CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12271_p7 (10024)

Formula C₁₉H₂₂Cl₂N₃O₄

MW 427.31

InChIKey NTCCRGGIJNDEAB-TYJNHMTPNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.16

logP 2.2966

PSA 109.03

MR 109.021

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.78914

PM7_Total_Energy_ev -4906.9111

PM7_Electronic_Energy_ev -40811.55935

PM7_Dipole_Debye 9.60569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.57

PM7_LUMO_Energy_ev 1.001

PM7_COSMO_Area_square_ang 403.13

PM7_COSMO_Volue_cubic_ang 491.17

PM7_Electron_Affinity_ev -1.001

PM7_Ionization_Energy_ev 6.57

PM7_Energy_Gap_ev 7.571

PM7_Global_Hardness_ev 3.7855

PM7_Global_Softness_ev 0.2641658961828028

PM7_Chemical_Potential_ev -2.7845

PM7_Electronigativity_ev 2.7845

PM7_Back_Donation_Energy_ev -0.946375

PM7_Electrophilicity_ev 1.0240972460705322

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]ammonio]-4-methyl-pentanoate

SMILES c1c(cc(cc1Cl)Cl)Cn2cncc2CC(C(=O)[O-])[NH2+]C(C(=O)[O-])CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)[NH2+][C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C

InChI 1/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC19H22Cl2N3O4/h23H/q-1

InChI_3D 1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/p+1/t16-,17-/m0/s1

AuxInfo 1/1/N:12,13,16,1,2,3,15,4,14,5,19,6,7,8,9,18,17,11,10,27,28,20,22,21,24,26,23,25/E:(1,2)(4,5)(13,14)(20,21)(25,26)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNN+OOO-O-ClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d4;;;;;s6;s9;;s10s15;s11s16;s12s13s16;s4d5;s5s9s14;s17s18;d10;d11;s10;s11;s7;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;/rC:1.3622,4.0452,0;-.3729,4.0451,0;.4945,5.5478,0;;1.3131,.9519,0;.4976,3.5426,0;1.365,5.0452,0;-.3789,5.0503,0;-.3065,.9519,0;-2.5175,.618,0;-3.8026,3.1377,0;-5.7049,3.755,0;-6.9647,3.1125,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.0624,2.4952,0;-2.2089,1.5692,0;-4.1112,2.1865,0;-6.0136,2.8038,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-1.8481,-.1249,0;-4.472,3.8806,0;-3.4956,.4097,0;-2.8245,3.346,0;2.2317,5.544,0;-1.245,5.5502,0;1.7952,3.7952,0;-.8052,3.7938,0;.4959,6.0477,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2293,3.6007,0;-6.1805,3.9093,0;-5.5506,4.2306,0;-6.8104,3.588,0;-7.1191,2.6369,0;-7.4403,3.2668,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-4.9081,2.9707,0;-5.2167,2.0196,0;-2.0545,2.0448,0;-4.2655,1.7109,0;-6.1679,2.3282,0;-3.0057,2.3534,0;-3.3144,1.4023,0;

Duplicates DB12271_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.sdf

Formula	C₁₉H₂₂Cl₂N₃O₄
MW	427.31
InChIKey	NTCCRGGIJNDEAB-TYJNHMTPNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.16
logP	2.2966
PSA	109.03
MR	109.021
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.78914
PM7_Total_Energy_ev	-4906.9111
PM7_Electronic_Energy_ev	-40811.55935
PM7_Dipole_Debye	9.60569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.57
PM7_LUMO_Energy_ev	1.001
PM7_COSMO_Area_square_ang	403.13
PM7_COSMO_Volue_cubic_ang	491.17
PM7_Electron_Affinity_ev	-1.001
PM7_Ionization_Energy_ev	6.57
PM7_Energy_Gap_ev	7.571
PM7_Global_Hardness_ev	3.7855
PM7_Global_Softness_ev	0.2641658961828028
PM7_Chemical_Potential_ev	-2.7845
PM7_Electronigativity_ev	2.7845
PM7_Back_Donation_Energy_ev	-0.946375
PM7_Electrophilicity_ev	1.0240972460705322
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxylato-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]ammonio]-4-methyl-pentanoate
SMILES	c1c(cc(cc1Cl)Cl)Cn2cncc2CC(C(=O)[O-])[NH2+]C(C(=O)[O-])CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)[NH2+][C@H](C(=O)O)Cc1cncn1Cc1cc(Cl)cc(c1)Cl)C
InChI	1/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/p-1/fC19H22Cl2N3O4/h23H/q-1
InChI_3D	1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/p+1/t16-,17-/m0/s1
AuxInfo	1/1/N:12,13,16,1,2,3,15,4,14,5,19,6,7,8,9,18,17,11,10,27,28,20,22,21,24,26,23,25/E:(1,2)(4,5)(13,14)(20,21)(25,26)(27,28)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCNNN+OOO-O-ClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1s2;s1d3;d2s3;d4;;;;;s6;s9;;s10s15;s11s16;s12s13s16;s4d5;s5s9s14;s17s18;d10;d11;s10;s11;s7;s8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s22;s22;/rC:1.3622,4.0452,0;-.3729,4.0451,0;.4945,5.5478,0;;1.3131,.9519,0;.4976,3.5426,0;1.365,5.0452,0;-.3789,5.0503,0;-.3065,.9519,0;-2.5175,.618,0;-3.8026,3.1377,0;-5.7049,3.755,0;-6.9647,3.1125,0;.4992,2.5426,0;-1.2577,1.2606,0;-5.0624,2.4952,0;-2.2089,1.5692,0;-4.1112,2.1865,0;-6.0136,2.8038,0;1.0014,0,0;.5007,1.5426,0;-3.16,1.8779,0;-1.8481,-.1249,0;-4.472,3.8806,0;-3.4956,.4097,0;-2.8245,3.346,0;2.2317,5.544,0;-1.245,5.5502,0;1.7952,3.7952,0;-.8052,3.7938,0;.4959,6.0477,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.2293,3.6007,0;-6.1805,3.9093,0;-5.5506,4.2306,0;-6.8104,3.588,0;-7.1191,2.6369,0;-7.4403,3.2668,0;.9992,2.5434,0;-.0008,2.5418,0;-1.412,.785,0;-1.1034,1.7361,0;-4.9081,2.9707,0;-5.2167,2.0196,0;-2.0545,2.0448,0;-4.2655,1.7109,0;-6.1679,2.3282,0;-3.0057,2.3534,0;-3.3144,1.4023,0;
Duplicates	DB12271_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p7.sdf