CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02647_t0 (2928)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey LUCORKWTQSQFFU-VTORVXMGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 2.6124

PSA 57.78

MR 65.2679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.65767

PM7_Total_Energy_ev -2624.24369

PM7_Electronic_Energy_ev -16213.9001

PM7_Dipole_Debye 5.73454

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 264.76

PM7_COSMO_Volue_cubic_ang 274.93

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.29

PM7_Global_Hardness_ev 4.145

PM7_Global_Softness_ev 0.24125452352231605

PM7_Chemical_Potential_ev -5.013

PM7_Electronigativity_ev 5.013

PM7_Back_Donation_Energy_ev -1.03625

PM7_Electrophilicity_ev 3.0313834740651386

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

SMILES c1ccc(cc1)C(=O)Nc2cc(n[nH]2)C3CC3

Canonical_SMILES O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1

InChI 1/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)/f/h14,16H

InChI_3D 1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

AuxInfo 1/1/N:1,2,3,4,5,11,12,6,13,7,8,9,10,16,14,15,17/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s7;;s11;s8s11s12;d8;s9s14;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s15;s16;/rC:4.3495,-3.144,0;3.3551,-3.2502,0;4.76,-2.2321,0;2.7653,-2.4363,0;4.1701,-1.4182,0;;3.1698,-1.5161,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.1194,2.2527,0;-2.0465,1.8781,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.6429,-3.5489,0;3.1519,-3.707,0;5.2574,-2.1812,0;2.2681,-2.4894,0;4.3754,-.9622,0;-.2944,-.4041,0;-1.2235,2.7417,0;-.6197,2.2706,0;-2.4183,1.5437,0;-2.3114,2.3022,0;-1.4926,.819,0;1.789,1.1056,0;1.3844,-1.2663,0;

Duplicates DB02647_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	LUCORKWTQSQFFU-VTORVXMGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	2.6124
PSA	57.78
MR	65.2679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.65767
PM7_Total_Energy_ev	-2624.24369
PM7_Electronic_Energy_ev	-16213.9001
PM7_Dipole_Debye	5.73454
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	264.76
PM7_COSMO_Volue_cubic_ang	274.93
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.29
PM7_Global_Hardness_ev	4.145
PM7_Global_Softness_ev	0.24125452352231605
PM7_Chemical_Potential_ev	-5.013
PM7_Electronigativity_ev	5.013
PM7_Back_Donation_Energy_ev	-1.03625
PM7_Electrophilicity_ev	3.0313834740651386
OPENEYE_Name	~{N}-(3-cyclopropyl-1~{H}-pyrazol-5-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc(n[nH]2)C3CC3
Canonical_SMILES	O=C(c1ccccc1)Nc1[nH]nc(c1)C1CC1
InChI	1/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)/f/h14,16H
InChI_3D	1S/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)
AuxInfo	1/1/N:1,2,3,4,5,11,12,6,13,7,8,9,10,16,14,15,17/E:(2,3)(4,5)(6,7)/F:m/E:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s6;d6;s7;;s11;s8s11s12;d8;s9s14;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s15;s16;/rC:4.3495,-3.144,0;3.3551,-3.2502,0;4.76,-2.2321,0;2.7653,-2.4363,0;4.1701,-1.4182,0;;3.1698,-1.5161,0;-.3065,.9518,0;1.0015,0,0;2.583,-.7064,0;-1.1194,2.2527,0;-2.0465,1.8781,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;4.6429,-3.5489,0;3.1519,-3.707,0;5.2574,-2.1812,0;2.2681,-2.4894,0;4.3754,-.9622,0;-.2944,-.4041,0;-1.2235,2.7417,0;-.6197,2.2706,0;-2.4183,1.5437,0;-2.3114,2.3022,0;-1.4926,.819,0;1.789,1.1056,0;1.3844,-1.2663,0;
Duplicates	DB02647_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t0.sdf