CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07076_s0_p0 (6431)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey FWTQOPWAMQXIMI-SJDZVAOFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.5706

PSA 88.2

MR 113.032

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.2426

PM7_Total_Energy_ev -4284.0966

PM7_Electronic_Energy_ev -33980.90372

PM7_Dipole_Debye 3.8479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.749

PM7_LUMO_Energy_ev -1.296

PM7_COSMO_Area_square_ang 405.51

PM7_COSMO_Volue_cubic_ang 451.61

PM7_Electron_Affinity_ev 1.296

PM7_Ionization_Energy_ev 8.749

PM7_Energy_Gap_ev 7.453

PM7_Global_Hardness_ev 3.7265

PM7_Global_Softness_ev 0.26834831611431637

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -0.931625

PM7_Electrophilicity_ev 3.384611062659332

OPENEYE_Name 6-carbamimidoyl-~{N}-[3-(cyclopentoxy)phenyl]naphthalene-2-carboxamide

SMILES c1cc(cc(c1)OC2CCCC2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

Canonical_SMILES O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1

InChI 1/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)/f/h24,26H,25H2

InChI_3D 1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)

AuxInfo 1/1/N:19,20,1,6,21,22,7,2,3,4,5,8,9,10,11,12,13,14,15,23,16,17,18,24,25,26,27,28/E:(1,2)(5,6)(24,25)/F:m/E:(1,2)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;w17;s17;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;/rC:6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;10.732,2.5786,0;10.9402,3.5584,0;9.7364,2.4716,0;10.0694,4.0589,0;9.3299,3.3853,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;11.2293,2.5268,0;10.7328,2.0786,0;11.143,4.0154,0;11.4159,3.4042,0;9.841,1.9827,0;9.2609,2.3168,0;9.6963,4.3918,0;10.3619,4.4643,0;9.0345,3.7887,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;

Duplicates DB07076_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	FWTQOPWAMQXIMI-SJDZVAOFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.5706
PSA	88.2
MR	113.032
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.2426
PM7_Total_Energy_ev	-4284.0966
PM7_Electronic_Energy_ev	-33980.90372
PM7_Dipole_Debye	3.8479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.749
PM7_LUMO_Energy_ev	-1.296
PM7_COSMO_Area_square_ang	405.51
PM7_COSMO_Volue_cubic_ang	451.61
PM7_Electron_Affinity_ev	1.296
PM7_Ionization_Energy_ev	8.749
PM7_Energy_Gap_ev	7.453
PM7_Global_Hardness_ev	3.7265
PM7_Global_Softness_ev	0.26834831611431637
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-0.931625
PM7_Electrophilicity_ev	3.384611062659332
OPENEYE_Name	6-carbamimidoyl-~{N}-[3-(cyclopentoxy)phenyl]naphthalene-2-carboxamide
SMILES	c1cc(cc(c1)OC2CCCC2)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
Canonical_SMILES	O=C(c1ccc2c(c1)ccc(c2)C(=N)N)Nc1cccc(c1)OC1CCCC1
InChI	1/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)/f/h24,26H,25H2
InChI_3D	1S/C23H23N3O2/c24-22(25)17-10-8-16-13-18(11-9-15(16)12-17)23(27)26-19-4-3-7-21(14-19)28-20-5-1-2-6-20/h3-4,7-14,20H,1-2,5-6H2,(H3,24,25)(H,26,27)
AuxInfo	1/1/N:19,20,1,6,21,22,7,2,3,4,5,8,9,10,11,12,13,14,15,23,16,17,18,24,25,26,27,28/E:(1,2)(5,6)(24,25)/F:m/E:(1,2)(5,6)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s3s8;s2s9d11;s4d8;s5d9;s6d10;d7s10;s13;s14;;s19;s19;s20;s21s22;w17;s17;s15s18;d18;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s26;/rC:6.0699,4.5124,0;.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;5.2062,4.0084,0;6.9413,4.0113,0;.8679,-.4978,0;2.6012,1.5124,0;6.0764,2.5073,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;5.205,3.0084,0;6.949,3.0062,0;-.8653,-.5012,0;4.3394,1.5081,0;10.732,2.5786,0;10.9402,3.5584,0;9.7364,2.4716,0;10.0694,4.0589,0;9.3299,3.3853,0;-.8639,-1.5012,0;-1.732,-.0025,0;4.3391,2.5081,0;5.2056,1.0084,0;7.8159,2.5077,0;6.0683,5.0124,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;4.7728,4.2577,0;7.3732,4.2633,0;.8677,-.9978,0;2.5999,2.0124,0;6.0758,2.0073,0;11.2293,2.5268,0;10.7328,2.0786,0;11.143,4.0154,0;11.4159,3.4042,0;9.841,1.9827,0;9.2609,2.3168,0;9.6963,4.3918,0;10.3619,4.4643,0;9.0345,3.7887,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;3.906,2.758,0;
Duplicates	DB07076_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07076_s0_p0.sdf