CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111897 (12995)

Formula C₁₄H₁₅N₃O₂

MW 257.29

InChIKey GNKBIOXXCOOUOE-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.621

PSA 67.01

MR 71.7599

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.89497

PM7_Total_Energy_ev -3069.09969

PM7_Electronic_Energy_ev -19600.10943

PM7_Dipole_Debye 1.29637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -0.32

PM7_COSMO_Area_square_ang 295.17

PM7_COSMO_Volue_cubic_ang 308.86

PM7_Electron_Affinity_ev 0.32

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 8.531

PM7_Global_Hardness_ev 4.2655

PM7_Global_Softness_ev 0.23443910444262103

PM7_Chemical_Potential_ev -4.5855

PM7_Electronigativity_ev 4.5855

PM7_Back_Donation_Energy_ev -1.066375

PM7_Electrophilicity_ev 2.4647532821474623

OPENEYE_Name ~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-4-methoxy-benzamide

SMILES c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CC3)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Nc1n[nH]c(c1)C1CC1

InChI 1/C14H15N3O2/c1-19-11-6-4-10(5-7-11)14(18)15-13-8-12(16-17-13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,15,16,17,18)/f/h15-16H

InChI_3D 1S/C14H15N3O2/c1-19-11-6-4-10(5-7-11)14(18)15-13-8-12(16-17-13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,15,16,17,18)

AuxInfo 1/1/N:14,11,12,1,2,3,4,5,13,6,7,8,9,10,17,16,15,18,19/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s11;s8s11s12;;d9;s8s15;s9s10;d10;s7s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;/rC:-3.1572,1.8783,0;-3.6927,.228,0;-4.1133,2.1885,0;-4.6488,.5382,0;;-2.9517,.8996,0;-4.864,1.5201,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-6.0235,2.8068,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.8152,1.8287,0;-2.7853,2.2125,0;-3.5878,-.2609,0;-4.2161,2.6779,0;-5.0193,.2024,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-5.5345,2.9109,0;-6.5125,2.7026,0;-6.1277,3.2958,0;1.789,1.1056,0;-1.3618,1.7495,0;

Duplicates CHEMBL111897

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.sdf

Formula	C₁₄H₁₅N₃O₂
MW	257.29
InChIKey	GNKBIOXXCOOUOE-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.621
PSA	67.01
MR	71.7599
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.89497
PM7_Total_Energy_ev	-3069.09969
PM7_Electronic_Energy_ev	-19600.10943
PM7_Dipole_Debye	1.29637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-0.32
PM7_COSMO_Area_square_ang	295.17
PM7_COSMO_Volue_cubic_ang	308.86
PM7_Electron_Affinity_ev	0.32
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	8.531
PM7_Global_Hardness_ev	4.2655
PM7_Global_Softness_ev	0.23443910444262103
PM7_Chemical_Potential_ev	-4.5855
PM7_Electronigativity_ev	4.5855
PM7_Back_Donation_Energy_ev	-1.066375
PM7_Electrophilicity_ev	2.4647532821474623
OPENEYE_Name	~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-4-methoxy-benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc([nH]n2)C3CC3)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Nc1n[nH]c(c1)C1CC1
InChI	1/C14H15N3O2/c1-19-11-6-4-10(5-7-11)14(18)15-13-8-12(16-17-13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,15,16,17,18)/f/h15-16H
InChI_3D	1S/C14H15N3O2/c1-19-11-6-4-10(5-7-11)14(18)15-13-8-12(16-17-13)9-2-3-9/h4-9H,2-3H2,1H3,(H2,15,16,17,18)
AuxInfo	1/1/N:14,11,12,1,2,3,4,5,13,6,7,8,9,10,17,16,15,18,19/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:34nCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s5;s6;;s11;s8s11s12;;d9;s8s15;s9s10;d10;s7s14;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s14;s14;s14;s16;s17;/rC:-3.1572,1.8783,0;-3.6927,.228,0;-4.1133,2.1885,0;-4.6488,.5382,0;;-2.9517,.8996,0;-4.864,1.5201,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-6.0235,2.8068,0;.5008,1.5426,0;1.3133,.9518,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.8152,1.8287,0;-2.7853,2.2125,0;-3.5878,-.2609,0;-4.2161,2.6779,0;-5.0193,.2024,0;-.2944,-.4041,0;.6881,-1.9866,0;.4777,-1.2501,0;2.3593,-1.7224,0;1.8261,-2.2722,0;2.0381,-.5914,0;-5.5345,2.9109,0;-6.5125,2.7026,0;-6.1277,3.2958,0;1.789,1.1056,0;-1.3618,1.7495,0;
Duplicates	CHEMBL111897
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111897.sdf