CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07855_p0_t0 (7350)

Formula C₁₈H₁₅N₅

MW 301.35

InChIKey CWHMAWBXRCDOEB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.7683

PSA 80.48

MR 89.2801

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.91398

PM7_Total_Energy_ev -3342.5034

PM7_Electronic_Energy_ev -24397.53099

PM7_Dipole_Debye 4.18085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.398

PM7_LUMO_Energy_ev -1.364

PM7_COSMO_Area_square_ang 320.32

PM7_COSMO_Volue_cubic_ang 354.68

PM7_Electron_Affinity_ev 1.364

PM7_Ionization_Energy_ev 9.398

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -5.381

PM7_Electronigativity_ev 5.381

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 3.604077794373911

OPENEYE_Name (~{S})-phenyl-[4-(9~{H}-purin-6-yl)phenyl]methanamine

SMILES c1ccc(cc1)C(c2ccc(cc2)c3c4c(ncn3)[nH]cn4)N

Canonical_SMILES N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1nc[nH]2

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)/f/h23H

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)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,8,9,4,5,10,11,13,14,12,18,16,15,17,23,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;;s12d15;s15;s13s14;d10s16;s10d17;d11s15;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s22;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,-.1969,0;1.8258,-1.8263,0;-1,4.7604,0;0,9.0208,0;-1.3001,8.2739,0;1.3002,8.2739,0;1.3001,1.2469,0;-1.3001,1.2469,0;-1.3012,6.7694,0;1.3013,6.7694,0;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,-2.3018,0;-1.25,5.1934,0;-1.25,4.3274,0;

Duplicates DB07855_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.sdf

Formula	C₁₈H₁₅N₅
MW	301.35
InChIKey	CWHMAWBXRCDOEB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.7683
PSA	80.48
MR	89.2801
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.91398
PM7_Total_Energy_ev	-3342.5034
PM7_Electronic_Energy_ev	-24397.53099
PM7_Dipole_Debye	4.18085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.398
PM7_LUMO_Energy_ev	-1.364
PM7_COSMO_Area_square_ang	320.32
PM7_COSMO_Volue_cubic_ang	354.68
PM7_Electron_Affinity_ev	1.364
PM7_Ionization_Energy_ev	9.398
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-5.381
PM7_Electronigativity_ev	5.381
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	3.604077794373911
OPENEYE_Name	(~{S})-phenyl-[4-(9~{H}-purin-6-yl)phenyl]methanamine
SMILES	c1ccc(cc1)C(c2ccc(cc2)c3c4c(ncn3)[nH]cn4)N
Canonical_SMILES	N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1nc[nH]2
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)/f/h23H
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)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,8,9,4,5,10,11,13,14,12,18,16,15,17,23,19,21,20,22/E:(2,3)(4,5)(6,7)(8,9)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d6s7;s8d9;;s12d15;s15;s13s14;d10s16;s10d17;d11s15;s11s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s22;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,-.1969,0;1.8258,-1.8263,0;-1,4.7604,0;0,9.0208,0;-1.3001,8.2739,0;1.3002,8.2739,0;1.3001,1.2469,0;-1.3001,1.2469,0;-1.3012,6.7694,0;1.3013,6.7694,0;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,-2.3018,0;-1.25,5.1934,0;-1.25,4.3274,0;
Duplicates	DB07855_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07855_p0_t0.sdf