CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07855_p0_t1 (7351)

Formula C₁₈H₁₆N₅

MW 302.36

InChIKey CWHMAWBXRCDOEB-AJMQTTJJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.3512

PSA 82.1

MR 90.5378

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 287.25843

PM7_Total_Energy_ev -3349.12157

PM7_Electronic_Energy_ev -24828.91132

PM7_Dipole_Debye 20.41319

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.14

PM7_LUMO_Energy_ev -4.285

PM7_COSMO_Area_square_ang 323.66

PM7_COSMO_Volue_cubic_ang 358.97

PM7_Electron_Affinity_ev 4.285

PM7_Ionization_Energy_ev 12.14

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -8.2125

PM7_Electronigativity_ev 8.2125

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 8.586270687460216

OPENEYE_Name [(~{S})-phenyl-[4-(7~{H}-purin-6-yl)phenyl]methyl]ammonium

SMILES c1ccc(cc1)C(c2ccc(cc2)c3c4c(ncn3)nc[nH]4)[NH3+]

Canonical_SMILES [NH3+][C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1[nH]cn2

InChI 1/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/p+1/fC18H16N5/h19,21H/q+1

InChI_3D 1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/p+1/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,10,11,13,14,12,18,16,15,17,23,19,22,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;;s12d15;s15;s13s14;d10s16;s10d17;d11s17;s11s15;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s22;s23;s23;s23;/rC:0,8.5208,0;.8675,8.0233,0;-.8675,8.0233,0;-.8675,1.4975,0;.8675,1.4975,0;.8675,7.0181,0;-.8675,7.0181,0;-.8675,2.5027,0;.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,6.5104,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;1,4.7604,0;0,9.0208,0;1.3002,8.2739,0;-1.3001,8.2739,0;-1.3001,1.2469,0;1.3002,1.2469,0;1.3012,6.7694,0;-1.3012,6.7694,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.5,4.7604,0;1.9803,.2786,0;1,5.2604,0;1,4.2604,0;1.5,4.7604,0;

Duplicates DB07855_p0_t1;DB07855_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.sdf

Formula	C₁₈H₁₆N₅
MW	302.36
InChIKey	CWHMAWBXRCDOEB-AJMQTTJJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.3512
PSA	82.1
MR	90.5378
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	287.25843
PM7_Total_Energy_ev	-3349.12157
PM7_Electronic_Energy_ev	-24828.91132
PM7_Dipole_Debye	20.41319
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.14
PM7_LUMO_Energy_ev	-4.285
PM7_COSMO_Area_square_ang	323.66
PM7_COSMO_Volue_cubic_ang	358.97
PM7_Electron_Affinity_ev	4.285
PM7_Ionization_Energy_ev	12.14
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-8.2125
PM7_Electronigativity_ev	8.2125
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	8.586270687460216
OPENEYE_Name	[(~{S})-phenyl-[4-(7~{H}-purin-6-yl)phenyl]methyl]ammonium
SMILES	c1ccc(cc1)C(c2ccc(cc2)c3c4c(ncn3)nc[nH]4)[NH3+]
Canonical_SMILES	[NH3+][C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1[nH]cn2
InChI	1/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/p+1/fC18H16N5/h19,21H/q+1
InChI_3D	1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/p+1/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,10,11,13,14,12,18,16,15,17,23,19,22,20,21/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:39cCCCCCCCCCCCCCCCCCCNNNNN+HHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;;s12d15;s15;s13s14;d10s16;s10d17;d11s17;s11s15;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s22;s23;s23;s23;/rC:0,8.5208,0;.8675,8.0233,0;-.8675,8.0233,0;-.8675,1.4975,0;.8675,1.4975,0;.8675,7.0181,0;-.8675,7.0181,0;-.8675,2.5027,0;.8675,2.5027,0;-.868,-1.5137,0;2.4178,-1.0115,0;0,1,0;0,6.5104,0;0,3.0104,0;.868,-.5079,0;;.868,-1.515,0;0,4.7604,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-1.8263,0;1.8258,-.1969,0;1,4.7604,0;0,9.0208,0;1.3002,8.2739,0;-1.3001,8.2739,0;-1.3001,1.2469,0;1.3002,1.2469,0;1.3012,6.7694,0;-1.3012,6.7694,0;-1.3012,2.7514,0;1.3012,2.7514,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-.5,4.7604,0;1.9803,.2786,0;1,5.2604,0;1,4.2604,0;1.5,4.7604,0;
Duplicates	DB07855_p0_t1;DB07855_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t1.sdf