CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187297 (2529192)

Formula C₂₅H₁₆N₂

MW 344.41

InChIKey BOMLORXCCNGWFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 6

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.32

logP 6.4609

PSA 17.3

MR 113.146

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.57354

PM7_Total_Energy_ev -3657.12876

PM7_Electronic_Energy_ev -30859.74006

PM7_Dipole_Debye 3.81714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -0.908

PM7_COSMO_Area_square_ang 349.64

PM7_COSMO_Volue_cubic_ang 408.43

PM7_Electron_Affinity_ev 0.908

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 7.404

PM7_Global_Hardness_ev 3.702

PM7_Global_Softness_ev 0.2701242571582928

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -0.9255

PM7_Electrophilicity_ev 2.870353862776877

OPENEYE_Name 6-(1-naphthyl)indolizino[3,2-c]quinoline

SMILES c1ccc2c(c1)cccc2c3c4c(cc5n4cccc5)c6ccccc6n3

Canonical_SMILES c1ccc2c(c1)c(ccc2)c1nc2ccccc2c2c1n1ccccc1c2

InChI 1/C25H16N2/c1-2-11-19-17(8-1)9-7-13-21(19)24-25-22(16-18-10-5-6-15-27(18)25)20-12-3-4-14-23(20)26-24/h1-16H

InChI_3D 1S/C25H16N2/c1-2-11-19-17(8-1)9-7-13-21(19)24-25-22(16-18-10-5-6-15-27(18)25)20-12-3-4-14-23(20)26-24/h1-16H

AuxInfo 1/0/N:1,2,3,4,23,24,5,6,9,22,7,8,10,11,25,12,13,21,14,15,17,16,18,20,19,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;s12s15;d10s14;d11s15;d16;s17s19;d12;s21;d22;s23;d24;s18d20;s19s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s25;/rC:.869,-5.5419,0;.8671,-4.5362,0;-.8777,.4982,0;;-2.6058,-5.5461,0;.002,-6.0413,0;-.0017,-4.03,0;-1.7411,-.0096,0;-1.7339,-6.0456,0;-2.6064,-4.5404,0;.0037,-1.0053,0;-3.489,-1.0017,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7342,-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;-.8564,-2.5285,0;-4.3605,-2.5303,0;1.3021,-5.7917,0;1.3004,-4.2866,0;-.8815,.9982,0;.4316,.2524,0;-3.0383,-5.797,0;.0031,-6.5413,0;-.0026,-3.53,0;-2.1758,.2374,0;-1.7329,-6.5456,0;-3.0398,-4.2911,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;

Duplicates CHEMBL5187297

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.sdf

Formula	C₂₅H₁₆N₂
MW	344.41
InChIKey	BOMLORXCCNGWFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	6
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.32
logP	6.4609
PSA	17.3
MR	113.146
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.57354
PM7_Total_Energy_ev	-3657.12876
PM7_Electronic_Energy_ev	-30859.74006
PM7_Dipole_Debye	3.81714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-0.908
PM7_COSMO_Area_square_ang	349.64
PM7_COSMO_Volue_cubic_ang	408.43
PM7_Electron_Affinity_ev	0.908
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	7.404
PM7_Global_Hardness_ev	3.702
PM7_Global_Softness_ev	0.2701242571582928
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-0.9255
PM7_Electrophilicity_ev	2.870353862776877
OPENEYE_Name	6-(1-naphthyl)indolizino[3,2-c]quinoline
SMILES	c1ccc2c(c1)cccc2c3c4c(cc5n4cccc5)c6ccccc6n3
Canonical_SMILES	c1ccc2c(c1)c(ccc2)c1nc2ccccc2c2c1n1ccccc1c2
InChI	1/C25H16N2/c1-2-11-19-17(8-1)9-7-13-21(19)24-25-22(16-18-10-5-6-15-27(18)25)20-12-3-4-14-23(20)26-24/h1-16H
InChI_3D	1S/C25H16N2/c1-2-11-19-17(8-1)9-7-13-21(19)24-25-22(16-18-10-5-6-15-27(18)25)20-12-3-4-14-23(20)26-24/h1-16H
AuxInfo	1/0/N:1,2,3,4,23,24,5,6,9,22,7,8,10,11,25,12,13,21,14,15,17,16,18,20,19,26,27/rA:43nCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;;d6s9;d7s13;d8;s12s15;d10s14;d11s15;d16;s17s19;d12;s21;d22;s23;d24;s18d20;s19s21s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s23;s24;s25;/rC:.869,-5.5419,0;.8671,-4.5362,0;-.8777,.4982,0;;-2.6058,-5.5461,0;.002,-6.0413,0;-.0017,-4.03,0;-1.7411,-.0096,0;-1.7339,-6.0456,0;-2.6064,-4.5404,0;.0037,-1.0053,0;-3.489,-1.0017,0;-.8681,-5.5451,0;-.8687,-4.5394,0;-1.7353,-1.0096,0;-2.6075,-1.5147,0;-1.735,-4.0343,0;-.8632,-1.5101,0;-2.6094,-2.5281,0;-1.7342,-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;-.8564,-2.5285,0;-4.3605,-2.5303,0;1.3021,-5.7917,0;1.3004,-4.2866,0;-.8815,.9982,0;.4316,.2524,0;-3.0383,-5.797,0;.0031,-6.5413,0;-.0026,-3.53,0;-2.1758,.2374,0;-1.7329,-6.5456,0;-3.0398,-4.2911,0;.4376,-1.2537,0;-3.4911,-.5017,0;-5.231,-.5097,0;-6.5433,-1.2643,0;-6.5411,-2.7827,0;-5.2325,-3.5344,0;
Duplicates	CHEMBL5187297
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187297.sdf