CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111800_s0_p7 (12892)

Formula C₁₂H₁₅N₆O₂

MW 275.29

InChIKey SDSWHCPVNPCXTP-COZORSERNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP -0.5092

PSA 107.64

MR 82.3484

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 329.17505

PM7_Total_Energy_ev -3342.37975

PM7_Electronic_Energy_ev -22621.53285

PM7_Dipole_Debye 2.38617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.934

PM7_LUMO_Energy_ev -9.967

PM7_COSMO_Area_square_ang 284.52

PM7_COSMO_Volue_cubic_ang 324.02

PM7_Electron_Affinity_ev 9.967

PM7_Ionization_Energy_ev 12.934

PM7_Energy_Gap_ev 2.967

PM7_Global_Hardness_ev 1.4835

PM7_Global_Softness_ev 0.6740815638692281

PM7_Chemical_Potential_ev -11.4505

PM7_Electronigativity_ev 11.4505

PM7_Back_Donation_Energy_ev -0.370875

PM7_Electrophilicity_ev 44.19074831479609

OPENEYE_Name (2~{S})-2-acetamido-~{N}-benzyl-2-(BLAHcyclopenta-1,3-dien-5-yl)acetamide

SMILES c1ccc(cc1)CNC(=O)C([C+]2N=NN=N2)NC(=O)C

Canonical_SMILES O=C([C@H]([C@@H]1N=NN=N1)NC(=O)C)NCc1ccccc1

InChI 1/C12H12N6O2/c1-8(19)14-10(11-15-17-18-16-11)12(20)13-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H-,13,14,19,20)/p+1/fC12H13N6O2/h13-14H/q+1

InChI_3D 1S/C12H14N6O2/c1-8(19)14-10(11-15-17-18-16-11)12(20)13-7-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,13,20)(H,14,19)/t10-/m0/s1

AuxInfo 1/6/N:10,1,2,3,4,5,11,8,6,12,7,9,17,18,13,16,14,15,19,20/E:(3,4)(5,6)(15,16)(17,18)/F:m/E:m/CRV:11+1,19-1/rA:33cCCCCCCC+CCCCCNNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s6;s7s9;s7;d13;s14;s7d15;s9s11;s8s12;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s17;s18;/rC:-3.4755,-4.6656,0;-2.4968,-4.4601,0;-4.1471,-3.9247,0;-2.1866,-3.5039,0;-3.8369,-2.9685,0;-2.8551,-2.7533,0;;-1.312,2.0026,0;-1.2598,-.6426,0;-1.0034,2.9538,0;-2.5465,-1.8021,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.2379,-.8509,0;-.6426,1.2598,0;-2.2901,1.7943,0;-.5903,-1.3854,0;-3.6298,-5.1412,0;-2.1626,-4.832,0;-4.636,-4.0295,0;-1.6972,-3.4012,0;-4.1727,-2.5981,0;-1.479,3.1081,0;-.5278,2.7995,0;-.8491,3.4294,0;-2.0709,-1.9564,0;-3.022,-1.6478,0;-1.4268,.4629,0;-2.5726,-.4795,0;-.1536,1.364,0;

Duplicates CHEMBL111800_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.sdf

Formula	C₁₂H₁₅N₆O₂
MW	275.29
InChIKey	SDSWHCPVNPCXTP-COZORSERNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	-0.5092
PSA	107.64
MR	82.3484
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	329.17505
PM7_Total_Energy_ev	-3342.37975
PM7_Electronic_Energy_ev	-22621.53285
PM7_Dipole_Debye	2.38617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.934
PM7_LUMO_Energy_ev	-9.967
PM7_COSMO_Area_square_ang	284.52
PM7_COSMO_Volue_cubic_ang	324.02
PM7_Electron_Affinity_ev	9.967
PM7_Ionization_Energy_ev	12.934
PM7_Energy_Gap_ev	2.967
PM7_Global_Hardness_ev	1.4835
PM7_Global_Softness_ev	0.6740815638692281
PM7_Chemical_Potential_ev	-11.4505
PM7_Electronigativity_ev	11.4505
PM7_Back_Donation_Energy_ev	-0.370875
PM7_Electrophilicity_ev	44.19074831479609
OPENEYE_Name	(2~{S})-2-acetamido-~{N}-benzyl-2-(BLAHcyclopenta-1,3-dien-5-yl)acetamide
SMILES	c1ccc(cc1)CNC(=O)C([C+]2N=NN=N2)NC(=O)C
Canonical_SMILES	O=C([C@H]([C@@H]1N=NN=N1)NC(=O)C)NCc1ccccc1
InChI	1/C12H12N6O2/c1-8(19)14-10(11-15-17-18-16-11)12(20)13-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H-,13,14,19,20)/p+1/fC12H13N6O2/h13-14H/q+1
InChI_3D	1S/C12H14N6O2/c1-8(19)14-10(11-15-17-18-16-11)12(20)13-7-9-5-3-2-4-6-9/h2-6,10-11H,7H2,1H3,(H,13,20)(H,14,19)/t10-/m0/s1
AuxInfo	1/6/N:10,1,2,3,4,5,11,8,6,12,7,9,17,18,13,16,14,15,19,20/E:(3,4)(5,6)(15,16)(17,18)/F:m/E:m/CRV:11+1,19-1/rA:33cCCCCCCC+CCCCCNNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s8;s6;s7s9;s7;d13;s14;s7d15;s9s11;s8s12;d8;d9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s17;s18;/rC:-3.4755,-4.6656,0;-2.4968,-4.4601,0;-4.1471,-3.9247,0;-2.1866,-3.5039,0;-3.8369,-2.9685,0;-2.8551,-2.7533,0;;-1.312,2.0026,0;-1.2598,-.6426,0;-1.0034,2.9538,0;-2.5465,-1.8021,0;-.9512,.3086,0;.3065,-.9519,0;1.308,-.9519,0;1.6198,0,0;.8073,.5909,0;-2.2379,-.8509,0;-.6426,1.2598,0;-2.2901,1.7943,0;-.5903,-1.3854,0;-3.6298,-5.1412,0;-2.1626,-4.832,0;-4.636,-4.0295,0;-1.6972,-3.4012,0;-4.1727,-2.5981,0;-1.479,3.1081,0;-.5278,2.7995,0;-.8491,3.4294,0;-2.0709,-1.9564,0;-3.022,-1.6478,0;-1.4268,.4629,0;-2.5726,-.4795,0;-.1536,1.364,0;
Duplicates	CHEMBL111800_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111800_s0_p7.sdf