CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03572 (3851)

Formula C₁₈H₁₉N₃O₂

MW 309.37

InChIKey URGFTPMACWKJKU-SDRQFZCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.0017

PSA 81.14

MR 89.1597

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.50366

PM7_Total_Energy_ev -3616.0903

PM7_Electronic_Energy_ev -27348.38463

PM7_Dipole_Debye 7.5223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.807

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 327.98

PM7_COSMO_Volue_cubic_ang 379.03

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.807

PM7_Energy_Gap_ev 7.89

PM7_Global_Hardness_ev 3.945

PM7_Global_Softness_ev 0.2534854245880862

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -0.98625

PM7_Electrophilicity_ev 2.996076552598226

OPENEYE_Name 1-[(1~{R})-1-(hydroxymethyl)-3-(1-naphthyl)propyl]imidazole-4-carboxamide

SMILES c1ccc2c(c1)cccc2CCC(CO)n3cc(nc3)C(=O)N

Canonical_SMILES OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2

InChI 1/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/f/h19H2

InChI_3D 1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,7,5,15,16,8,17,9,10,12,18,11,13,14,21,19,20,23,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;s13;s12;s15;;s16s17;d9s13;s8s9s18;s14;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s21;s21;s23;/rC:5.3139,-.2576,0;4.3082,-.2565,0;5.3157,3.2172,0;5.8127,.6097,0;3.8014,.612,0;5.8158,2.3456,0;4.31,3.217,0;;1.6196,0,0;5.3159,1.4795,0;4.3102,1.4793,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;2.8045,2.3438,0;1.8045,2.3422,0;-.1955,2.3392,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-1.1955,2.3376,0;5.5641,-.6906,0;4.059,-.6899,0;5.5663,3.6499,0;6.3127,.609,0;3.3014,.6126,0;6.3158,2.345,0;4.0604,3.6502,0;-.4756,.1543,0;2.0953,.1539,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;-.1947,1.8392,0;-.1962,2.8392,0;.8038,2.8407,0;.6204,-2.7271,0;-.1713,-3.0783,0;-1.4448,1.9042,0;

Duplicates DB03572

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.sdf

Formula	C₁₈H₁₉N₃O₂
MW	309.37
InChIKey	URGFTPMACWKJKU-SDRQFZCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.0017
PSA	81.14
MR	89.1597
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.50366
PM7_Total_Energy_ev	-3616.0903
PM7_Electronic_Energy_ev	-27348.38463
PM7_Dipole_Debye	7.5223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.807
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	327.98
PM7_COSMO_Volue_cubic_ang	379.03
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.807
PM7_Energy_Gap_ev	7.89
PM7_Global_Hardness_ev	3.945
PM7_Global_Softness_ev	0.2534854245880862
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-0.98625
PM7_Electrophilicity_ev	2.996076552598226
OPENEYE_Name	1-[(1~{R})-1-(hydroxymethyl)-3-(1-naphthyl)propyl]imidazole-4-carboxamide
SMILES	c1ccc2c(c1)cccc2CCC(CO)n3cc(nc3)C(=O)N
Canonical_SMILES	OC[C@H](n1cnc(c1)C(=O)N)CCc1cccc2c1cccc2
InChI	1/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/f/h19H2
InChI_3D	1S/C18H19N3O2/c19-18(23)17-10-21(12-20-17)15(11-22)9-8-14-6-3-5-13-4-1-2-7-16(13)14/h1-7,10,12,15,22H,8-9,11H2,(H2,19,23)/t15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,7,5,15,16,8,17,9,10,12,18,11,13,14,21,19,20,23,22/F:m/rA:42cCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;;d4s6;d5s10;d7s11;d8;s13;s12;s15;;s16s17;d9s13;s8s9s18;s14;d14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s21;s21;s23;/rC:5.3139,-.2576,0;4.3082,-.2565,0;5.3157,3.2172,0;5.8127,.6097,0;3.8014,.612,0;5.8158,2.3456,0;4.31,3.217,0;;1.6196,0,0;5.3159,1.4795,0;4.3102,1.4793,0;3.8045,2.3453,0;.3065,-.9519,0;-.2824,-1.7601,0;2.8045,2.3438,0;1.8045,2.3422,0;-.1955,2.3392,0;.8045,2.3407,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-1.1955,2.3376,0;5.5641,-.6906,0;4.059,-.6899,0;5.5663,3.6499,0;6.3127,.609,0;3.3014,.6126,0;6.3158,2.345,0;4.0604,3.6502,0;-.4756,.1543,0;2.0953,.1539,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;-.1947,1.8392,0;-.1962,2.8392,0;.8038,2.8407,0;.6204,-2.7271,0;-.1713,-3.0783,0;-1.4448,1.9042,0;
Duplicates	DB03572
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03572.sdf