CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06944_t1 (6275)

Formula C₁₈H₁₇N₃O

MW 291.35

InChIKey RIGZCVNCFXYBEG-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

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 3.24

logP 3.6945

PSA 57.78

MR 87.3594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.3755

PM7_Total_Energy_ev -3292.23874

PM7_Electronic_Energy_ev -23526.09219

PM7_Dipole_Debye 4.91691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.842

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 330.58

PM7_COSMO_Volue_cubic_ang 355.58

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.842

PM7_Energy_Gap_ev 7.912

PM7_Global_Hardness_ev 3.956

PM7_Global_Softness_ev 0.2527805864509606

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -0.989

PM7_Electrophilicity_ev 3.017314964610718

OPENEYE_Name ~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-2-(2-naphthyl)acetamide

SMILES c1ccc2cc(ccc2c1)CC(=O)Nc3cc([nH]n3)C4CC4

Canonical_SMILES O=C(Nc1n[nH]c(c1)C1CC1)Cc1ccc2c(c1)cccc2

InChI 1/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)/f/h19-20H

InChI_3D 1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)

AuxInfo 1/1/N:1,2,3,4,6,5,15,16,7,18,8,11,9,17,10,12,13,14,21,19,20,22/E:(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s8;;;s15;s12s15s16;s11s14;s12;d13s19;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s21;/rC:-6.9764,3.1147,0;-6.2291,3.7877,0;-6.7655,2.1367,0;-5.271,3.4827,0;-5.6046,.8461,0;-4.6493,.5342,0;-4.1118,2.194,0;;-5.8139,1.8239,0;-5.0675,2.498,0;-3.9029,1.2082,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-2.9517,.8996,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-7.4522,3.2685,0;-6.3346,4.2765,0;-7.1371,1.8022,0;-4.8995,3.8173,0;-5.9761,.5115,0;-4.5454,.0452,0;-3.7412,2.5296,0;-.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;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.3618,1.7495,0;

Duplicates DB06944_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.sdf

Formula	C₁₈H₁₇N₃O
MW	291.35
InChIKey	RIGZCVNCFXYBEG-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
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	3.24
logP	3.6945
PSA	57.78
MR	87.3594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.3755
PM7_Total_Energy_ev	-3292.23874
PM7_Electronic_Energy_ev	-23526.09219
PM7_Dipole_Debye	4.91691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.842
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	330.58
PM7_COSMO_Volue_cubic_ang	355.58
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.842
PM7_Energy_Gap_ev	7.912
PM7_Global_Hardness_ev	3.956
PM7_Global_Softness_ev	0.2527805864509606
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-0.989
PM7_Electrophilicity_ev	3.017314964610718
OPENEYE_Name	~{N}-(5-cyclopropyl-1~{H}-pyrazol-3-yl)-2-(2-naphthyl)acetamide
SMILES	c1ccc2cc(ccc2c1)CC(=O)Nc3cc([nH]n3)C4CC4
Canonical_SMILES	O=C(Nc1n[nH]c(c1)C1CC1)Cc1ccc2c(c1)cccc2
InChI	1/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)/f/h19-20H
InChI_3D	1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
AuxInfo	1/1/N:1,2,3,4,6,5,15,16,7,18,8,11,9,17,10,12,13,14,21,19,20,22/E:(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;;d3s5;d4s7s9;s6d7;d8;s8;;;s15;s12s15s16;s11s14;s12;d13s19;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s19;s21;/rC:-6.9764,3.1147,0;-6.2291,3.7877,0;-6.7655,2.1367,0;-5.271,3.4827,0;-5.6046,.8461,0;-4.6493,.5342,0;-4.1118,2.194,0;;-5.8139,1.8239,0;-5.0675,2.498,0;-3.9029,1.2082,0;1.0015,0,0;-.3065,.9518,0;-2.0006,.591,0;.892,-1.5301,0;1.8619,-1.7735,0;1.5883,-.8097,0;-2.9517,.8996,0;1.3133,.9518,0;.5008,1.5426,0;-1.2577,1.2604,0;-1.7922,-.3871,0;-7.4522,3.2685,0;-6.3346,4.2765,0;-7.1371,1.8022,0;-4.8995,3.8173,0;-5.9761,.5115,0;-4.5454,.0452,0;-3.7412,2.5296,0;-.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;-2.7974,1.3752,0;-3.106,.424,0;1.789,1.1056,0;-1.3618,1.7495,0;
Duplicates	DB06944_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t1.sdf