CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07122_p0 (6490)

Formula C₁₅H₁₅N₃O

MW 253.3

InChIKey MERNPSIIBFTCAI-KARVIEMNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 3.4175

PSA 81.47

MR 75.7473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.9689

PM7_Total_Energy_ev -2897.97759

PM7_Electronic_Energy_ev -18873.36717

PM7_Dipole_Debye 2.27448

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 290.46

PM7_COSMO_Volue_cubic_ang 312.36

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 8.17

PM7_Global_Hardness_ev 4.085

PM7_Global_Softness_ev 0.24479804161566707

PM7_Chemical_Potential_ev -4.676

PM7_Electronigativity_ev 4.676

PM7_Back_Donation_Energy_ev -1.02125

PM7_Electrophilicity_ev 2.6762516523867808

OPENEYE_Name 2-(4-phenacylphenyl)guanidine

SMILES c1ccc(cc1)C(=O)Cc2ccc(cc2)N=C(N)N

Canonical_SMILES NC(=Nc1ccc(cc1)CC(=O)c1ccccc1)N

InChI 1/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)/f/h16-17H2

InChI_3D 1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,15,11,10,12,13,14,17,18,16,19/E:(2,3)(4,5)(6,7)(8,9)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s11s13;s12d14;s14;s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,3.5079,0;1.7291,5.0104,0;3.4672,4.0105,0;2.5997,5.513,0;0,2.0104,0;1.7321,4.0104,0;3.4731,5.0156,0;0,3.0104,0;5.8547,5.3906,0;.866,3.5104,0;4.9887,5.8906,0;5.8547,4.3906,0;6.7207,5.8906,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,3.0079,0;1.2958,5.2598,0;3.8994,3.7592,0;2.5982,6.013,0;.616,3.9434,0;1.116,3.0774,0;5.4217,4.1406,0;6.2877,4.1406,0;7.1537,5.6406,0;6.7207,6.3906,0;

Duplicates DB07122_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.sdf

Formula	C₁₅H₁₅N₃O
MW	253.3
InChIKey	MERNPSIIBFTCAI-KARVIEMNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	3.4175
PSA	81.47
MR	75.7473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.9689
PM7_Total_Energy_ev	-2897.97759
PM7_Electronic_Energy_ev	-18873.36717
PM7_Dipole_Debye	2.27448
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	290.46
PM7_COSMO_Volue_cubic_ang	312.36
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	8.17
PM7_Global_Hardness_ev	4.085
PM7_Global_Softness_ev	0.24479804161566707
PM7_Chemical_Potential_ev	-4.676
PM7_Electronigativity_ev	4.676
PM7_Back_Donation_Energy_ev	-1.02125
PM7_Electrophilicity_ev	2.6762516523867808
OPENEYE_Name	2-(4-phenacylphenyl)guanidine
SMILES	c1ccc(cc1)C(=O)Cc2ccc(cc2)N=C(N)N
Canonical_SMILES	NC(=Nc1ccc(cc1)CC(=O)c1ccccc1)N
InChI	1/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)/f/h16-17H2
InChI_3D	1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,15,11,10,12,13,14,17,18,16,19/E:(2,3)(4,5)(6,7)(8,9)(16,17)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;s10;;s11s13;s12d14;s14;s14;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s17;s17;s18;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5966,3.5079,0;1.7291,5.0104,0;3.4672,4.0105,0;2.5997,5.513,0;0,2.0104,0;1.7321,4.0104,0;3.4731,5.0156,0;0,3.0104,0;5.8547,5.3906,0;.866,3.5104,0;4.9887,5.8906,0;5.8547,4.3906,0;6.7207,5.8906,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,3.0079,0;1.2958,5.2598,0;3.8994,3.7592,0;2.5982,6.013,0;.616,3.9434,0;1.116,3.0774,0;5.4217,4.1406,0;6.2877,4.1406,0;7.1537,5.6406,0;6.7207,6.3906,0;
Duplicates	DB07122_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07122_p0.sdf