CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189255 (2531313)

Formula C₂₄H₂₅N₃O

MW 371.48

InChIKey WTRQUFYNVIDZPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.75

logP 4.918

PSA 30.29

MR 118.329

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.43003

PM7_Total_Energy_ev -4137.7658

PM7_Electronic_Energy_ev -36061.56408

PM7_Dipole_Debye 2.89663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.052

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 392.05

PM7_COSMO_Volue_cubic_ang 460.04

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.052

PM7_Energy_Gap_ev 7.731

PM7_Global_Hardness_ev 3.8655

PM7_Global_Softness_ev 0.2586987453110852

PM7_Chemical_Potential_ev -4.1865

PM7_Electronigativity_ev 4.1865

PM7_Back_Donation_Energy_ev -0.966375

PM7_Electrophilicity_ev 2.2670782887077996

OPENEYE_Name 1-benzyl-4-(4-methoxy-1-piperidyl)pyrrolo[3,2-c]quinoline

SMILES c1ccc(cc1)Cn2ccc3c2c4ccccc4nc3N5CCC(CC5)OC

Canonical_SMILES COC1CCN(CC1)c1nc2ccccc2c2c1ccn2Cc1ccccc1

InChI 1/C24H25N3O/c1-28-19-11-14-26(15-12-19)24-21-13-16-27(17-18-7-3-2-4-8-18)23(21)20-9-5-6-10-22(20)25-24/h2-10,13,16,19H,11-12,14-15,17H2,1H3

InChI_3D 1S/C24H25N3O/c1-28-19-11-14-26(15-12-19)24-21-13-16-27(17-18-7-3-2-4-8-18)23(21)20-9-5-6-10-22(20)25-24/h2-10,13,16,19H,11-12,14-15,17H2,1H3

AuxInfo 1/0/N:23,1,3,4,2,5,7,8,6,9,18,19,10,20,21,11,24,14,22,12,13,15,16,17,25,27,26,28/E:(3,4)(7,8)(11,12)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;s10;d7s8;d9s12;s12d13;s13;;;s18;s19;s18s19;;s14;s15d17;s11s16s24;s17s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;/rC:.14,5.4864,0;0,1.0056,0;1.1183,5.6941,0;-.1748,4.5372,0;;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;4.224,1.6775,0;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;3.4748,.0022,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;6.0824,-1.5021,0;8.7909,-1.0263,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.806,-1.1993,0;-.1934,5.8591,0;-.4337,1.2543,0;1.2736,6.1693,0;-.6643,4.4356,0;-.4327,-.2506,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;4.7127,1.5719,0;4.0684,3.0321,0;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;6.254,-1.9718,0;8.7044,-.5339,0;8.8774,-1.5188,0;9.2834,-.9398,0;2.5199,3.5763,0;1.7746,2.9095,0;

Duplicates CHEMBL5189255

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.sdf

Formula	C₂₄H₂₅N₃O
MW	371.48
InChIKey	WTRQUFYNVIDZPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.75
logP	4.918
PSA	30.29
MR	118.329
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.43003
PM7_Total_Energy_ev	-4137.7658
PM7_Electronic_Energy_ev	-36061.56408
PM7_Dipole_Debye	2.89663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.052
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	392.05
PM7_COSMO_Volue_cubic_ang	460.04
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.052
PM7_Energy_Gap_ev	7.731
PM7_Global_Hardness_ev	3.8655
PM7_Global_Softness_ev	0.2586987453110852
PM7_Chemical_Potential_ev	-4.1865
PM7_Electronigativity_ev	4.1865
PM7_Back_Donation_Energy_ev	-0.966375
PM7_Electrophilicity_ev	2.2670782887077996
OPENEYE_Name	1-benzyl-4-(4-methoxy-1-piperidyl)pyrrolo[3,2-c]quinoline
SMILES	c1ccc(cc1)Cn2ccc3c2c4ccccc4nc3N5CCC(CC5)OC
Canonical_SMILES	COC1CCN(CC1)c1nc2ccccc2c2c1ccn2Cc1ccccc1
InChI	1/C24H25N3O/c1-28-19-11-14-26(15-12-19)24-21-13-16-27(17-18-7-3-2-4-8-18)23(21)20-9-5-6-10-22(20)25-24/h2-10,13,16,19H,11-12,14-15,17H2,1H3
InChI_3D	1S/C24H25N3O/c1-28-19-11-14-26(15-12-19)24-21-13-16-27(17-18-7-3-2-4-8-18)23(21)20-9-5-6-10-22(20)25-24/h2-10,13,16,19H,11-12,14-15,17H2,1H3
AuxInfo	1/0/N:23,1,3,4,2,5,7,8,6,9,18,19,10,20,21,11,24,14,22,12,13,15,16,17,25,27,26,28/E:(3,4)(7,8)(11,12)(14,15)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d10;d6;s10;d7s8;d9s12;s12d13;s13;;;s18;s19;s18s19;;s14;s15d17;s11s16s24;s17s20s21;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;/rC:.14,5.4864,0;0,1.0056,0;1.1183,5.6941,0;-.1748,4.5372,0;;.8679,1.5134,0;1.7885,4.9449,0;.4954,3.7881,0;.8679,-.4978,0;4.224,1.6775,0;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;3.4748,.0022,0;5.218,-2.0049,0;6.085,-.5021,0;4.3473,-1.5026,0;5.2143,.0002,0;6.0824,-1.5021,0;8.7909,-1.0263,0;2.1472,3.2429,0;2.6038,-.4989,0;2.814,2.4976,0;4.341,-.4975,0;7.806,-1.1993,0;-.1934,5.8591,0;-.4337,1.2543,0;1.2736,6.1693,0;-.6643,4.4356,0;-.4327,-.2506,0;.8679,2.0134,0;2.2776,5.0488,0;.338,3.3135,0;.8677,-.9978,0;4.7127,1.5719,0;4.0684,3.0321,0;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;6.254,-1.9718,0;8.7044,-.5339,0;8.8774,-1.5188,0;9.2834,-.9398,0;2.5199,3.5763,0;1.7746,2.9095,0;
Duplicates	CHEMBL5189255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189255.sdf