CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13546_p7 (11303)

Formula C₂₁H₂₂ClN₄O₃

MW 413.88

InChIKey WZGBZLHGOVJDET-FENMGFNXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 3.6128

PSA 85.15

MR 115.618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 165.96066

PM7_Total_Energy_ev -4763.62822

PM7_Electronic_Energy_ev -42053.16459

PM7_Dipole_Debye 7.51427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.644

PM7_LUMO_Energy_ev -4.692

PM7_COSMO_Area_square_ang 383.9

PM7_COSMO_Volue_cubic_ang 482.03

PM7_Electron_Affinity_ev 4.692

PM7_Ionization_Energy_ev 12.644

PM7_Energy_Gap_ev 7.952

PM7_Global_Hardness_ev 3.976

PM7_Global_Softness_ev 0.2515090543259557

PM7_Chemical_Potential_ev -8.668

PM7_Electronigativity_ev 8.668

PM7_Back_Donation_Energy_ev -0.994

PM7_Electrophilicity_ev 9.448468812877264

OPENEYE_Name [1-[2-(2-chlorobenzoyl)-4-nitro-phenyl]imidazol-2-yl]methyl-diethyl-ammonium

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2n3ccnc3C[NH+](CC)CC)N(=O)=O)Cl

Canonical_SMILES CC[NH+](Cc1nccn1c1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O)CC

InChI 1/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3/p+1/fC21H22ClN4O3/h24H/q+1

InChI_3D 1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3/p+1

AuxInfo 1/1/N:17,18,20,21,1,2,3,6,5,4,8,9,7,19,13,10,11,14,12,15,16,29,22,25,23,24,26,27,28/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:26.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d8;d3;s7;s4d11;s5d7;d6s10;;s10s11;;;s15;s17;s18;s8d15;s9s12s15;s13;s19s20s21;d16;d24;d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-3.6205,5.6593,0;-4.4879,5.1618,0;-2.7529,5.1619,0;1.3648,3.7914,0;1.3632,4.7966,0;-4.4879,4.1566,0;-.3718,4.794,0;;-.3065,.9519,0;-2.7529,4.1567,0;-.3702,3.7888,0;.498,3.2926,0;.495,5.303,0;-3.6204,3.6489,0;1.3131,.9519,0;-1.2348,3.2862,0;3.8315,-.3355,0;3.8597,2.8266,0;2.2646,1.2597,0;3.5238,.6159,0;2.9083,2.5189,0;1.0014,0,0;.5007,1.5426,0;.4934,6.303,0;3.216,1.5674,0;-1.2318,2.2862,0;1.3587,6.8043,0;-.3734,6.8017,0;-3.6204,2.6489,0;-3.6205,6.1593,0;-4.9206,5.4124,0;-2.3203,5.4125,0;1.7978,3.5415,0;1.7966,5.046,0;-4.9217,3.9079,0;-.8059,5.042,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3558,-.4894,0;4.3073,-.1816,0;3.9854,-.8113,0;4.0136,2.3509,0;3.7059,3.3024,0;4.3355,2.9805,0;2.4184,.7839,0;2.1107,1.7354,0;3.9995,.7698,0;3.0481,.4621,0;2.4325,2.365,0;2.7544,2.9946,0;3.6918,1.7213,0;

Duplicates DB13546_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.sdf

Formula	C₂₁H₂₂ClN₄O₃
MW	413.88
InChIKey	WZGBZLHGOVJDET-FENMGFNXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	3.6128
PSA	85.15
MR	115.618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	165.96066
PM7_Total_Energy_ev	-4763.62822
PM7_Electronic_Energy_ev	-42053.16459
PM7_Dipole_Debye	7.51427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.644
PM7_LUMO_Energy_ev	-4.692
PM7_COSMO_Area_square_ang	383.9
PM7_COSMO_Volue_cubic_ang	482.03
PM7_Electron_Affinity_ev	4.692
PM7_Ionization_Energy_ev	12.644
PM7_Energy_Gap_ev	7.952
PM7_Global_Hardness_ev	3.976
PM7_Global_Softness_ev	0.2515090543259557
PM7_Chemical_Potential_ev	-8.668
PM7_Electronigativity_ev	8.668
PM7_Back_Donation_Energy_ev	-0.994
PM7_Electrophilicity_ev	9.448468812877264
OPENEYE_Name	[1-[2-(2-chlorobenzoyl)-4-nitro-phenyl]imidazol-2-yl]methyl-diethyl-ammonium
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2n3ccnc3C[NH+](CC)CC)N(=O)=O)Cl
Canonical_SMILES	CC[NH+](Cc1nccn1c1ccc(cc1C(=O)c1ccccc1Cl)N(=O)=O)CC
InChI	1/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3/p+1/fC21H22ClN4O3/h24H/q+1
InChI_3D	1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3/p+1
AuxInfo	1/1/N:17,18,20,21,1,2,3,6,5,4,8,9,7,19,13,10,11,14,12,15,16,29,22,25,23,24,26,27,28/E:(1,2)(3,4)(28,29)/F:m/E:m/CRV:26.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;d8;d3;s7;s4d11;s5d7;d6s10;;s10s11;;;s15;s17;s18;s8d15;s9s12s15;s13;s19s20s21;d16;d24;d24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;/rC:-3.6205,5.6593,0;-4.4879,5.1618,0;-2.7529,5.1619,0;1.3648,3.7914,0;1.3632,4.7966,0;-4.4879,4.1566,0;-.3718,4.794,0;;-.3065,.9519,0;-2.7529,4.1567,0;-.3702,3.7888,0;.498,3.2926,0;.495,5.303,0;-3.6204,3.6489,0;1.3131,.9519,0;-1.2348,3.2862,0;3.8315,-.3355,0;3.8597,2.8266,0;2.2646,1.2597,0;3.5238,.6159,0;2.9083,2.5189,0;1.0014,0,0;.5007,1.5426,0;.4934,6.303,0;3.216,1.5674,0;-1.2318,2.2862,0;1.3587,6.8043,0;-.3734,6.8017,0;-3.6204,2.6489,0;-3.6205,6.1593,0;-4.9206,5.4124,0;-2.3203,5.4125,0;1.7978,3.5415,0;1.7966,5.046,0;-4.9217,3.9079,0;-.8059,5.042,0;-.2944,-.4041,0;-.7821,1.1062,0;3.3558,-.4894,0;4.3073,-.1816,0;3.9854,-.8113,0;4.0136,2.3509,0;3.7059,3.3024,0;4.3355,2.9805,0;2.4184,.7839,0;2.1107,1.7354,0;3.9995,.7698,0;3.0481,.4621,0;2.4325,2.365,0;2.7544,2.9946,0;3.6918,1.7213,0;
Duplicates	DB13546_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p7.sdf