CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102651_t1 (2791)

Formula C₁₈H₁₆N₄

MW 288.35

InChIKey LITMWRKODNTXFW-PKSOQXRJNA-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 4.15

logP 4.3572

PSA 53.6

MR 89.9944

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.67322

PM7_Total_Energy_ev -3170.50042

PM7_Electronic_Energy_ev -23384.52001

PM7_Dipole_Debye 5.69464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.26

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 317.33

PM7_COSMO_Volue_cubic_ang 349.55

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.26

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -4.417

PM7_Electronigativity_ev 4.417

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 2.5383670309653916

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

SMILES c1ccc(cc1)C(C)Nc2c3c(c4ccccc4[nH]3)ncn2

Canonical_SMILES C[C@H](c1ccccc1)Nc1ncnc2c1[nH]c1c2cccc1

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/h2-12,22H,1H3,(H,19,20,21)/f/h21H

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/h2-12,22H,1H3,(H,19,20,21)/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;;d7;s7;s8;;d9;s12;d13;s14;d10s12;;s6s17;d11s13;s14s16;s11d15;s15s18;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;s17;s17;s18;s20;s22;/rC:-4.7404,5.6083,0;-3.9994,4.9368,0;-5.6943,5.3079,0;-4.2145,3.9548,0;-5.9093,4.326,0;-5.1705,3.6444,0;-.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;-5.7587,.9581,0;-5.5448,1.9349,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6335,6.0967,0;-3.5232,5.089,0;-6.0633,5.6453,0;-3.844,3.6191,0;-6.3862,4.1758,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-6.2472,1.065,0;-5.2703,.8511,0;-5.8657,.4697,0;-6.0333,2.0419,0;-2.4775,1.6478,0;-4.2311,2.0905,0;

Duplicates CHEMBL102651_t1;CHEMBL103864_t1;CHEMBL2093928_m2_t1;CHEMBL2094036_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.sdf

Formula	C₁₈H₁₆N₄
MW	288.35
InChIKey	LITMWRKODNTXFW-PKSOQXRJNA-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	4.15
logP	4.3572
PSA	53.6
MR	89.9944
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.67322
PM7_Total_Energy_ev	-3170.50042
PM7_Electronic_Energy_ev	-23384.52001
PM7_Dipole_Debye	5.69464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.26
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	317.33
PM7_COSMO_Volue_cubic_ang	349.55
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.26
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-4.417
PM7_Electronigativity_ev	4.417
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	2.5383670309653916
OPENEYE_Name	~{N}-[(1~{R})-1-phenylethyl]-5~{H}-pyrimido[5,4-b]indol-4-amine
SMILES	c1ccc(cc1)C(C)Nc2c3c(c4ccccc4[nH]3)ncn2
Canonical_SMILES	C[C@H](c1ccccc1)Nc1ncnc2c1[nH]c1c2cccc1
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/h2-12,22H,1H3,(H,19,20,21)/f/h21H
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/h2-12,22H,1H3,(H,19,20,21)/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;;d7;s7;s8;;d9;s12;d13;s14;d10s12;;s6s17;d11s13;s14s16;s11d15;s15s18;s1;s2;s3;s4;s5;s7;s8;s9;s10;s11;s17;s17;s17;s18;s20;s22;/rC:-4.7404,5.6083,0;-3.9994,4.9368,0;-5.6943,5.3079,0;-4.2145,3.9548,0;-5.9093,4.326,0;-5.1705,3.6444,0;-.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;-5.7587,.9581,0;-5.5448,1.9349,0;-3.6518,-1.1492,0;-2.4768,1.1478,0;-4.9434,.0258,0;-4.568,1.721,0;-4.6335,6.0967,0;-3.5232,5.089,0;-6.0633,5.6453,0;-3.844,3.6191,0;-6.3862,4.1758,0;.0106,-1.3351,0;.49,.0996,0;-1.4713,-1.6345,0;-.5139,1.2352,0;-4.9736,-1.3026,0;-6.2472,1.065,0;-5.2703,.8511,0;-5.8657,.4697,0;-6.0333,2.0419,0;-2.4775,1.6478,0;-4.2311,2.0905,0;
Duplicates	CHEMBL102651_t1;CHEMBL103864_t1;CHEMBL2093928_m2_t1;CHEMBL2094036_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102651_t1.sdf