CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03808_s0_p0 (4097)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey OQLKNTOKMBVBKV-UBDFAHDSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 8

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 2.14

logP 4.873

PSA 118.2

MR 105.51

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.86994

PM7_Total_Energy_ev -4141.77855

PM7_Electronic_Energy_ev -29659.3027

PM7_Dipole_Debye 3.51196

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.181

PM7_LUMO_Energy_ev -0.293

PM7_COSMO_Area_square_ang 422.15

PM7_COSMO_Volue_cubic_ang 446.92

PM7_Electron_Affinity_ev 0.293

PM7_Ionization_Energy_ev 9.181

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -4.737

PM7_Electronigativity_ev 4.737

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 2.5246589783978397

OPENEYE_Name 4-[6-(4-carbamimidoylphenoxy)hexoxy]benzamidine

SMILES c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N

Canonical_SMILES NC(=N)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N

InChI 1/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2

InChI_3D 1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,12,13,14,21,23,22,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;s16;s17;s18;w13;w14;s13;s14;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-5.1947,9.0233,0;-6.9297,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,8.0181,0;-6.9297,8.0181,0;;-6.0622,9.5208,0;0,2.0104,0;-6.0622,7.5104,0;0,-1,0;-6.0622,10.5208,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-5.1962,6.0104,0;-.866,-1.5,0;-6.9282,11.0208,0;.866,-1.5,0;-5.1962,11.0208,0;0,3.0104,0;-6.0622,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.762,9.2739,0;-7.3623,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7609,7.7694,0;-7.3634,7.7694,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-.866,-2,0;-6.9282,11.5208,0;1.299,-1.25,0;.866,-2,0;-4.7631,10.7708,0;-5.1962,11.5208,0;

Duplicates DB03808_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	OQLKNTOKMBVBKV-UBDFAHDSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	8
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	2.14
logP	4.873
PSA	118.2
MR	105.51
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.86994
PM7_Total_Energy_ev	-4141.77855
PM7_Electronic_Energy_ev	-29659.3027
PM7_Dipole_Debye	3.51196
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.181
PM7_LUMO_Energy_ev	-0.293
PM7_COSMO_Area_square_ang	422.15
PM7_COSMO_Volue_cubic_ang	446.92
PM7_Electron_Affinity_ev	0.293
PM7_Ionization_Energy_ev	9.181
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-4.737
PM7_Electronigativity_ev	4.737
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	2.5246589783978397
OPENEYE_Name	4-[6-(4-carbamimidoylphenoxy)hexoxy]benzamidine
SMILES	c1cc(ccc1C(=N)N)OCCCCCCOc2ccc(cc2)C(=N)N
Canonical_SMILES	NC(=N)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N
InChI	1/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)/f/h21,23H,22,24H2
InChI_3D	1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,5,6,7,8,19,20,9,10,11,12,13,14,21,23,22,24,25,26/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22,23,24)(25,26)/gE:(1,2)/F:m/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,23)(22,24)(25,26)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;s10;;s15;s15;s16;s17;s18;w13;w14;s13;s14;s11s19;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;/rC:-.8675,.4975,0;.8675,.4975,0;-5.1947,9.0233,0;-6.9297,9.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,8.0181,0;-6.9297,8.0181,0;;-6.0622,9.5208,0;0,2.0104,0;-6.0622,7.5104,0;0,-1,0;-6.0622,10.5208,0;-2.5981,4.5104,0;-3.4641,5.0104,0;-1.7321,4.0104,0;-4.3301,5.5104,0;-.866,3.5104,0;-5.1962,6.0104,0;-.866,-1.5,0;-6.9282,11.0208,0;.866,-1.5,0;-5.1962,11.0208,0;0,3.0104,0;-6.0622,6.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-4.762,9.2739,0;-7.3623,9.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7609,7.7694,0;-7.3634,7.7694,0;-2.3481,4.9434,0;-2.8481,4.0774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-4.5801,5.0774,0;-4.0801,5.9434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.4462,5.5774,0;-4.9462,6.4434,0;-.866,-2,0;-6.9282,11.5208,0;1.299,-1.25,0;.866,-2,0;-4.7631,10.7708,0;-5.1962,11.5208,0;
Duplicates	DB03808_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03808_s0_p0.sdf