CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06944_t0 (6274)

Formula C₁₈H₁₇N₃O

MW 291.35

InChIKey RIGZCVNCFXYBEG-PXPUHDKANA-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 3.58

logP 3.6945

PSA 57.78

MR 87.3594

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.41601

PM7_Total_Energy_ev -3292.5165

PM7_Electronic_Energy_ev -23526.27775

PM7_Dipole_Debye 5.74074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.081

PM7_LUMO_Energy_ev -1.141

PM7_COSMO_Area_square_ang 328.31

PM7_COSMO_Volue_cubic_ang 355.18

PM7_Electron_Affinity_ev 1.141

PM7_Ionization_Energy_ev 9.081

PM7_Energy_Gap_ev 7.94

PM7_Global_Hardness_ev 3.97

PM7_Global_Softness_ev 0.2518891687657431

PM7_Chemical_Potential_ev -5.111

PM7_Electronigativity_ev 5.111

PM7_Back_Donation_Energy_ev -0.9925

PM7_Electrophilicity_ev 3.289964861460957

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

SMILES c1ccc2cc(ccc2c1)CC(=O)Nc3cc(n[nH]3)C4CC4

Canonical_SMILES O=C(Nc1[nH]nc(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/h19,21H

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;s8;d8;;;s15;s12s15s16;s11s14;d12;s13s19;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s20;s21;/rC:5.1171,-5.677,0;4.1167,-5.7806,0;5.5228,-4.7624,0;3.5222,-4.9697,0;5.345,-3.0356,0;4.7568,-2.2209,0;3.3447,-3.2455,0;;4.9381,-3.9491,0;3.9378,-4.0541,0;3.7566,-2.3258,0;-.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;3.1698,-1.5161,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;5.411,-6.0815,0;3.914,-6.2377,0;6.0201,-4.711,0;3.0249,-5.0212,0;5.8423,-2.9842,0;4.9609,-1.7645,0;2.8475,-3.2984,0;-.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;2.7649,-1.8095,0;3.5746,-1.2227,0;1.789,1.1056,0;1.3844,-1.2663,0;

Duplicates DB06944_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.sdf

Formula	C₁₈H₁₇N₃O
MW	291.35
InChIKey	RIGZCVNCFXYBEG-PXPUHDKANA-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	3.58
logP	3.6945
PSA	57.78
MR	87.3594
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.41601
PM7_Total_Energy_ev	-3292.5165
PM7_Electronic_Energy_ev	-23526.27775
PM7_Dipole_Debye	5.74074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.081
PM7_LUMO_Energy_ev	-1.141
PM7_COSMO_Area_square_ang	328.31
PM7_COSMO_Volue_cubic_ang	355.18
PM7_Electron_Affinity_ev	1.141
PM7_Ionization_Energy_ev	9.081
PM7_Energy_Gap_ev	7.94
PM7_Global_Hardness_ev	3.97
PM7_Global_Softness_ev	0.2518891687657431
PM7_Chemical_Potential_ev	-5.111
PM7_Electronigativity_ev	5.111
PM7_Back_Donation_Energy_ev	-0.9925
PM7_Electrophilicity_ev	3.289964861460957
OPENEYE_Name	~{N}-(3-cyclopropyl-1~{H}-pyrazol-5-yl)-2-(2-naphthyl)acetamide
SMILES	c1ccc2cc(ccc2c1)CC(=O)Nc3cc(n[nH]3)C4CC4
Canonical_SMILES	O=C(Nc1[nH]nc(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/h19,21H
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;s8;d8;;;s15;s12s15s16;s11s14;d12;s13s19;s13s14;d14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s18;s18;s20;s21;/rC:5.1171,-5.677,0;4.1167,-5.7806,0;5.5228,-4.7624,0;3.5222,-4.9697,0;5.345,-3.0356,0;4.7568,-2.2209,0;3.3447,-3.2455,0;;4.9381,-3.9491,0;3.9378,-4.0541,0;3.7566,-2.3258,0;-.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;3.1698,-1.5161,0;.5008,1.5426,0;1.3133,.9518,0;1.5883,-.8097,0;2.9908,.2067,0;5.411,-6.0815,0;3.914,-6.2377,0;6.0201,-4.711,0;3.0249,-5.0212,0;5.8423,-2.9842,0;4.9609,-1.7645,0;2.8475,-3.2984,0;-.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;2.7649,-1.8095,0;3.5746,-1.2227,0;1.789,1.1056,0;1.3844,-1.2663,0;
Duplicates	DB06944_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06944_t0.sdf