CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111988_s0_p0_t0 (13105)

Formula C₁₄H₁₇N₅O

MW 271.32

InChIKey YNTXHOLGIHXZAS-JCBBGQOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.3924

PSA 96.56

MR 77.847

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.86518

PM7_Total_Energy_ev -3173.5693

PM7_Electronic_Energy_ev -22400.86799

PM7_Dipole_Debye 5.03488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 294.84

PM7_COSMO_Volue_cubic_ang 335.99

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 8.357

PM7_Global_Hardness_ev 4.1785

PM7_Global_Softness_ev 0.23932033026205576

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.044625

PM7_Electrophilicity_ev 2.7586935802321406

OPENEYE_Name ~{N}-[~{N}-(3-imidazol-1-ium-3-id-4-ylpropyl)carbamimidoyl]benzamide

SMILES c1ccc(cc1)C(=O)NC(=N)NCCCc2c[nH+]c[n-]2

Canonical_SMILES N=C(NC(=O)c1ccccc1)NCCCc1c[nH]c[nH]1

InChI 1/C14H17N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H4,15,16,17,18,19,20)/f/h15-17,19H

InChI_3D 1S/C14H18N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10,16,18H,4,7-8H2,(H3,15,17,19,20)

AuxInfo 1/6/N:1,2,3,13,4,5,12,14,6,7,8,9,10,11,16,17,19,15,18,20/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCN-NN+NNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;;s9;s12;s13;s7s9;w11;s6d7;s10s11;s11s14;d10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:-3.5994,-9.2544,0;-4.0076,-8.3414,0;-2.6053,-9.3631,0;-3.4157,-7.529,0;-2.0134,-8.5507,0;;1.6196,0,0;-2.4156,-7.6295,0;.3065,-.9519,0;-1.8267,-6.8212,0;-1.6434,-5.0989,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;-.649,-5.2048,0;.8072,.5907,0;-2.2323,-5.9072,0;-2.0489,-4.1848,0;-.8324,-6.9271,0;-3.8939,-9.6585,0;-4.5049,-8.2892,0;-2.4032,-9.8204,0;-3.6198,-7.0726,0;-1.5164,-8.6051,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-.3546,-4.8007,0;.8064,1.0907,0;-2.7295,-5.8542,0;-2.5461,-4.1319,0;

Duplicates CHEMBL111988_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.sdf

Formula	C₁₄H₁₇N₅O
MW	271.32
InChIKey	YNTXHOLGIHXZAS-JCBBGQOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.3924
PSA	96.56
MR	77.847
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.86518
PM7_Total_Energy_ev	-3173.5693
PM7_Electronic_Energy_ev	-22400.86799
PM7_Dipole_Debye	5.03488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	294.84
PM7_COSMO_Volue_cubic_ang	335.99
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	8.357
PM7_Global_Hardness_ev	4.1785
PM7_Global_Softness_ev	0.23932033026205576
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.044625
PM7_Electrophilicity_ev	2.7586935802321406
OPENEYE_Name	~{N}-[~{N}-(3-imidazol-1-ium-3-id-4-ylpropyl)carbamimidoyl]benzamide
SMILES	c1ccc(cc1)C(=O)NC(=N)NCCCc2c[nH+]c[n-]2
Canonical_SMILES	N=C(NC(=O)c1ccccc1)NCCCc1c[nH]c[nH]1
InChI	1/C14H17N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2,(H4,15,16,17,18,19,20)/f/h15-17,19H
InChI_3D	1S/C14H18N5O/c15-14(17-8-4-7-12-9-16-10-18-12)19-13(20)11-5-2-1-3-6-11/h1-3,5-6,9-10,16,18H,4,7-8H2,(H3,15,17,19,20)
AuxInfo	1/6/N:1,2,3,13,4,5,12,14,6,7,8,9,10,11,16,17,19,15,18,20/E:(2,3)(5,6)/F:m/E:m/rA:37nCCCCCCCCCCCCCCN-NN+NNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s8;;s9;s12;s13;s7s9;w11;s6d7;s10s11;s11s14;d10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s16;s17;s18;s19;/rC:-3.5994,-9.2544,0;-4.0076,-8.3414,0;-2.6053,-9.3631,0;-3.4157,-7.529,0;-2.0134,-8.5507,0;;1.6196,0,0;-2.4156,-7.6295,0;.3065,-.9519,0;-1.8267,-6.8212,0;-1.6434,-5.0989,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;-.649,-5.2048,0;.8072,.5907,0;-2.2323,-5.9072,0;-2.0489,-4.1848,0;-.8324,-6.9271,0;-3.8939,-9.6585,0;-4.5049,-8.2892,0;-2.4032,-9.8204,0;-3.6198,-7.0726,0;-1.5164,-8.6051,0;-.4756,.1543,0;2.0953,.1539,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;-.3546,-4.8007,0;.8064,1.0907,0;-2.7295,-5.8542,0;-2.5461,-4.1319,0;
Duplicates	CHEMBL111988_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111988_s0_p0_t0.sdf