CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198151_p0_t1 (2541058)

Formula C₂₀H₂₁N₂O₄

MW 353.4

InChIKey NVXICAFYQZXJJF-RKPFOVFRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.39

logP 1.3056

PSA 100.41

MR 99.8074

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.61816

PM7_Total_Energy_ev -4285.33887

PM7_Electronic_Energy_ev -33049.62857

PM7_Dipole_Debye 14.99038

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.627

PM7_LUMO_Energy_ev -3.975

PM7_COSMO_Area_square_ang 375.81

PM7_COSMO_Volue_cubic_ang 420.83

PM7_Electron_Affinity_ev 3.975

PM7_Ionization_Energy_ev 11.627

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -7.801

PM7_Electronigativity_ev 7.801

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 7.95290133298484

OPENEYE_Name [2-hydroxy-5-[(~{Z})-(1,3,4-trioxo-5,6-dihydronaphthalen-2-ylidene)amino]phenyl]methyl-propyl-ammonium

SMILES c1cc(c(cc1N=c2c(=O)c3c(c(=O)c2=O)CCC=C3)C[NH2+]CCC)O

Canonical_SMILES CCC[NH2+]Cc1cc(ccc1O)/N=C/1C(=O)C(=O)C2=C(C1=O)C=CCC2

InChI 1/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3,5,7-8,10,21,23H,2,4,6,9,11H2,1H3/p+1/fC20H21N2O4/h21H/q+1

InChI_3D 1S/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3,5,7-8,10,21,23H,2,4,6,9,11H2,1H3/p+1/b22-17-

AuxInfo 1/1/N:17,19,8,15,7,16,1,2,20,3,18,4,5,9,10,6,11,12,13,14,22,21,26,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;d9;;s9s11;s10;s11s13;s8;s10s15;;s4;s17;s19;s5w11;s18s20;d12;d13;d14;s6;s1;s2;s3;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s26;/rC:-2.3806,1.3716,0;-3.2519,1.873,0;-3.246,-.1321,0;-4.1172,.3692,0;-2.3821,.3716,0;-4.1246,1.3743,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;-8.4364,-2.1497,0;-4.9811,-.1346,0;-7.5726,-1.6459,0;-6.7087,-1.1421,0;-.8653,-.5012,0;-5.8449,-.6383,0;.8676,-1.4978,0;.8679,2.5135,0;-.8675,1.5032,0;-4.9913,1.8731,0;-1.9476,1.6216,0;-3.2511,2.373,0;-3.2445,-.6321,0;2.6037,-.9989,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;-8.6883,-1.7178,0;-8.1845,-2.5816,0;-8.8683,-2.4016,0;-5.2329,.2974,0;-4.7292,-.5665,0;-7.3207,-2.0778,0;-7.8244,-1.214,0;-6.4568,-1.574,0;-6.9606,-.7102,0;-6.0968,-.2064,0;-5.593,-1.0703,0;-4.992,2.3731,0;

Duplicates CHEMBL5198151_p0_t1;CHEMBL5198151_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.sdf

Formula	C₂₀H₂₁N₂O₄
MW	353.4
InChIKey	NVXICAFYQZXJJF-RKPFOVFRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.39
logP	1.3056
PSA	100.41
MR	99.8074
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.61816
PM7_Total_Energy_ev	-4285.33887
PM7_Electronic_Energy_ev	-33049.62857
PM7_Dipole_Debye	14.99038
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.627
PM7_LUMO_Energy_ev	-3.975
PM7_COSMO_Area_square_ang	375.81
PM7_COSMO_Volue_cubic_ang	420.83
PM7_Electron_Affinity_ev	3.975
PM7_Ionization_Energy_ev	11.627
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-7.801
PM7_Electronigativity_ev	7.801
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	7.95290133298484
OPENEYE_Name	[2-hydroxy-5-[(~{Z})-(1,3,4-trioxo-5,6-dihydronaphthalen-2-ylidene)amino]phenyl]methyl-propyl-ammonium
SMILES	c1cc(c(cc1N=c2c(=O)c3c(c(=O)c2=O)CCC=C3)C[NH2+]CCC)O
Canonical_SMILES	CCC[NH2+]Cc1cc(ccc1O)/N=C/1C(=O)C(=O)C2=C(C1=O)C=CCC2
InChI	1/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3,5,7-8,10,21,23H,2,4,6,9,11H2,1H3/p+1/fC20H21N2O4/h21H/q+1
InChI_3D	1S/C20H20N2O4/c1-2-9-21-11-12-10-13(7-8-16(12)23)22-17-18(24)14-5-3-4-6-15(14)19(25)20(17)26/h3,5,7-8,10,21,23H,2,4,6,9,11H2,1H3/p+1/b22-17-
AuxInfo	1/1/N:17,19,8,15,7,16,1,2,20,3,18,4,5,9,10,6,11,12,13,14,22,21,26,23,24,25/F:m/rA:47nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s7;d9;;s9s11;s10;s11s13;s8;s10s15;;s4;s17;s19;s5w11;s18s20;d12;d13;d14;s6;s1;s2;s3;s7;s8;s15;s15;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s26;/rC:-2.3806,1.3716,0;-3.2519,1.873,0;-3.246,-.1321,0;-4.1172,.3692,0;-2.3821,.3716,0;-4.1246,1.3743,0;2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;1.7358,1.0057,0;;.8679,-.4978,0;.8679,1.5135,0;0,1.0057,0;3.4735,1.0079,0;2.6012,1.5124,0;-8.4364,-2.1497,0;-4.9811,-.1346,0;-7.5726,-1.6459,0;-6.7087,-1.1421,0;-.8653,-.5012,0;-5.8449,-.6383,0;.8676,-1.4978,0;.8679,2.5135,0;-.8675,1.5032,0;-4.9913,1.8731,0;-1.9476,1.6216,0;-3.2511,2.373,0;-3.2445,-.6321,0;2.6037,-.9989,0;3.9078,-.2479,0;3.6445,1.4777,0;3.966,.9214,0;2.2783,1.8942,0;2.922,1.8959,0;-8.6883,-1.7178,0;-8.1845,-2.5816,0;-8.8683,-2.4016,0;-5.2329,.2974,0;-4.7292,-.5665,0;-7.3207,-2.0778,0;-7.8244,-1.214,0;-6.4568,-1.574,0;-6.9606,-.7102,0;-6.0968,-.2064,0;-5.593,-1.0703,0;-4.992,2.3731,0;
Duplicates	CHEMBL5198151_p0_t1;CHEMBL5198151_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198151_p0_t1.sdf