CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03370 (3655)

Formula C₁₅H₁₇Cl₂N₃O₂

MW 342.22

InChIKey HCJYSIGJDKNVRU-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.5438

PSA 81.14

MR 86.4807

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.1392

PM7_Total_Energy_ev -3755.13831

PM7_Electronic_Energy_ev -26978.89697

PM7_Dipole_Debye 7.45017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.828

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 335.54

PM7_COSMO_Volue_cubic_ang 393.85

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 9.828

PM7_Energy_Gap_ev 9.182

PM7_Global_Hardness_ev 4.591

PM7_Global_Softness_ev 0.21781746896101067

PM7_Chemical_Potential_ev -5.237

PM7_Electronigativity_ev 5.237

PM7_Back_Donation_Energy_ev -1.14775

PM7_Electrophilicity_ev 2.9869493574384665

OPENEYE_Name 1-[(1~{R},2~{S})-1-[2-(2,3-dichlorophenyl)ethyl]-2-hydroxy-propyl]imidazole-4-carboxamide

SMILES c1cc(c(c(c1)Cl)Cl)CCC(C(C)O)n2cc(nc2)C(=O)N

Canonical_SMILES C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O

InChI 1/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/f/h18H2

InChI_3D 1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

AuxInfo 1/1/N:11,1,2,3,12,13,4,5,15,6,7,9,14,8,10,21,22,18,16,17,20,19/F:m/rA:39cCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s9;;s6;s12;s13;s11s14;d5s9;s4s5s14;s10;d10;s15;s7;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s20;/rC:5.3059,1.4755,0;4.3059,1.474,0;5.8097,2.3394,0;;1.6196,0,0;3.8045,2.3453,0;5.3083,3.2106,0;4.3032,3.218,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;2.8045,2.3438,0;1.8045,2.3422,0;.8045,2.3407,0;-.1955,2.3392,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-.197,3.3392,0;5.8121,4.0745,0;3.8044,4.0847,0;5.5553,1.0422,0;4.0559,1.041,0;6.3097,2.338,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;

Duplicates DB03370

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.sdf

Formula	C₁₅H₁₇Cl₂N₃O₂
MW	342.22
InChIKey	HCJYSIGJDKNVRU-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.5438
PSA	81.14
MR	86.4807
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.1392
PM7_Total_Energy_ev	-3755.13831
PM7_Electronic_Energy_ev	-26978.89697
PM7_Dipole_Debye	7.45017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.828
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	335.54
PM7_COSMO_Volue_cubic_ang	393.85
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	9.828
PM7_Energy_Gap_ev	9.182
PM7_Global_Hardness_ev	4.591
PM7_Global_Softness_ev	0.21781746896101067
PM7_Chemical_Potential_ev	-5.237
PM7_Electronigativity_ev	5.237
PM7_Back_Donation_Energy_ev	-1.14775
PM7_Electrophilicity_ev	2.9869493574384665
OPENEYE_Name	1-[(1~{R},2~{S})-1-[2-(2,3-dichlorophenyl)ethyl]-2-hydroxy-propyl]imidazole-4-carboxamide
SMILES	c1cc(c(c(c1)Cl)Cl)CCC(C(C)O)n2cc(nc2)C(=O)N
Canonical_SMILES	C[C@@H]([C@H](n1cnc(c1)C(=O)N)CCc1cccc(c1Cl)Cl)O
InChI	1/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/f/h18H2
InChI_3D	1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1
AuxInfo	1/1/N:11,1,2,3,12,13,4,5,15,6,7,9,14,8,10,21,22,18,16,17,20,19/F:m/rA:39cCCCCCCCCCCCCCCCNNNOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s9;;s6;s12;s13;s11s14;d5s9;s4s5s14;s10;d10;s15;s7;s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s13;s13;s14;s15;s18;s18;s20;/rC:5.3059,1.4755,0;4.3059,1.474,0;5.8097,2.3394,0;;1.6196,0,0;3.8045,2.3453,0;5.3083,3.2106,0;4.3032,3.218,0;.3065,-.9519,0;-.2824,-1.7601,0;-1.1955,2.3376,0;2.8045,2.3438,0;1.8045,2.3422,0;.8045,2.3407,0;-.1955,2.3392,0;1.3079,-.9519,0;.8072,.5907,0;.1232,-2.6742,0;-1.2767,-1.6543,0;-.197,3.3392,0;5.8121,4.0745,0;3.8044,4.0847,0;5.5553,1.0422,0;4.0559,1.041,0;6.3097,2.338,0;-.4756,.1543,0;2.0953,.1539,0;-1.1962,2.8376,0;-1.1947,1.8376,0;-1.6955,2.3369,0;2.8053,1.8438,0;2.8038,2.8438,0;1.8053,1.8422,0;1.8038,2.8422,0;.8038,2.8407,0;-.1947,1.8392,0;.6204,-2.7271,0;-.1713,-3.0783,0;-.6304,3.5885,0;
Duplicates	DB03370
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03370.sdf