CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07120_p7 (6487)

Formula C₁₄H₁₆N₅O

MW 270.31

InChIKey QLXOHIUDKNRVBZ-BKABQGQFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.7284

PSA 108.23

MR 79.1472

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.41621

PM7_Total_Energy_ev -3153.28486

PM7_Electronic_Energy_ev -22200.09916

PM7_Dipole_Debye 16.63648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.342

PM7_LUMO_Energy_ev -5.202

PM7_COSMO_Area_square_ang 296.45

PM7_COSMO_Volue_cubic_ang 325.27

PM7_Electron_Affinity_ev 5.202

PM7_Ionization_Energy_ev 11.342

PM7_Energy_Gap_ev 6.14

PM7_Global_Hardness_ev 3.07

PM7_Global_Softness_ev 0.3257328990228013

PM7_Chemical_Potential_ev -8.272

PM7_Electronigativity_ev 8.272

PM7_Back_Donation_Energy_ev -0.7675

PM7_Electrophilicity_ev 11.144297068403908

OPENEYE_Name diaminomethylene-(diphenylcarbamoylamino)ammonium

SMILES c1ccc(cc1)N(c2ccccc2)C(=O)N[NH+]=C(N)N

Canonical_SMILES O=C(N(c1ccccc1)c1ccccc1)N[NH]=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)/p+1/fC14H16N5O/h17-18H,15-16H2/q+1

InChI_3D 1S/C14H16N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,15-16H2,(H,18,20)

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:36nCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHH/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;s15;/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;2.5981,4.7604,0;

Duplicates DB07120_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.sdf

Formula	C₁₄H₁₆N₅O
MW	270.31
InChIKey	QLXOHIUDKNRVBZ-BKABQGQFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.7284
PSA	108.23
MR	79.1472
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.41621
PM7_Total_Energy_ev	-3153.28486
PM7_Electronic_Energy_ev	-22200.09916
PM7_Dipole_Debye	16.63648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.342
PM7_LUMO_Energy_ev	-5.202
PM7_COSMO_Area_square_ang	296.45
PM7_COSMO_Volue_cubic_ang	325.27
PM7_Electron_Affinity_ev	5.202
PM7_Ionization_Energy_ev	11.342
PM7_Energy_Gap_ev	6.14
PM7_Global_Hardness_ev	3.07
PM7_Global_Softness_ev	0.3257328990228013
PM7_Chemical_Potential_ev	-8.272
PM7_Electronigativity_ev	8.272
PM7_Back_Donation_Energy_ev	-0.7675
PM7_Electrophilicity_ev	11.144297068403908
OPENEYE_Name	diaminomethylene-(diphenylcarbamoylamino)ammonium
SMILES	c1ccc(cc1)N(c2ccccc2)C(=O)N[NH+]=C(N)N
Canonical_SMILES	O=C(N(c1ccccc1)c1ccccc1)N[NH]=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)/p+1/fC14H16N5O/h17-18H,15-16H2/q+1
InChI_3D	1S/C14H16N5O/c15-13(16)17-18-14(20)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,17H,15-16H2,(H,18,20)
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:36nCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHH/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;s15;/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;2.5981,4.7604,0;
Duplicates	DB07120_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07120_p7.sdf