CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192760_s0_t0 (2535187)

Formula C₁₅H₁₄N₆O

MW 294.32

InChIKey GAMUESVIOLBYFB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 2.3518

PSA 98.49

MR 82.7668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.18814

PM7_Total_Energy_ev -3440.27433

PM7_Electronic_Energy_ev -24514.04515

PM7_Dipole_Debye 5.86374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 312.24

PM7_COSMO_Volue_cubic_ang 346.2

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.090074993363419

OPENEYE_Name (2~{S})-2-anilino-~{N}-(3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)-2-phenyl-acetamide

SMILES c1ccc(cc1)C(C(=O)Nc2nn[n-][nH+]2)Nc3ccccc3

Canonical_SMILES O=C([C@H](c1ccccc1)Nc1ccccc1)Nc1[nH][nH]nn1

InChI 1/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2-,17,18,19,20,21,22)/f/h17-18H

InChI_3D 1S/C15H15N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16,18H,(H2,17,19,20,21,22)/t13-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,20,21,17,19,18,16,22/E:(3,4)(5,6)(7,8)(9,10)(18,19)(20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,20,21,19,17,16,18,22/E:(3,4)(5,6)(7,8)(9,10)/CRV:19+1,21-1/rA:36cCCCCCCCCCCCCCCCN-NNN+NNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s14;;s13;s16d17;d13s16;s12s15;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s19;s20;s21;/rC:-.7023,-5.0168,0;-4.9812,1.2462,0;-1.6544,-4.7109,0;.0425,-4.3495,0;-4.0037,1.4574,0;-5.2926,.2959,0;-1.8638,-3.7278,0;-.1669,-3.3663,0;-3.3308,.7106,0;-4.6196,-.4509,0;-1.1211,-3.0505,0;-3.6353,-.2473,0;;-1.694,-.3609,0;-1.4857,-1.3389,0;1.6198,0,0;.3065,-.9519,0;1.308,-.9519,0;.8073,.5909,0;-2.4638,-1.5472,0;-.9512,.3086,0;-2.6452,-.0523,0;-.5981,-5.5058,0;-5.3159,1.6176,0;-2.0253,-5.0462,0;.5179,-4.5045,0;-3.8501,1.9332,0;-5.7817,.1924,0;-2.3399,-3.5749,0;.2055,-3.0327,0;-2.842,.8163,0;-4.7753,-.926,0;-.9967,-1.2347,0;.8065,1.0909,0;-2.6181,-2.0228,0;-1.0554,.7976,0;

Duplicates CHEMBL5192760_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.sdf

Formula	C₁₅H₁₄N₆O
MW	294.32
InChIKey	GAMUESVIOLBYFB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	2.3518
PSA	98.49
MR	82.7668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.18814
PM7_Total_Energy_ev	-3440.27433
PM7_Electronic_Energy_ev	-24514.04515
PM7_Dipole_Debye	5.86374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	312.24
PM7_COSMO_Volue_cubic_ang	346.2
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.090074993363419
OPENEYE_Name	(2~{S})-2-anilino-~{N}-(3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)-2-phenyl-acetamide
SMILES	c1ccc(cc1)C(C(=O)Nc2nn[n-][nH+]2)Nc3ccccc3
Canonical_SMILES	O=C([C@H](c1ccccc1)Nc1ccccc1)Nc1[nH][nH]nn1
InChI	1/C15H14N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16H,(H2-,17,18,19,20,21,22)/f/h17-18H
InChI_3D	1S/C15H15N6O/c22-14(17-15-18-20-21-19-15)13(11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10,13,16,18H,(H2,17,19,20,21,22)/t13-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,20,21,17,19,18,16,22/E:(3,4)(5,6)(7,8)(9,10)(18,19)(20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,15,14,13,20,21,19,17,16,18,22/E:(3,4)(5,6)(7,8)(9,10)/CRV:19+1,21-1/rA:36cCCCCCCCCCCCCCCCN-NNN+NNOHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;s11s14;;s13;s16d17;d13s16;s12s15;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s19;s20;s21;/rC:-.7023,-5.0168,0;-4.9812,1.2462,0;-1.6544,-4.7109,0;.0425,-4.3495,0;-4.0037,1.4574,0;-5.2926,.2959,0;-1.8638,-3.7278,0;-.1669,-3.3663,0;-3.3308,.7106,0;-4.6196,-.4509,0;-1.1211,-3.0505,0;-3.6353,-.2473,0;;-1.694,-.3609,0;-1.4857,-1.3389,0;1.6198,0,0;.3065,-.9519,0;1.308,-.9519,0;.8073,.5909,0;-2.4638,-1.5472,0;-.9512,.3086,0;-2.6452,-.0523,0;-.5981,-5.5058,0;-5.3159,1.6176,0;-2.0253,-5.0462,0;.5179,-4.5045,0;-3.8501,1.9332,0;-5.7817,.1924,0;-2.3399,-3.5749,0;.2055,-3.0327,0;-2.842,.8163,0;-4.7753,-.926,0;-.9967,-1.2347,0;.8065,1.0909,0;-2.6181,-2.0228,0;-1.0554,.7976,0;
Duplicates	CHEMBL5192760_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192760_s0_t0.sdf