CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192912 (2535358)

Formula C₂₃H₂₂ClN₃

MW 375.9

InChIKey YFWWOSJDDOKKHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.98

logP 5.9465

PSA 21.06

MR 117.447

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.55321

PM7_Total_Energy_ev -3946.4914

PM7_Electronic_Energy_ev -33965.15639

PM7_Dipole_Debye 4.53064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.023

PM7_LUMO_Energy_ev -0.424

PM7_COSMO_Area_square_ang 381.53

PM7_COSMO_Volue_cubic_ang 448.25

PM7_Electron_Affinity_ev 0.424

PM7_Ionization_Energy_ev 8.023

PM7_Energy_Gap_ev 7.599

PM7_Global_Hardness_ev 3.7995

PM7_Global_Softness_ev 0.26319252533228055

PM7_Chemical_Potential_ev -4.2235

PM7_Electronigativity_ev 4.2235

PM7_Back_Donation_Energy_ev -0.949875

PM7_Electrophilicity_ev 2.347407849717068

OPENEYE_Name 1-[(3-chlorophenyl)methyl]-4-(1-piperidyl)pyrrolo[3,2-c]quinoline

SMILES c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)N5CCCCC5

Canonical_SMILES Clc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCCCC1

InChI 1/C23H22ClN3/c24-18-8-6-7-17(15-18)16-27-14-11-20-22(27)19-9-2-3-10-21(19)25-23(20)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13,16H2

InChI_3D 1S/C23H22ClN3/c24-18-8-6-7-17(15-18)16-27-14-11-20-22(27)19-9-2-3-10-21(19)25-23(20)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13,16H2

AuxInfo 1/0/N:18,1,2,19,20,3,5,7,4,6,8,21,22,10,9,23,13,16,11,12,14,15,17,27,24,26,25/E:(4,5)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s18;s18;s19;s20;s13;s14d17;s10s15s23;s17s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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;6.0824,-1.5021,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.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;6.5748,-1.4156,0;6.254,-1.9718,0;5.5402,-2.3872,0;4.8971,-2.3884,0;6.2563,-.0324,0;6.5772,-.5897,0;4.1773,-1.9729,0;3.8545,-1.4179,0;4.8942,.3844,0;5.5363,.3827,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5192912

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.sdf

Formula	C₂₃H₂₂ClN₃
MW	375.9
InChIKey	YFWWOSJDDOKKHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.98
logP	5.9465
PSA	21.06
MR	117.447
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.55321
PM7_Total_Energy_ev	-3946.4914
PM7_Electronic_Energy_ev	-33965.15639
PM7_Dipole_Debye	4.53064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.023
PM7_LUMO_Energy_ev	-0.424
PM7_COSMO_Area_square_ang	381.53
PM7_COSMO_Volue_cubic_ang	448.25
PM7_Electron_Affinity_ev	0.424
PM7_Ionization_Energy_ev	8.023
PM7_Energy_Gap_ev	7.599
PM7_Global_Hardness_ev	3.7995
PM7_Global_Softness_ev	0.26319252533228055
PM7_Chemical_Potential_ev	-4.2235
PM7_Electronigativity_ev	4.2235
PM7_Back_Donation_Energy_ev	-0.949875
PM7_Electrophilicity_ev	2.347407849717068
OPENEYE_Name	1-[(3-chlorophenyl)methyl]-4-(1-piperidyl)pyrrolo[3,2-c]quinoline
SMILES	c1ccc2c(c1)c3c(ccn3Cc4cccc(c4)Cl)c(n2)N5CCCCC5
Canonical_SMILES	Clc1cccc(c1)Cn1ccc2c1c1ccccc1nc2N1CCCCC1
InChI	1/C23H22ClN3/c24-18-8-6-7-17(15-18)16-27-14-11-20-22(27)19-9-2-3-10-21(19)25-23(20)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13,16H2
InChI_3D	1S/C23H22ClN3/c24-18-8-6-7-17(15-18)16-27-14-11-20-22(27)19-9-2-3-10-21(19)25-23(20)26-12-4-1-5-13-26/h2-3,6-11,14-15H,1,4-5,12-13,16H2
AuxInfo	1/0/N:18,1,2,19,20,3,5,7,4,6,8,21,22,10,9,23,13,16,11,12,14,15,17,27,24,26,25/E:(4,5)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s2;s3;;;d8;d4;s8;s5d9;d6s11;s11d12;d7s9;s12;;s18;s18;s19;s20;s13;s14d17;s10s15s23;s17s21s22;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/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;6.0824,-1.5021,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.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;6.5748,-1.4156,0;6.254,-1.9718,0;5.5402,-2.3872,0;4.8971,-2.3884,0;6.2563,-.0324,0;6.5772,-.5897,0;4.1773,-1.9729,0;3.8545,-1.4179,0;4.8942,.3844,0;5.5363,.3827,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5192912
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192912.sdf