CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13546_p0 (11302)

Formula C₂₁H₂₁ClN₄O₃

MW 412.88

InChIKey WZGBZLHGOVJDET-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.78

logP 5.0299

PSA 83.95

MR 114.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.64313

PM7_Total_Energy_ev -4755.95799

PM7_Electronic_Energy_ev -41418.26287

PM7_Dipole_Debye 2.03168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.704

PM7_COSMO_Area_square_ang 384.33

PM7_COSMO_Volue_cubic_ang 484.15

PM7_Electron_Affinity_ev 1.704

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.361

PM7_Global_Hardness_ev 3.6805

PM7_Global_Softness_ev 0.27170221437304715

PM7_Chemical_Potential_ev -5.3845

PM7_Electronigativity_ev 5.3845

PM7_Back_Donation_Energy_ev -0.920125

PM7_Electrophilicity_ev 3.938709448444505

OPENEYE_Name (2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitro-phenyl]methanone

SMILES c1ccc(c(c1)C(=O)c2cc(ccc2n3ccnc3CN(CC)CC)N(=O)=O)Cl

Canonical_SMILES CCN(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

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

AuxInfo 1/0/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)/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6171,4.1594,0;-4.4846,3.6618,0;-2.7496,3.6619,0;1.3659,3.0414,0;1.3644,4.0466,0;-4.4845,2.6566,0;-.3706,4.044,0;;-.3065,.9519,0;-2.7495,2.6567,0;-.3691,3.0388,0;.4992,2.5426,0;.4961,4.553,0;-3.617,2.149,0;1.3131,.9519,0;-1.882,2.1593,0;3.6345,3.5232,0;4.7005,.2272,0;2.2646,1.2597,0;3.4252,2.5453,0;3.9583,.8973,0;1.0014,0,0;.5007,1.5426,0;.4946,5.553,0;3.216,1.5674,0;-1.879,1.1593,0;1.3598,6.0543,0;-.3722,6.0517,0;-3.617,1.149,0;-3.6171,4.6594,0;-4.9172,3.9124,0;-2.3169,3.9125,0;1.7989,2.7915,0;1.7977,4.296,0;-4.9183,2.4079,0;-.8048,4.292,0;-.2944,-.4041,0;-.7821,1.1062,0;3.1455,3.6278,0;4.1234,3.4185,0;3.7391,4.0121,0;5.0356,.5983,0;4.3655,-.144,0;5.0717,-.1079,0;2.1107,1.7354,0;2.4184,.7839,0;3.9142,2.4407,0;2.9363,2.6499,0;3.6232,.5262,0;4.2933,1.2684,0;

Duplicates DB13546_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.sdf

Formula	C₂₁H₂₁ClN₄O₃
MW	412.88
InChIKey	WZGBZLHGOVJDET-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.78
logP	5.0299
PSA	83.95
MR	114.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.64313
PM7_Total_Energy_ev	-4755.95799
PM7_Electronic_Energy_ev	-41418.26287
PM7_Dipole_Debye	2.03168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.704
PM7_COSMO_Area_square_ang	384.33
PM7_COSMO_Volue_cubic_ang	484.15
PM7_Electron_Affinity_ev	1.704
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.361
PM7_Global_Hardness_ev	3.6805
PM7_Global_Softness_ev	0.27170221437304715
PM7_Chemical_Potential_ev	-5.3845
PM7_Electronigativity_ev	5.3845
PM7_Back_Donation_Energy_ev	-0.920125
PM7_Electrophilicity_ev	3.938709448444505
OPENEYE_Name	(2-chlorophenyl)-[2-[2-(diethylaminomethyl)imidazol-1-yl]-5-nitro-phenyl]methanone
SMILES	c1ccc(c(c1)C(=O)c2cc(ccc2n3ccnc3CN(CC)CC)N(=O)=O)Cl
Canonical_SMILES	CCN(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
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
AuxInfo	1/0/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)/CRV:26.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/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;/rC:-3.6171,4.1594,0;-4.4846,3.6618,0;-2.7496,3.6619,0;1.3659,3.0414,0;1.3644,4.0466,0;-4.4845,2.6566,0;-.3706,4.044,0;;-.3065,.9519,0;-2.7495,2.6567,0;-.3691,3.0388,0;.4992,2.5426,0;.4961,4.553,0;-3.617,2.149,0;1.3131,.9519,0;-1.882,2.1593,0;3.6345,3.5232,0;4.7005,.2272,0;2.2646,1.2597,0;3.4252,2.5453,0;3.9583,.8973,0;1.0014,0,0;.5007,1.5426,0;.4946,5.553,0;3.216,1.5674,0;-1.879,1.1593,0;1.3598,6.0543,0;-.3722,6.0517,0;-3.617,1.149,0;-3.6171,4.6594,0;-4.9172,3.9124,0;-2.3169,3.9125,0;1.7989,2.7915,0;1.7977,4.296,0;-4.9183,2.4079,0;-.8048,4.292,0;-.2944,-.4041,0;-.7821,1.1062,0;3.1455,3.6278,0;4.1234,3.4185,0;3.7391,4.0121,0;5.0356,.5983,0;4.3655,-.144,0;5.0717,-.1079,0;2.1107,1.7354,0;2.4184,.7839,0;3.9142,2.4407,0;2.9363,2.6499,0;3.6232,.5262,0;4.2933,1.2684,0;
Duplicates	DB13546_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13546_p0.sdf