CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193046 (2535504)

Formula C₂₂H₂₀ClN₃O

MW 377.87

InChIKey DIVIEKZMNWLDJH-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.165

PSA 39.08

MR 110.696

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.51872

PM7_Total_Energy_ev -4091.79522

PM7_Electronic_Energy_ev -33900.51589

PM7_Dipole_Debye 4.74081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 377.64

PM7_COSMO_Volue_cubic_ang 441.06

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 8

PM7_Energy_Gap_ev 7.528

PM7_Global_Hardness_ev 3.764

PM7_Global_Softness_ev 0.26567481402763016

PM7_Chemical_Potential_ev -4.236

PM7_Electronigativity_ev 4.236

PM7_Back_Donation_Energy_ev -0.941

PM7_Electrophilicity_ev 2.3835940488841656

OPENEYE_Name 1-[(3-chlorophenyl)methyl]-~{N}-[(3~{S})-tetrahydrofuran-3-yl]pyrrolo[3,2-c]quinolin-4-amine

SMILES c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)NC5CCOC5

Canonical_SMILES Clc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N[C@@H]1COCC1

InChI 1/C22H20ClN3O/c23-16-5-3-4-15(12-16)13-26-10-8-19-21(26)18-6-1-2-7-20(18)25-22(19)24-17-9-11-27-14-17/h1-8,10,12,17H,9,11,13-14H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H20ClN3O/c23-16-5-3-4-15(12-16)13-26-10-8-19-21(26)18-6-1-2-7-20(18)25-22(19)24-17-9-11-27-14-17/h1-8,10,12,17H,9,11,13-14H2,(H,24,25)/t17-/m0/s1

AuxInfo 1/1/N:1,2,3,5,7,4,6,8,18,10,19,9,22,20,13,16,21,11,12,14,15,17,27,25,23,24,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s18;;s18s20;s13;s14d17;s10s15s22;s17s21;s19s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s22;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;6.5992,1.0496,0;7.4648,.549,0;6.2632,-.5372,0;5.8562,.378,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.2621,-.4306,0;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;6.2273,1.3837,0;6.893,1.4541,0;7.6676,1.0061,0;7.9409,.3961,0;6.3676,-1.0262,0;5.7877,-.6918,0;5.5619,.7822,0;2.5199,3.5763,0;1.7746,2.9095,0;4.3412,-.9975,0;

Duplicates CHEMBL5193046

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.sdf

Formula	C₂₂H₂₀ClN₃O
MW	377.87
InChIKey	DIVIEKZMNWLDJH-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.165
PSA	39.08
MR	110.696
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.51872
PM7_Total_Energy_ev	-4091.79522
PM7_Electronic_Energy_ev	-33900.51589
PM7_Dipole_Debye	4.74081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	377.64
PM7_COSMO_Volue_cubic_ang	441.06
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	8
PM7_Energy_Gap_ev	7.528
PM7_Global_Hardness_ev	3.764
PM7_Global_Softness_ev	0.26567481402763016
PM7_Chemical_Potential_ev	-4.236
PM7_Electronigativity_ev	4.236
PM7_Back_Donation_Energy_ev	-0.941
PM7_Electrophilicity_ev	2.3835940488841656
OPENEYE_Name	1-[(3-chlorophenyl)methyl]-~{N}-[(3~{S})-tetrahydrofuran-3-yl]pyrrolo[3,2-c]quinolin-4-amine
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)NC5CCOC5
Canonical_SMILES	Clc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N[C@@H]1COCC1
InChI	1/C22H20ClN3O/c23-16-5-3-4-15(12-16)13-26-10-8-19-21(26)18-6-1-2-7-20(18)25-22(19)24-17-9-11-27-14-17/h1-8,10,12,17H,9,11,13-14H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H20ClN3O/c23-16-5-3-4-15(12-16)13-26-10-8-19-21(26)18-6-1-2-7-20(18)25-22(19)24-17-9-11-27-14-17/h1-8,10,12,17H,9,11,13-14H2,(H,24,25)/t17-/m0/s1
AuxInfo	1/1/N:1,2,3,5,7,4,6,8,18,10,19,9,22,20,13,16,21,11,12,14,15,17,27,25,23,24,26/F:m/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s18;;s18s20;s13;s14d17;s10s15s22;s17s21;s19s20;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s22;s22;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;6.5992,1.0496,0;7.4648,.549,0;6.2632,-.5372,0;5.8562,.378,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.2621,-.4306,0;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;6.2273,1.3837,0;6.893,1.4541,0;7.6676,1.0061,0;7.9409,.3961,0;6.3676,-1.0262,0;5.7877,-.6918,0;5.5619,.7822,0;2.5199,3.5763,0;1.7746,2.9095,0;4.3412,-.9975,0;
Duplicates	CHEMBL5193046
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193046.sdf