CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102651_t0 (2790)

Formula C₁₈H₁₆N₄

MW 288.35

InChIKey ALVAPOXOHZKAAJ-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.3572

PSA 53.6

MR 89.9944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.88186

PM7_Total_Energy_ev -3169.36961

PM7_Electronic_Energy_ev -23681.59744

PM7_Dipole_Debye 8.57682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.015

PM7_LUMO_Energy_ev -0.657

PM7_COSMO_Area_square_ang 313.25

PM7_COSMO_Volue_cubic_ang 348.75

PM7_Electron_Affinity_ev 0.657

PM7_Ionization_Energy_ev 8.015

PM7_Energy_Gap_ev 7.358

PM7_Global_Hardness_ev 3.679

PM7_Global_Softness_ev 0.2718129926610492

PM7_Chemical_Potential_ev -4.336

PM7_Electronigativity_ev 4.336

PM7_Back_Donation_Energy_ev -0.91975

PM7_Electrophilicity_ev 2.5551639032345745

OPENEYE_Name ~{N}-[(1~{R})-1-phenylethyl]-3~{H}-pyrimido[5,4-b]indol-4-amine

SMILES c1ccc(cc1)C(C)Nc2c-3nc4ccccc4c3nc[nH]2

Canonical_SMILES C[C@H](c1ccccc1)Nc1[nH]cnc2c1nc1c2cccc1

InChI 1/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,21H,1H3,(H,19,20)/f/h20H

InChI_3D 1S/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,21H,1H3,(H,19,20)/t12-/m1/s1

AuxInfo 1/1/N:17,1,2,3,7,8,4,5,9,10,11,18,6,12,16,13,14,15,19,21,22,20/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;s9;d12;s13;d14;s10s12;;s6s17;d11s13;s14d16;s11s15;s15s18;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;s17;s17;s18;s21;s22;/rC:-1.361,5.2391,0;-2.3373,5.4558,0;-1.0551,4.287,0;-3.0144,4.713,0;-1.7322,3.5441,0;-2.7154,3.7534,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6333,3.1337,0;-3.8943,2.4601,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-1.0242,5.6086,0;-2.4882,5.9325,0;-.5665,4.1808,0;-3.5026,4.8214,0;-1.5792,3.0681,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-4.2965,3.5033,0;-4.9702,2.7642,0;-5.0028,3.4706,0;-3.5248,2.1232,0;-5.4318,.1328,0;-5.0564,1.828,0;

Duplicates CHEMBL102651_t0;CHEMBL103864_t0;CHEMBL2093928_m2_t0;CHEMBL2094036_m2_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.sdf

Formula	C₁₈H₁₆N₄
MW	288.35
InChIKey	ALVAPOXOHZKAAJ-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.3572
PSA	53.6
MR	89.9944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.88186
PM7_Total_Energy_ev	-3169.36961
PM7_Electronic_Energy_ev	-23681.59744
PM7_Dipole_Debye	8.57682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.015
PM7_LUMO_Energy_ev	-0.657
PM7_COSMO_Area_square_ang	313.25
PM7_COSMO_Volue_cubic_ang	348.75
PM7_Electron_Affinity_ev	0.657
PM7_Ionization_Energy_ev	8.015
PM7_Energy_Gap_ev	7.358
PM7_Global_Hardness_ev	3.679
PM7_Global_Softness_ev	0.2718129926610492
PM7_Chemical_Potential_ev	-4.336
PM7_Electronigativity_ev	4.336
PM7_Back_Donation_Energy_ev	-0.91975
PM7_Electrophilicity_ev	2.5551639032345745
OPENEYE_Name	~{N}-[(1~{R})-1-phenylethyl]-3~{H}-pyrimido[5,4-b]indol-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c-3nc4ccccc4c3nc[nH]2
Canonical_SMILES	C[C@H](c1ccccc1)Nc1[nH]cnc2c1nc1c2cccc1
InChI	1/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,21H,1H3,(H,19,20)/f/h20H
InChI_3D	1S/C18H16N4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17/h2-12,21H,1H3,(H,19,20)/t12-/m1/s1
AuxInfo	1/1/N:17,1,2,3,7,8,4,5,9,10,11,18,6,12,16,13,14,15,19,21,22,20/E:(3,4)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;d8;;s9;d12;s13;d14;s10s12;;s6s17;d11s13;s14d16;s11s15;s15s18;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;s17;s17;s18;s21;s22;/rC:-1.361,5.2391,0;-2.3373,5.4558,0;-1.0551,4.287,0;-3.0144,4.713,0;-1.7322,3.5441,0;-2.7154,3.7534,0;-.3205,-.9605,0;;-1.3124,-1.1604,0;-.6715,.7607,0;-4.6369,-.9329,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-3.2868,.5554,0;-4.2648,.7681,0;-1.6599,.5538,0;-4.6333,3.1337,0;-3.8943,2.4601,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-1.0242,5.6086,0;-2.4882,5.9325,0;-.5665,4.1808,0;-3.5026,4.8214,0;-1.5792,3.0681,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-4.2965,3.5033,0;-4.9702,2.7642,0;-5.0028,3.4706,0;-3.5248,2.1232,0;-5.4318,.1328,0;-5.0564,1.828,0;
Duplicates	CHEMBL102651_t0;CHEMBL103864_t0;CHEMBL2093928_m2_t0;CHEMBL2094036_m2_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t0.sdf