CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111432_s0_p0 (12452)

Formula C₁₉H₁₇N₃O₂

MW 319.36

InChIKey DDKWYWKPXNAXSP-AXPCQCINNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.7415

PSA 99.2

MR 95.5541

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.86107

PM7_Total_Energy_ev -3711.57896

PM7_Electronic_Energy_ev -26036.88767

PM7_Dipole_Debye 2.40272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.88

PM7_LUMO_Energy_ev -1.445

PM7_COSMO_Area_square_ang 350.17

PM7_COSMO_Volue_cubic_ang 378.2

PM7_Electron_Affinity_ev 1.445

PM7_Ionization_Energy_ev 8.88

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.5845872562205785

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

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

Canonical_SMILES OCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N

InChI 1/C19H17N3O2/c20-18(21)15-5-3-14-10-16(6-4-13(14)9-15)19(24)22-17-7-1-12(11-23)2-8-17/h1-10,23H,11H2,(H3,20,21)(H,22,24)/f/h20,22H,21H2

InChI_3D 1S/C19H17N3O2/c20-18(21)15-5-3-14-10-16(6-4-13(14)9-15)19(24)22-17-7-1-12(11-23)2-8-17/h1-10,23H,11H2,(H3,20,21)(H,22,24)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,20,21,22,24,23/E:(1,2)(7,8)(20,21)/F:m/E:(1,2)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;w17;s17;s16s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s24;/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;4.3391,2.5081,0;5.2056,1.0084,0;8.6776,5.0145,0;.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;3.906,2.758,0;8.6774,5.5145,0;

Duplicates CHEMBL111432_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.sdf

Formula	C₁₉H₁₇N₃O₂
MW	319.36
InChIKey	DDKWYWKPXNAXSP-AXPCQCINNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.7415
PSA	99.2
MR	95.5541
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.86107
PM7_Total_Energy_ev	-3711.57896
PM7_Electronic_Energy_ev	-26036.88767
PM7_Dipole_Debye	2.40272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.88
PM7_LUMO_Energy_ev	-1.445
PM7_COSMO_Area_square_ang	350.17
PM7_COSMO_Volue_cubic_ang	378.2
PM7_Electron_Affinity_ev	1.445
PM7_Ionization_Energy_ev	8.88
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.5845872562205785
OPENEYE_Name	6-carbamimidoyl-~{N}-[4-(hydroxymethyl)phenyl]naphthalene-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CO)C(=N)N
Canonical_SMILES	OCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=N)N
InChI	1/C19H17N3O2/c20-18(21)15-5-3-14-10-16(6-4-13(14)9-15)19(24)22-17-7-1-12(11-23)2-8-17/h1-10,23H,11H2,(H3,20,21)(H,22,24)/f/h20,22H,21H2
InChI_3D	1S/C19H17N3O2/c20-18(21)15-5-3-14-10-16(6-4-13(14)9-15)19(24)22-17-7-1-12(11-23)2-8-17/h1-10,23H,11H2,(H3,20,21)(H,22,24)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10,19,15,11,12,13,14,16,17,18,20,21,22,24,23/E:(1,2)(7,8)(20,21)/F:m/E:(1,2)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;w17;s17;s16s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s24;/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;4.3391,2.5081,0;5.2056,1.0084,0;8.6776,5.0145,0;.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;3.906,2.758,0;8.6774,5.5145,0;
Duplicates	CHEMBL111432_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p0.sdf