CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08009_p7_t0 (7524)

Formula C₂₂H₂₈ClN₄O₂

MW 415.94

InChIKey XPLJEFSRINKZLC-PAISGUFJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 2.961

PSA 78.43

MR 122.616

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.61801

PM7_Total_Energy_ev -4676.73313

PM7_Electronic_Energy_ev -39728.17908

PM7_Dipole_Debye 25.00626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.614

PM7_LUMO_Energy_ev -3.406

PM7_COSMO_Area_square_ang 438.07

PM7_COSMO_Volue_cubic_ang 504.89

PM7_Electron_Affinity_ev 3.406

PM7_Ionization_Energy_ev 10.614

PM7_Energy_Gap_ev 7.208

PM7_Global_Hardness_ev 3.604

PM7_Global_Softness_ev 0.27746947835738067

PM7_Chemical_Potential_ev -7.01

PM7_Electronigativity_ev 7.01

PM7_Back_Donation_Energy_ev -0.901

PM7_Electrophilicity_ev 6.817438956714762

OPENEYE_Name 2-[[5-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrole-3-carbonyl]amino]ethyl-diethyl-ammonium

SMILES c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NCC[NH+](CC)CC)C)Cl

Canonical_SMILES CC[NH+](CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(Cl)cc2)CC

InChI 1/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/p+1/fC22H28ClN4O2/h24,26-27H/q+1

InChI_3D 1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/p+1/b17-12-

AuxInfo 1/1/N:17,18,15,16,19,20,2,1,21,22,3,13,6,10,8,4,11,7,9,5,12,14,29,25,23,24,26,27,28/E:(1,2)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;;s17;s18;;s21;s9s10;s7s12;s14s21;s19s20s22;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;;1.8317,-2.564,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;3.5524,-8.8207,0;1.3544,-10.6008,0;2.5579,-8.7162,0;1.4589,-9.6062,0;1.7723,-6.6226,0;1.6679,-7.6172,0;.8325,-2.46,0;2.6938,1.3169,0;1.8768,-5.6281,0;1.5634,-8.6117,0;4.2858,.5024,0;.1543,-5.4471,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.6047,-8.3234,0;3.5002,-9.3179,0;4.0497,-8.8729,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3022,-11.098,0;2.5057,-9.2135,0;2.6101,-8.2189,0;.9616,-9.554,0;1.9561,-9.6585,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;1.0661,-8.5595,0;

Duplicates DB08009_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.sdf

Formula	C₂₂H₂₈ClN₄O₂
MW	415.94
InChIKey	XPLJEFSRINKZLC-PAISGUFJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	2.961
PSA	78.43
MR	122.616
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.61801
PM7_Total_Energy_ev	-4676.73313
PM7_Electronic_Energy_ev	-39728.17908
PM7_Dipole_Debye	25.00626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.614
PM7_LUMO_Energy_ev	-3.406
PM7_COSMO_Area_square_ang	438.07
PM7_COSMO_Volue_cubic_ang	504.89
PM7_Electron_Affinity_ev	3.406
PM7_Ionization_Energy_ev	10.614
PM7_Energy_Gap_ev	7.208
PM7_Global_Hardness_ev	3.604
PM7_Global_Softness_ev	0.27746947835738067
PM7_Chemical_Potential_ev	-7.01
PM7_Electronigativity_ev	7.01
PM7_Back_Donation_Energy_ev	-0.901
PM7_Electrophilicity_ev	6.817438956714762
OPENEYE_Name	2-[[5-[(~{Z})-(5-chloro-2-oxo-indolin-3-ylidene)methyl]-2,4-dimethyl-1~{H}-pyrrole-3-carbonyl]amino]ethyl-diethyl-ammonium
SMILES	c1cc(cc2c1NC(=O)C2=Cc3c(c(c([nH]3)C)C(=O)NCC[NH+](CC)CC)C)Cl
Canonical_SMILES	CC[NH+](CCNC(=O)c1c(C)[nH]c(c1C)/C=C/1C(=O)Nc2c1cc(Cl)cc2)CC
InChI	1/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/p+1/fC22H28ClN4O2/h24,26-27H/q+1
InChI_3D	1S/C22H27ClN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/p+1/b17-12-
AuxInfo	1/1/N:17,18,15,16,19,20,2,1,21,22,3,13,6,10,8,4,11,7,9,5,12,14,29,25,23,24,26,27,28/E:(1,2)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;s5;s1d4;s2d3;d6;d5;s4;s11;s9w11;s5;s6;s10;;;s17;s18;;s21;s9s10;s7s12;s14s21;s19s20s22;d12;d14;s8;s1;s2;s3;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.1723,-4.0458,0;2.0389,-3.5439,0;1.736,1.0058,0;;1.8317,-2.564,0;.43,-3.3758,0;2.6938,-.3125,0;3.2858,.5023,0;3.0028,-1.2636,0;1.0678,-5.0404,0;2.9525,-3.9505,0;-.5477,-3.5855,0;3.5524,-8.8207,0;1.3544,-10.6008,0;2.5579,-8.7162,0;1.4589,-9.6062,0;1.7723,-6.6226,0;1.6679,-7.6172,0;.8325,-2.46,0;2.6938,1.3169,0;1.8768,-5.6281,0;1.5634,-8.6117,0;4.2858,.5024,0;.1543,-5.4471,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.4918,-1.3676,0;2.7492,-4.4073,0;3.1558,-3.4937,0;3.4093,-4.1538,0;-.4429,-4.0743,0;-.6526,-3.0966,0;-1.0366,-3.6903,0;3.6047,-8.3234,0;3.5002,-9.3179,0;4.0497,-8.8729,0;1.8517,-10.653,0;.8571,-10.5485,0;1.3022,-11.098,0;2.5057,-9.2135,0;2.6101,-8.2189,0;.9616,-9.554,0;1.9561,-9.6585,0;1.2751,-6.5704,0;2.2696,-6.6749,0;2.1651,-7.6694,0;1.1706,-7.5649,0;.5813,-2.0277,0;2.8483,1.7924,0;2.3336,-5.4247,0;1.0661,-8.5595,0;
Duplicates	DB08009_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08009_p7_t0.sdf