CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185747 (2527546)

Formula C₂₃H₁₉N₃

MW 337.42

InChIKey KBMRTYYSRNFCPC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 2

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 5.38

logP 5.3737

PSA 20.54

MR 109.847

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.98986

PM7_Total_Energy_ev -3638.28431

PM7_Electronic_Energy_ev -29959.26148

PM7_Dipole_Debye 5.70008

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.995

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 359.45

PM7_COSMO_Volue_cubic_ang 406.21

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 7.995

PM7_Energy_Gap_ev 7.336

PM7_Global_Hardness_ev 3.668

PM7_Global_Softness_ev 0.27262813522355506

PM7_Chemical_Potential_ev -4.327

PM7_Electronigativity_ev 4.327

PM7_Back_Donation_Energy_ev -0.917

PM7_Electrophilicity_ev 2.5521986095965103

OPENEYE_Name 4-indolizino[3,2-c]quinolin-6-yl-~{N},~{N}-dimethyl-aniline

SMILES c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(cc5)N(C)C

Canonical_SMILES CN(c1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2)C

InChI 1/C23H19N3/c1-25(2)17-12-10-16(11-13-17)22-23-20(15-18-7-5-6-14-26(18)23)19-8-3-4-9-21(19)24-22/h3-15H,1-2H3

InChI_3D 1S/C23H19N3/c1-25(2)17-12-10-16(11-13-17)22-23-20(15-18-7-5-6-14-26(18)23)19-8-3-4-9-21(19)24-22/h3-15H,1-2H3

AuxInfo 1/0/N:22,23,1,2,19,20,18,3,6,4,5,7,8,21,9,12,15,17,10,11,13,16,14,24,26,25/E:(1,2)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s9s10;s4d5;d6s10;d11;s7d8;s12s14;d9;s17;d18;s19;d20;;;s13d16;s14s17s21;s15s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7366,-6.0447,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-2.6045,-8.294,0;-.8725,-8.2954,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;-1.1228,-8.7282,0;-.6221,-7.8626,0;-.4396,-8.5458,0;

Duplicates CHEMBL5185747

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.sdf

Formula	C₂₃H₁₉N₃
MW	337.42
InChIKey	KBMRTYYSRNFCPC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	2
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	5.38
logP	5.3737
PSA	20.54
MR	109.847
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.98986
PM7_Total_Energy_ev	-3638.28431
PM7_Electronic_Energy_ev	-29959.26148
PM7_Dipole_Debye	5.70008
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.995
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	359.45
PM7_COSMO_Volue_cubic_ang	406.21
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	7.995
PM7_Energy_Gap_ev	7.336
PM7_Global_Hardness_ev	3.668
PM7_Global_Softness_ev	0.27262813522355506
PM7_Chemical_Potential_ev	-4.327
PM7_Electronigativity_ev	4.327
PM7_Back_Donation_Energy_ev	-0.917
PM7_Electrophilicity_ev	2.5521986095965103
OPENEYE_Name	4-indolizino[3,2-c]quinolin-6-yl-~{N},~{N}-dimethyl-aniline
SMILES	c1ccc2c(c1)c3cc4ccccn4c3c(n2)c5ccc(cc5)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)c1nc2ccccc2c2c1n1ccccc1c2)C
InChI	1/C23H19N3/c1-25(2)17-12-10-16(11-13-17)22-23-20(15-18-7-5-6-14-26(18)23)19-8-3-4-9-21(19)24-22/h3-15H,1-2H3
InChI_3D	1S/C23H19N3/c1-25(2)17-12-10-16(11-13-17)22-23-20(15-18-7-5-6-14-26(18)23)19-8-3-4-9-21(19)24-22/h3-15H,1-2H3
AuxInfo	1/0/N:22,23,1,2,19,20,18,3,6,4,5,7,8,21,9,12,15,17,10,11,13,16,14,24,26,25/E:(1,2)(10,11)(12,13)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;d3;s9s10;s4d5;d6s10;d11;s7d8;s12s14;d9;s17;d18;s19;d20;;;s13d16;s14s17s21;s15s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:-.8777,.4982,0;;-1.7411,-.0096,0;-.8679,-4.5325,0;-2.6029,-4.5311,0;.0037,-1.0053,0;-.8687,-5.5377,0;-2.6037,-5.5363,0;-3.489,-1.0017,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7366,-6.0447,0;-1.7342,-3.0343,0;-4.3573,-1.5169,0;-5.232,-1.0097,0;-6.1103,-1.5144,0;-6.1086,-2.5318,0;-5.2332,-3.0344,0;-2.6045,-8.294,0;-.8725,-8.2954,0;-.8564,-2.5285,0;-4.3605,-2.5303,0;-1.7381,-7.7947,0;-.8815,.9982,0;.4316,.2524,0;-2.1758,.2374,0;-.4351,-4.2822,0;-3.0354,-4.2801,0;.4376,-1.2537,0;-.4352,-5.7868,0;-3.0377,-5.7847,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;-2.8541,-7.8608,0;-2.3549,-8.7272,0;-3.0377,-8.5436,0;-1.1228,-8.7282,0;-.6221,-7.8626,0;-.4396,-8.5458,0;
Duplicates	CHEMBL5185747
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185747.sdf