CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111432_s0_p7 (12453)

Formula C₁₉H₁₈N₃O₂

MW 320.37

InChIKey DDKWYWKPXNAXSP-YQQVKQIYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 3.9557

PSA 101.37

MR 96.5168

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.94729

PM7_Total_Energy_ev -3719.12974

PM7_Electronic_Energy_ev -26355.05525

PM7_Dipole_Debye 28.33636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -4.93

PM7_COSMO_Area_square_ang 352.15

PM7_COSMO_Volue_cubic_ang 380.31

PM7_Electron_Affinity_ev 4.93

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 5.601

PM7_Global_Hardness_ev 2.8005

PM7_Global_Softness_ev 0.35707909301910373

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -0.700125

PM7_Electrophilicity_ev 10.669635823960007

OPENEYE_Name [amino-[6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium

SMILES c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CO)C(=[NH2+])N

Canonical_SMILES OCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC19H18N3O2/h22H,20-21H2/q+1

InChI_3D 1S/C19H18N3O2/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,11,20-21H2,(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:m/rA:42nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;d17;s17;s16s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s24;s20;/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;-.4305,-1.7506,0;

Duplicates CHEMBL111432_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.sdf

Formula	C₁₉H₁₈N₃O₂
MW	320.37
InChIKey	DDKWYWKPXNAXSP-YQQVKQIYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	3.9557
PSA	101.37
MR	96.5168
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.94729
PM7_Total_Energy_ev	-3719.12974
PM7_Electronic_Energy_ev	-26355.05525
PM7_Dipole_Debye	28.33636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-4.93
PM7_COSMO_Area_square_ang	352.15
PM7_COSMO_Volue_cubic_ang	380.31
PM7_Electron_Affinity_ev	4.93
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	5.601
PM7_Global_Hardness_ev	2.8005
PM7_Global_Softness_ev	0.35707909301910373
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-0.700125
PM7_Electrophilicity_ev	10.669635823960007
OPENEYE_Name	[amino-[6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-naphthyl]methylene]ammonium
SMILES	c1cc(cc2c1cc(cc2)C(=O)Nc3ccc(cc3)CO)C(=[NH2+])N
Canonical_SMILES	OCc1ccc(cc1)NC(=O)c1ccc2c(c1)ccc(c2)C(=[NH2])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)/p+1/fC19H18N3O2/h22H,20-21H2/q+1
InChI_3D	1S/C19H18N3O2/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,11,20-21H2,(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:m/rA:42nCCCCCCCCCCCCCCCCCCCN+NNOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;;;s2s9;s1s10d11;s3d9;s4d10;s5d6;s7d8;s13;s14;s15;d17;s17;s16s18;d18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s21;s21;s22;s24;s20;/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;-.4305,-1.7506,0;
Duplicates	CHEMBL111432_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111432_s0_p7.sdf