CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07120_p0 (6486)

Formula C₁₄H₁₅N₅O

MW 269.31

InChIKey QLXOHIUDKNRVBZ-MREPJBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.5142

PSA 96.74

MR 78.1845

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.38006

PM7_Total_Energy_ev -3146.42253

PM7_Electronic_Energy_ev -22035.92667

PM7_Dipole_Debye 7.35118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.044

PM7_LUMO_Energy_ev -0.267

PM7_COSMO_Area_square_ang 291.92

PM7_COSMO_Volue_cubic_ang 322.23

PM7_Electron_Affinity_ev 0.267

PM7_Ionization_Energy_ev 8.044

PM7_Energy_Gap_ev 7.777

PM7_Global_Hardness_ev 3.8885

PM7_Global_Softness_ev 0.25716857400025717

PM7_Chemical_Potential_ev -4.1555

PM7_Electronigativity_ev 4.1555

PM7_Back_Donation_Energy_ev -0.972125

PM7_Electrophilicity_ev 2.220416645235952

OPENEYE_Name 3-guanidino-1,1-diphenyl-urea

SMILES c1ccc(cc1)N(c2ccccc2)C(=O)NN=C(N)N

Canonical_SMILES O=C(N(c1ccccc1)c1ccccc1)NN=C(N)N

InChI 1/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)/f/h18H,15-16H2

InChI_3D 1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;s13;s13;s14s15;s11s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;3.4641,3.7604,0;.866,4.2604,0;2.5981,4.2604,0;4.3301,4.2604,0;3.4641,2.7604,0;1.7321,3.7604,0;0,3.7604,0;.866,5.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;4.7631,4.0104,0;4.3301,4.7604,0;3.8971,2.5104,0;3.0311,2.5104,0;1.7321,3.2604,0;

Duplicates DB07120_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.sdf

Formula	C₁₄H₁₅N₅O
MW	269.31
InChIKey	QLXOHIUDKNRVBZ-MREPJBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.5142
PSA	96.74
MR	78.1845
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.38006
PM7_Total_Energy_ev	-3146.42253
PM7_Electronic_Energy_ev	-22035.92667
PM7_Dipole_Debye	7.35118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.044
PM7_LUMO_Energy_ev	-0.267
PM7_COSMO_Area_square_ang	291.92
PM7_COSMO_Volue_cubic_ang	322.23
PM7_Electron_Affinity_ev	0.267
PM7_Ionization_Energy_ev	8.044
PM7_Energy_Gap_ev	7.777
PM7_Global_Hardness_ev	3.8885
PM7_Global_Softness_ev	0.25716857400025717
PM7_Chemical_Potential_ev	-4.1555
PM7_Electronigativity_ev	4.1555
PM7_Back_Donation_Energy_ev	-0.972125
PM7_Electrophilicity_ev	2.220416645235952
OPENEYE_Name	3-guanidino-1,1-diphenyl-urea
SMILES	c1ccc(cc1)N(c2ccccc2)C(=O)NN=C(N)N
Canonical_SMILES	O=C(N(c1ccccc1)c1ccccc1)NN=C(N)N
InChI	1/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)/f/h18H,15-16H2
InChI_3D	1S/C14H15N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,18,20)(H4,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,16,17,15,18,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;s13;s13;s14s15;s11s12s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;/rC:;-2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-1.7425,5.7681,0;-2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;-.872,5.2655,0;-1.7395,3.763,0;0,2.0104,0;-.866,4.2604,0;3.4641,3.7604,0;.866,4.2604,0;2.5981,4.2604,0;4.3301,4.2604,0;3.4641,2.7604,0;1.7321,3.7604,0;0,3.7604,0;.866,5.2604,0;0,-.5,0;-3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-1.7432,6.2681,0;-3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4397,5.5168,0;-1.7409,3.263,0;4.7631,4.0104,0;4.3301,4.7604,0;3.8971,2.5104,0;3.0311,2.5104,0;1.7321,3.2604,0;
Duplicates	DB07120_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p0.sdf