CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02398_s0_p0 (2665)

Formula C₁₉H₁₈N₄O

MW 318.38

InChIKey NLBDETRVUYOIHQ-FPTGWPNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.7

logP 4.4082

PSA 104.99

MR 97.0997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.80913

PM7_Total_Energy_ev -3616.0172

PM7_Electronic_Energy_ev -25958.82425

PM7_Dipole_Debye 5.03067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.938

PM7_LUMO_Energy_ev -1.323

PM7_COSMO_Area_square_ang 353.29

PM7_COSMO_Volue_cubic_ang 382.13

PM7_Electron_Affinity_ev 1.323

PM7_Ionization_Energy_ev 8.938

PM7_Energy_Gap_ev 7.615

PM7_Global_Hardness_ev 3.8075

PM7_Global_Softness_ev 0.262639527248851

PM7_Chemical_Potential_ev -5.1305

PM7_Electronigativity_ev 5.1305

PM7_Back_Donation_Energy_ev -0.951875

PM7_Electrophilicity_ev 3.456602790544977

OPENEYE_Name ~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-naphthalene-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CN)C(=N)N

Canonical_SMILES NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/f/h21,23H,22H2

InChI_3D 1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,22,20,21,23,24/E:(1,2)(7,8)(21,22)/F:m/E:(1,2)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;w17;s17;s19;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s22;s23;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.949,3.014,0;6.0811,4.5163,0;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;6.9458,4.014,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8117,4.5143,0;-.8639,-1.5012,0;-1.732,-.0025,0;8.6776,5.0145,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3824,2.7648,0;6.0817,5.0163,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;7.5616,4.9472,0;8.0618,4.0813,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;8.6774,5.5145,0;9.1107,4.7646,0;3.906,2.758,0;

Duplicates DB02398_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.sdf

Formula	C₁₉H₁₈N₄O
MW	318.38
InChIKey	NLBDETRVUYOIHQ-FPTGWPNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.7
logP	4.4082
PSA	104.99
MR	97.0997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.80913
PM7_Total_Energy_ev	-3616.0172
PM7_Electronic_Energy_ev	-25958.82425
PM7_Dipole_Debye	5.03067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.938
PM7_LUMO_Energy_ev	-1.323
PM7_COSMO_Area_square_ang	353.29
PM7_COSMO_Volue_cubic_ang	382.13
PM7_Electron_Affinity_ev	1.323
PM7_Ionization_Energy_ev	8.938
PM7_Energy_Gap_ev	7.615
PM7_Global_Hardness_ev	3.8075
PM7_Global_Softness_ev	0.262639527248851
PM7_Chemical_Potential_ev	-5.1305
PM7_Electronigativity_ev	5.1305
PM7_Back_Donation_Energy_ev	-0.951875
PM7_Electrophilicity_ev	3.456602790544977
OPENEYE_Name	~{N}-[4-(aminomethyl)phenyl]-6-carbamimidoyl-naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CN)C(=N)N
Canonical_SMILES	NCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)/f/h21,23H,22H2
InChI_3D	1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,22,20,21,23,24/E:(1,2)(7,8)(21,22)/F:m/E:(1,2)(7,8)/rA:42nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;w17;s17;s19;s16s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s22;s23;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;6.949,3.014,0;6.0811,4.5163,0;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;6.9458,4.014,0;5.205,3.0084,0;-.8653,-.5012,0;4.3394,1.5081,0;7.8117,4.5143,0;-.8639,-1.5012,0;-1.732,-.0025,0;8.6776,5.0145,0;4.3391,2.5081,0;5.2056,1.0084,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;7.3824,2.7648,0;6.0817,5.0163,0;6.0802,2.0112,0;4.7783,4.2647,0;.8677,-.9978,0;2.5999,2.0124,0;7.5616,4.9472,0;8.0618,4.0813,0;-1.2966,-1.7518,0;-1.7328,.4975,0;-2.1647,-.2531,0;8.6774,5.5145,0;9.1107,4.7646,0;3.906,2.758,0;
Duplicates	DB02398_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02398_s0_p0.sdf