CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01977_s0_p0 (2224)

Formula C₁₈H₁₅N₃O

MW 289.34

InChIKey AECPTICWHONWNW-RNECZCFCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 4.2492

PSA 78.97

MR 89.4263

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 53.00373

PM7_Total_Energy_ev -3266.38787

PM7_Electronic_Energy_ev -22459.12212

PM7_Dipole_Debye 2.83414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.951

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 320.55

PM7_COSMO_Volue_cubic_ang 345.55

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.951

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 3.4157827377070564

OPENEYE_Name 6-carbamimidoyl-~{N}-phenyl-naphthalene-2-carboxamide

SMILES c1ccc(cc1)NC(=O)c2ccc3cc(ccc3c2)C(=N)N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1

InChI 1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/f/h19,21H,20H2

InChI_3D 1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)

AuxInfo 1/1/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s21;/rC:6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0786,2.5112,0;5.2107,4.0135,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;

Duplicates DB01977_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.sdf

Formula	C₁₈H₁₅N₃O
MW	289.34
InChIKey	AECPTICWHONWNW-RNECZCFCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	4.2492
PSA	78.97
MR	89.4263
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	53.00373
PM7_Total_Energy_ev	-3266.38787
PM7_Electronic_Energy_ev	-22459.12212
PM7_Dipole_Debye	2.83414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.951
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	320.55
PM7_COSMO_Volue_cubic_ang	345.55
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.951
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	3.4157827377070564
OPENEYE_Name	6-carbamimidoyl-~{N}-phenyl-naphthalene-2-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2ccc3cc(ccc3c2)C(=N)N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1ccccc1
InChI	1/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)/f/h19,21H,20H2
InChI_3D	1S/C18H15N3O/c19-17(20)14-8-6-13-11-15(9-7-12(13)10-14)18(22)21-16-4-2-1-3-5-16/h1-11H,(H3,19,20)(H,21,22)
AuxInfo	1/1/N:1,2,3,8,9,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(4,5)(19,20)/F:m/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;s5s10;s4s11d12;s6d10;s7d11;d8s9;s14;s15;w17;s17;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s20;s20;s21;/rC:6.9458,4.014,0;6.949,3.014,0;6.0811,4.5163,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.0786,2.5112,0;5.2107,4.0135,0;.8679,-.4978,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.3787,4.2642,0;7.3824,2.7648,0;6.0817,5.0163,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;
Duplicates	DB01977_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01977_s0_p0.sdf