CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17136_p7_t0 (13366)

Formula C₂₃H₁₇ClN₃O₃

MW 418.86

InChIKey WCXAUCDLLSWGQS-FVCBZEBGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.45

logP 2.9999

PSA 92.74

MR 114.402

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.27849

PM7_Total_Energy_ev -4757.41281

PM7_Electronic_Energy_ev -36494.02033

PM7_Dipole_Debye 14.26736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.181

PM7_LUMO_Energy_ev -5.969

PM7_COSMO_Area_square_ang 413.98

PM7_COSMO_Volue_cubic_ang 470.53

PM7_Electron_Affinity_ev 5.969

PM7_Ionization_Energy_ev 11.181

PM7_Energy_Gap_ev 5.212

PM7_Global_Hardness_ev 2.606

PM7_Global_Softness_ev 0.3837298541826554

PM7_Chemical_Potential_ev -8.575

PM7_Electronigativity_ev 8.575

PM7_Back_Donation_Energy_ev -0.6515

PM7_Electrophilicity_ev 14.107948004604758

OPENEYE_Name (3-chloro-1,4-dioxo-2-naphthyl)-[[4-(3-pyridylcarbamoyl)phenyl]methyl]ammonium

SMILES c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)[NH2+]Cc3ccc(cc3)C(=O)Nc4cccnc4

Canonical_SMILES O=C(c1ccc(cc1)C[NH2+]C1=C(Cl)C(=O)c2c(C1=O)cccc2)Nc1cccnc1

InChI 1/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/p+1/fC23H17ClN3O3/h26-27H/q+1

InChI_3D 1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/p+1

AuxInfo 1/1/N:2,1,3,10,5,4,8,9,6,7,11,23,12,16,15,17,14,13,21,20,19,18,22,30,24,26,25,28,27,29/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;d5s13;s6d7;s8d9;s10d12;s13;s14;s18;s19d20;s15;s16;d11s12;s17s22;s20s23;d18;d19;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s26;s26;/rC:11.2751,-2.5202,0;11.2738,-3.5259,0;-.8675,.4975,0;10.4079,-2.0212,0;10.4052,-4.0325,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;9.538,-2.5179,0;9.538,-3.5236,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;8.672,-2.0178,0;8.6719,-4.0291,0;7.8003,-2.5178,0;7.8003,-3.5235,0;2.5995,.495,0;6.0697,-1.5152,0;0,2.0104,0;1.7328,-.0038,0;6.935,-2.0165,0;8.6735,-1.0178,0;8.6733,-5.0291,0;2.601,1.495,0;6.9337,-4.0225,0;11.7081,-2.2702,0;11.7072,-3.7752,0;-1.3001,.2469,0;10.4087,-1.5212,0;10.4046,-4.5325,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3204,-1.0826,0;5.8191,-1.9479,0;1.7321,-.5038,0;6.6844,-2.4492,0;7.1857,-1.5839,0;

Duplicates DB17136_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.sdf

Formula	C₂₃H₁₇ClN₃O₃
MW	418.86
InChIKey	WCXAUCDLLSWGQS-FVCBZEBGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.45
logP	2.9999
PSA	92.74
MR	114.402
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.27849
PM7_Total_Energy_ev	-4757.41281
PM7_Electronic_Energy_ev	-36494.02033
PM7_Dipole_Debye	14.26736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.181
PM7_LUMO_Energy_ev	-5.969
PM7_COSMO_Area_square_ang	413.98
PM7_COSMO_Volue_cubic_ang	470.53
PM7_Electron_Affinity_ev	5.969
PM7_Ionization_Energy_ev	11.181
PM7_Energy_Gap_ev	5.212
PM7_Global_Hardness_ev	2.606
PM7_Global_Softness_ev	0.3837298541826554
PM7_Chemical_Potential_ev	-8.575
PM7_Electronigativity_ev	8.575
PM7_Back_Donation_Energy_ev	-0.6515
PM7_Electrophilicity_ev	14.107948004604758
OPENEYE_Name	(3-chloro-1,4-dioxo-2-naphthyl)-[[4-(3-pyridylcarbamoyl)phenyl]methyl]ammonium
SMILES	c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)[NH2+]Cc3ccc(cc3)C(=O)Nc4cccnc4
Canonical_SMILES	O=C(c1ccc(cc1)C[NH2+]C1=C(Cl)C(=O)c2c(C1=O)cccc2)Nc1cccnc1
InChI	1/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/p+1/fC23H17ClN3O3/h26-27H/q+1
InChI_3D	1S/C23H16ClN3O3/c24-19-20(22(29)18-6-2-1-5-17(18)21(19)28)26-12-14-7-9-15(10-8-14)23(30)27-16-4-3-11-25-13-16/h1-11,13,26H,12H2,(H,27,30)/p+1
AuxInfo	1/1/N:2,1,3,10,5,4,8,9,6,7,11,23,12,16,15,17,14,13,21,20,19,18,22,30,24,26,25,28,27,29/E:(7,8)(9,10)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOClHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;;d6;s7;d3;s3;;d4;d5s13;s6d7;s8d9;s10d12;s13;s14;s18;s19d20;s15;s16;d11s12;s17s22;s20s23;d18;d19;d22;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s23;s25;s26;s26;/rC:11.2751,-2.5202,0;11.2738,-3.5259,0;-.8675,.4975,0;10.4079,-2.0212,0;10.4052,-4.0325,0;4.3302,.495,0;3.4605,-1.0063,0;5.2,-.0089,0;4.3303,-1.5102,0;;-.8675,1.5027,0;.8675,1.5027,0;9.538,-2.5179,0;9.538,-3.5236,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;8.672,-2.0178,0;8.6719,-4.0291,0;7.8003,-2.5178,0;7.8003,-3.5235,0;2.5995,.495,0;6.0697,-1.5152,0;0,2.0104,0;1.7328,-.0038,0;6.935,-2.0165,0;8.6735,-1.0178,0;8.6733,-5.0291,0;2.601,1.495,0;6.9337,-4.0225,0;11.7081,-2.2702,0;11.7072,-3.7752,0;-1.3001,.2469,0;10.4087,-1.5212,0;10.4046,-4.5325,0;4.3302,.995,0;3.0268,-1.255,0;5.6326,.2418,0;4.3281,-2.0101,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.3204,-1.0826,0;5.8191,-1.9479,0;1.7321,-.5038,0;6.6844,-2.4492,0;7.1857,-1.5839,0;
Duplicates	DB17136_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17136_p7_t0.sdf