CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185294_s0_t0 (2527067)

Formula C₁₄H₁₇N₃O₂

MW 259.31

InChIKey DTGUYIAZKKCFHL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.8548

PSA 59.91

MR 73.0342

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.39351

PM7_Total_Energy_ev -3095.56563

PM7_Electronic_Energy_ev -20627.04263

PM7_Dipole_Debye 2.03334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -0.666

PM7_COSMO_Area_square_ang 300.7

PM7_COSMO_Volue_cubic_ang 326.13

PM7_Electron_Affinity_ev 0.666

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.9295966794669077

OPENEYE_Name 2-[[1-[(1~{R})-1-methylpropyl]-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]methoxy]benzaldehyde

SMILES c1ccc(c(c1)C=O)OCc2c[n+](n[n-]2)C(C)CC

Canonical_SMILES CC[C@H](n1n[nH]c(c1)COc1ccccc1C=O)C

InChI 1/C14H17N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3

InChI_3D 1S/C14H18N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:10,11,13,1,2,3,4,5,9,12,14,6,8,7,15,16,17,18,19/rA:36cCCCCCCCCCCCCCCN-NN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;;s8;s10;s11s13;s8;s15;s5s14d16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-1.1954,2.3377,0;1.8046,2.3423,0;-.2823,-1.76,0;-.1954,2.3393,0;.8046,2.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-1.1946,1.8377,0;-1.1961,2.8377,0;-1.6954,2.337,0;1.8039,2.8423,0;1.8054,1.8423,0;2.3046,2.3431,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;

Duplicates CHEMBL5185294_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.sdf

Formula	C₁₄H₁₇N₃O₂
MW	259.31
InChIKey	DTGUYIAZKKCFHL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.8548
PSA	59.91
MR	73.0342
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.39351
PM7_Total_Energy_ev	-3095.56563
PM7_Electronic_Energy_ev	-20627.04263
PM7_Dipole_Debye	2.03334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-0.666
PM7_COSMO_Area_square_ang	300.7
PM7_COSMO_Volue_cubic_ang	326.13
PM7_Electron_Affinity_ev	0.666
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.9295966794669077
OPENEYE_Name	2-[[1-[(1~{R})-1-methylpropyl]-2-aza-1-azonia-3-azanidacyclopenta-1,4-dien-4-yl]methoxy]benzaldehyde
SMILES	c1ccc(c(c1)C=O)OCc2c[n+](n[n-]2)C(C)CC
Canonical_SMILES	CC[C@H](n1n[nH]c(c1)COc1ccccc1C=O)C
InChI	1/C14H17N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3
InChI_3D	1S/C14H18N3O2/c1-3-11(2)17-8-13(15-16-17)10-19-14-7-5-4-6-12(14)9-18/h4-9,11H,3,10H2,1-2H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:10,11,13,1,2,3,4,5,9,12,14,6,8,7,15,16,17,18,19/rA:36cCCCCCCCCCCCCCCN-NN+OOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s6;;;s8;s10;s11s13;s8;s15;s5s14d16;d9;s7s12;s1;s2;s3;s4;s5;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;/rC:-3.8647,-2.2497,0;-3.2782,-1.4397,0;-3.4618,-3.165,0;-2.2786,-1.5461,0;;-2.4622,-3.2714,0;-1.8656,-2.4625,0;.3065,-.9518,0;-2.0594,-4.1866,0;-1.1954,2.3377,0;1.8046,2.3423,0;-.2823,-1.76,0;-.1954,2.3393,0;.8046,2.3408,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-2.6506,-4.9931,0;-.8712,-2.5683,0;-4.3619,-2.1968,0;-3.4816,-.983,0;-3.7568,-3.5687,0;-1.9854,-1.1411,0;-.4756,.1543,0;-1.5624,-4.241,0;-1.1946,1.8377,0;-1.1961,2.8377,0;-1.6954,2.337,0;1.8039,2.8423,0;1.8054,1.8423,0;2.3046,2.3431,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.1961,2.8393,0;-.1946,1.8393,0;.8039,2.8408,0;
Duplicates	CHEMBL5185294_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185294_s0_t0.sdf