CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13296_s0_p0 (11027)

Formula C₁₇H₂₀N₄O₂

MW 312.37

InChIKey WTFXJFJYEJZMFO-IZYRGTTRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 3.7027

PSA 118.2

MR 91.0892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.02688

PM7_Total_Energy_ev -3691.87109

PM7_Electronic_Energy_ev -26056.47279

PM7_Dipole_Debye 3.53485

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.179

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 357.99

PM7_COSMO_Volue_cubic_ang 380.9

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.179

PM7_Energy_Gap_ev 8.882

PM7_Global_Hardness_ev 4.441

PM7_Global_Softness_ev 0.22517451024544022

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.11025

PM7_Electrophilicity_ev 2.52743120918712

OPENEYE_Name 4-[3-(4-carbamimidoylphenoxy)propoxy]benzamidine

SMILES c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N

InChI 1/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)/f/h18,20H,19,21H2

InChI_3D 1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)

AuxInfo 1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)/gE:(1,2)/F:m/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,20)(19,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;w13;w14;s13;s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,9.0208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-.866,-1.5,0;-4.3301,9.5208,0;.866,-1.5,0;-2.5981,9.5208,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.866,-2,0;-4.3301,10.0208,0;1.299,-1.25,0;.866,-2,0;-2.1651,9.2708,0;-2.5981,10.0208,0;

Duplicates DB13296_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.sdf

Formula	C₁₇H₂₀N₄O₂
MW	312.37
InChIKey	WTFXJFJYEJZMFO-IZYRGTTRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	3.7027
PSA	118.2
MR	91.0892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.02688
PM7_Total_Energy_ev	-3691.87109
PM7_Electronic_Energy_ev	-26056.47279
PM7_Dipole_Debye	3.53485
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.179
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	357.99
PM7_COSMO_Volue_cubic_ang	380.9
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.179
PM7_Energy_Gap_ev	8.882
PM7_Global_Hardness_ev	4.441
PM7_Global_Softness_ev	0.22517451024544022
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.11025
PM7_Electrophilicity_ev	2.52743120918712
OPENEYE_Name	4-[3-(4-carbamimidoylphenoxy)propoxy]benzamidine
SMILES	c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N
InChI	1/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)/f/h18,20H,19,21H2
InChI_3D	1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
AuxInfo	1/1/N:15,1,2,3,4,5,6,7,8,16,17,9,10,11,12,13,14,18,20,19,21,22,23/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,19,20,21)(22,23)/gE:(1,2)/F:m/E:(2,3,4,5)(6,7,8,9)(10,11)(12,13)(14,15)(16,17)(18,20)(19,21)(22,23)/rA:43nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;w13;w14;s13;s14;s11s16;s12s17;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5966,7.5233,0;-4.3316,7.5233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5966,6.5181,0;-4.3316,6.5181,0;;-3.4641,8.0208,0;0,2.0104,0;-3.4641,6.0104,0;0,-1,0;-3.4641,9.0208,0;-1.7321,4.0104,0;-.866,3.5104,0;-2.5981,4.5104,0;-.866,-1.5,0;-4.3301,9.5208,0;.866,-1.5,0;-2.5981,9.5208,0;0,3.0104,0;-3.4641,5.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-2.164,7.7739,0;-4.7643,7.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1629,6.2694,0;-4.7654,6.2694,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-.866,-2,0;-4.3301,10.0208,0;1.299,-1.25,0;.866,-2,0;-2.1651,9.2708,0;-2.5981,10.0208,0;
Duplicates	DB13296_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13296_s0_p0.sdf