CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190680 (2532925)

Formula C₁₆H₁₈N₆O

MW 310.36

InChIKey NKRWOBSVOLZANB-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.4385

PSA 98.72

MR 88.2601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.31419

PM7_Total_Energy_ev -3620.33307

PM7_Electronic_Energy_ev -27916.23255

PM7_Dipole_Debye 5.53864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.815

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 314.48

PM7_COSMO_Volue_cubic_ang 373.09

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.815

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.768

PM7_Electronigativity_ev 4.768

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.8087254756609834

OPENEYE_Name ~{N}-[3-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]propyl]acetamide

SMILES c1cc2c(cc1CCCNC(=O)C)n(cn2)c3ccnc(n3)N

Canonical_SMILES CC(=O)NCCCc1ccc2c(c1)n(cn2)c1ccnc(n1)N

InChI 1/C16H18N6O/c1-11(23)18-7-2-3-12-4-5-13-14(9-12)22(10-20-13)15-6-8-19-16(17)21-15/h4-6,8-10H,2-3,7H2,1H3,(H,18,23)(H2,17,19,21)/f/h18H,17H2

InChI_3D 1S/C16H18N6O/c1-11(23)18-7-2-3-12-4-5-13-14(9-12)22(10-20-13)15-6-8-19-16(17)21-15/h4-6,8-10H,2-3,7H2,1H3,(H,18,23)(H2,17,19,21)

AuxInfo 1/1/N:13,15,14,1,2,3,16,5,4,6,12,7,8,9,10,11,21,22,17,18,19,20,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;s12;s7;s14;s15;s5d11;d6s8;d10s11;s6s9s10;s11;s12s16;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-3.4728,3.9957,0;-4.3403,4.4932,0;-.8675,1.5033,0;-1.735,2.0008,0;-2.6024,2.4982,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.4699,2.9957,0;-2.6083,4.4982,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-4.0916,4.9269,0;-4.589,4.0594,0;-4.774,4.7419,0;-.6187,1.937,0;-1.1162,1.0695,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.3537,2.932,0;-2.8512,2.0645,0;5.4268,4.109,0;5.6044,3.2614,0;-3.9022,2.7444,0;

Duplicates CHEMBL5190680

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.sdf

Formula	C₁₆H₁₈N₆O
MW	310.36
InChIKey	NKRWOBSVOLZANB-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.4385
PSA	98.72
MR	88.2601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.31419
PM7_Total_Energy_ev	-3620.33307
PM7_Electronic_Energy_ev	-27916.23255
PM7_Dipole_Debye	5.53864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.815
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	314.48
PM7_COSMO_Volue_cubic_ang	373.09
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.815
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.768
PM7_Electronigativity_ev	4.768
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.8087254756609834
OPENEYE_Name	~{N}-[3-[3-(2-aminopyrimidin-4-yl)benzimidazol-5-yl]propyl]acetamide
SMILES	c1cc2c(cc1CCCNC(=O)C)n(cn2)c3ccnc(n3)N
Canonical_SMILES	CC(=O)NCCCc1ccc2c(c1)n(cn2)c1ccnc(n1)N
InChI	1/C16H18N6O/c1-11(23)18-7-2-3-12-4-5-13-14(9-12)22(10-20-13)15-6-8-19-16(17)21-15/h4-6,8-10H,2-3,7H2,1H3,(H,18,23)(H2,17,19,21)/f/h18H,17H2
InChI_3D	1S/C16H18N6O/c1-11(23)18-7-2-3-12-4-5-13-14(9-12)22(10-20-13)15-6-8-19-16(17)21-15/h4-6,8-10H,2-3,7H2,1H3,(H,18,23)(H2,17,19,21)
AuxInfo	1/1/N:13,15,14,1,2,3,16,5,4,6,12,7,8,9,10,11,21,22,17,18,19,20,23/F:m/rA:41nCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s1d4;s2;s4d8;s3;;;s12;s7;s14;s15;s5d11;d6s8;d10s11;s6s9s10;s11;s12s16;d12;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s14;s15;s15;s16;s16;s21;s21;s22;/rC:;.868,-.4979,0;2.3317,3.0092,0;.868,1.5137,0;2.6423,3.9651,0;3.2858,.5022,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;3.0028,2.2678,0;4.2922,3.4289,0;-3.4728,3.9957,0;-4.3403,4.4932,0;-.8675,1.5033,0;-1.735,2.0008,0;-2.6024,2.4982,0;3.6241,4.1796,0;2.6938,-.3126,0;3.9816,2.473,0;2.6938,1.3168,0;5.2709,3.634,0;-3.4699,2.9957,0;-2.6083,4.4982,0;-.4327,-.2506,0;.8677,-.9979,0;1.8428,2.9045,0;.868,2.0137,0;2.3067,4.3357,0;3.7858,.5022,0;-4.0916,4.9269,0;-4.589,4.0594,0;-4.774,4.7419,0;-.6187,1.937,0;-1.1162,1.0695,0;-1.4862,2.4345,0;-1.9837,1.567,0;-2.3537,2.932,0;-2.8512,2.0645,0;5.4268,4.109,0;5.6044,3.2614,0;-3.9022,2.7444,0;
Duplicates	CHEMBL5190680
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190680.sdf