CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12980_t0 (10746)

Formula C₁₉H₂₂ClN₅O

MW 371.87

InChIKey BOIPLTNGIAPDBY-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 4.80398

PSA 82.33

MR 103.47

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.1883

PM7_Total_Energy_ev -4122.34163

PM7_Electronic_Energy_ev -30509.47571

PM7_Dipole_Debye 3.94107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.152

PM7_LUMO_Energy_ev -0.454

PM7_COSMO_Area_square_ang 419.1

PM7_COSMO_Volue_cubic_ang 456.06

PM7_Electron_Affinity_ev 0.454

PM7_Ionization_Energy_ev 9.152

PM7_Energy_Gap_ev 8.698

PM7_Global_Hardness_ev 4.349

PM7_Global_Softness_ev 0.22993791676247413

PM7_Chemical_Potential_ev -4.803

PM7_Electronigativity_ev 4.803

PM7_Back_Donation_Energy_ev -1.08725

PM7_Electrophilicity_ev 2.652196941825707

OPENEYE_Name 1-[6-(4-chlorophenoxy)hexyl]-3-cyano-2-(4-pyridyl)guanidine

SMILES C(#N)NC(=Nc1ccncc1)NCCCCCCOc2ccc(cc2)Cl

Canonical_SMILES N#CN/C(=Nc1ccncc1)/NCCCCCCOc1ccc(cc1)Cl

InChI 1/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/f/h23-24H

InChI_3D 1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)

AuxInfo 1/1/N:14,15,16,17,4,5,2,3,6,7,18,8,9,19,1,12,10,11,13,26,20,21,24,23,22,25/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;t1;s8d9;s10w13;s1s13;s13s18;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:2.5981,-2.25,0;-6.9268,-6.7525,0;-6.0593,-5.25,0;-7.7973,-6.2499,0;-6.9298,-4.7474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.0622,-6.25,0;-7.8032,-5.2448,0;.866,-2.25,0;-1.7321,-4.75,0;-2.5981,-5.25,0;-.866,-4.25,0;-3.4641,-5.75,0;0,-3.75,0;-4.3301,-6.25,0;3.4641,-2.75,0;0,2.0104,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;-5.1962,-6.75,0;-8.6693,-4.7448,0;-6.926,-7.2525,0;-5.6259,-5.0006,0;-8.2296,-6.5012,0;-6.9283,-4.2474,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-4.317,0;-1.4821,-5.183,0;-2.3481,-5.683,0;-2.8481,-4.817,0;-1.116,-3.817,0;-.616,-4.683,0;-3.2141,-6.183,0;-3.7141,-5.317,0;-.25,-3.317,0;.25,-4.183,0;-4.0801,-6.683,0;-4.5801,-5.817,0;1.7321,-1.25,0;1.299,-3.5,0;

Duplicates DB12980_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.sdf

Formula	C₁₉H₂₂ClN₅O
MW	371.87
InChIKey	BOIPLTNGIAPDBY-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	4.80398
PSA	82.33
MR	103.47
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.1883
PM7_Total_Energy_ev	-4122.34163
PM7_Electronic_Energy_ev	-30509.47571
PM7_Dipole_Debye	3.94107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.152
PM7_LUMO_Energy_ev	-0.454
PM7_COSMO_Area_square_ang	419.1
PM7_COSMO_Volue_cubic_ang	456.06
PM7_Electron_Affinity_ev	0.454
PM7_Ionization_Energy_ev	9.152
PM7_Energy_Gap_ev	8.698
PM7_Global_Hardness_ev	4.349
PM7_Global_Softness_ev	0.22993791676247413
PM7_Chemical_Potential_ev	-4.803
PM7_Electronigativity_ev	4.803
PM7_Back_Donation_Energy_ev	-1.08725
PM7_Electrophilicity_ev	2.652196941825707
OPENEYE_Name	1-[6-(4-chlorophenoxy)hexyl]-3-cyano-2-(4-pyridyl)guanidine
SMILES	C(#N)NC(=Nc1ccncc1)NCCCCCCOc2ccc(cc2)Cl
Canonical_SMILES	N#CN/C(=Nc1ccncc1)/NCCCCCCOc1ccc(cc1)Cl
InChI	1/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)/f/h23-24H
InChI_3D	1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
AuxInfo	1/1/N:14,15,16,17,4,5,2,3,6,7,18,8,9,19,1,12,10,11,13,26,20,21,24,23,22,25/E:(5,6)(7,8)(9,10)(12,13)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s6d7;s2d3;s4d5;;;s14;s14;s15;s16;s17;t1;s8d9;s10w13;s1s13;s13s18;s11s19;s12;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;s24;/rC:2.5981,-2.25,0;-6.9268,-6.7525,0;-6.0593,-5.25,0;-7.7973,-6.2499,0;-6.9298,-4.7474,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-6.0622,-6.25,0;-7.8032,-5.2448,0;.866,-2.25,0;-1.7321,-4.75,0;-2.5981,-5.25,0;-.866,-4.25,0;-3.4641,-5.75,0;0,-3.75,0;-4.3301,-6.25,0;3.4641,-2.75,0;0,2.0104,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;-5.1962,-6.75,0;-8.6693,-4.7448,0;-6.926,-7.2525,0;-5.6259,-5.0006,0;-8.2296,-6.5012,0;-6.9283,-4.2474,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,-4.317,0;-1.4821,-5.183,0;-2.3481,-5.683,0;-2.8481,-4.817,0;-1.116,-3.817,0;-.616,-4.683,0;-3.2141,-6.183,0;-3.7141,-5.317,0;-.25,-3.317,0;.25,-4.183,0;-4.0801,-6.683,0;-4.5801,-5.817,0;1.7321,-1.25,0;1.299,-3.5,0;
Duplicates	DB12980_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12980_t0.sdf