CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02647_t1 (2929)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey LUCORKWTQSQFFU-VPQZEOPVNA-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 2.1

logP 2.6124

PSA 57.78

MR 65.2679

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.98227

PM7_Total_Energy_ev -2623.95446

PM7_Electronic_Energy_ev -16158.54945

PM7_Dipole_Debye 4.63988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.396

PM7_COSMO_Area_square_ang 267.06

PM7_COSMO_Volue_cubic_ang 277.12

PM7_Electron_Affinity_ev 0.396

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -4.6475

PM7_Electronigativity_ev 4.6475

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 2.540192432082794

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

SMILES c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3

Canonical_SMILES O=C(c1ccccc1)Nc1cc([nH]n1)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/h14-15H

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;d6;s6;s7;;s11;s8s11s12;s8;d9s14;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s16;/rC:-4.864,1.5201,0;-4.1231,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;-2.9517,.8996,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.3396,1.6744,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.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;1.789,1.1056,0;-1.3618,1.7495,0;

Duplicates DB02647_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	LUCORKWTQSQFFU-VPQZEOPVNA-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	2.1
logP	2.6124
PSA	57.78
MR	65.2679
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.98227
PM7_Total_Energy_ev	-2623.95446
PM7_Electronic_Energy_ev	-16158.54945
PM7_Dipole_Debye	4.63988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.396
PM7_COSMO_Area_square_ang	267.06
PM7_COSMO_Volue_cubic_ang	277.12
PM7_Electron_Affinity_ev	0.396
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-4.6475
PM7_Electronigativity_ev	4.6475
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	2.540192432082794
OPENEYE_Name	~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)benzamide
SMILES	c1ccc(cc1)C(=O)Nc2cc([nH]n2)C3CC3
Canonical_SMILES	O=C(c1ccccc1)Nc1cc([nH]n1)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/h14-15H
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;d6;s6;s7;;s11;s8s11s12;s8;d9s14;s9s10;d10;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s14;s16;/rC:-4.864,1.5201,0;-4.1231,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;-2.9517,.8996,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-5.3396,1.6744,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.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;1.789,1.1056,0;-1.3618,1.7495,0;
Duplicates	DB02647_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02647_t1.sdf