0;4.3413,-1.4975,0;4.3417,-2.4975,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;4.342,-3.4975,0;1.4366,6.6462,0;-.4337,1.2543,0;-.4327,-.2506,0;-.6578,4.4233,0;.8679,2.0134,0;.346,3.3095,0;.8677,-.9978,0;-.1914,5.8538,0;4.7127,1.5719,0;2.2823,5.0453,0;4.0684,3.0321,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;2.5199,3.5763,0;1.7746,2.9095,0;3.8413,-1.4977,0;4.8413,-1.4973,0;4.8417,-2.4973,0;3.8417,-2.4977,0;4.7751,-3.7474,0;
Duplicates	CHEMBL5187539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187539.sdf