CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12271_p0 (10023)

Formula C₁₉H₂₃Cl₂N₃O₄

MW 428.31

InChIKey NTCCRGGIJNDEAB-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.58

logP 3.7137

PSA 104.45

MR 107.763

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.62651

PM7_Total_Energy_ev -4918.23727

PM7_Electronic_Energy_ev -41159.55212

PM7_Dipole_Debye 6.09419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.539

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 408.04

PM7_COSMO_Volue_cubic_ang 504.41

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.539

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 3.167107507246377

OPENEYE_Name (2~{S})-2-[[(1~{S})-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methyl-pentanoic acid

SMILES c1c(cc(cc1Cl)Cl)Cn2cncc2CC(C(=O)O)NC(C(=O)O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)O)N[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)/f/h25,27H

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)/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:12,13,16,1,2,3,15,4,14,5,19,6,7,8,9,18,17,11,10,27,28,20,22,21,26,24,25,23/E:(1,2)(4,5)(13,14)(20,21)/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:1.3611,4.7952,0;-.3741,4.7951,0;.4933,6.2978,0;;1.3131,.9519,0;.4965,4.2926,0;1.3639,5.7952,0;-.3801,5.8003,0;-.3065,.9519,0;-1.9002,2.5204,0;-4.4736,.2014,0;-2.1009,-1.3381,0;-2.8707,-2.5245,0;.498,3.2926,0;-1.2577,1.2606,0;-3.2873,-.5683,0;-2.2089,1.5692,0;-3.4956,.4097,0;-3.079,-1.5464,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-.9221,2.7287,0;-5.1431,.9443,0;-2.5696,3.2633,0;-4.7823,-.7497,0;2.2306,6.294,0;-1.2461,6.3002,0;1.7941,4.5452,0;-.8063,4.5438,0;.4948,6.7977,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2051,-.8491,0;-1.9968,-1.8271,0;-1.6119,-1.234,0;-2.3817,-2.4203,0;-3.3597,-2.6286,0;-2.7666,-3.0135,0;.998,3.2934,0;-.002,3.2918,0;-1.1034,1.7361,0;-1.412,.785,0;-3.7763,-.6725,0;-2.7982,-.4642,0;-2.6844,1.7235,0;-3.5997,.8988,0;-3.568,-1.6505,0;-2.1828,.2466,0;-2.4153,3.7389,0;-5.2713,-.8539,0;

Duplicates DB12271_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.sdf

Formula	C₁₉H₂₃Cl₂N₃O₄
MW	428.31
InChIKey	NTCCRGGIJNDEAB-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.58
logP	3.7137
PSA	104.45
MR	107.763
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.62651
PM7_Total_Energy_ev	-4918.23727
PM7_Electronic_Energy_ev	-41159.55212
PM7_Dipole_Debye	6.09419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.539
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	408.04
PM7_COSMO_Volue_cubic_ang	504.41
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.539
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	3.167107507246377
OPENEYE_Name	(2~{S})-2-[[(1~{S})-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]ethyl]amino]-4-methyl-pentanoic acid
SMILES	c1c(cc(cc1Cl)Cl)Cn2cncc2CC(C(=O)O)NC(C(=O)O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)O)N[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)/f/h25,27H
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)/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:12,13,16,1,2,3,15,4,14,5,19,6,7,8,9,18,17,11,10,27,28,20,22,21,26,24,25,23/E:(1,2)(4,5)(13,14)(20,21)/rA:51cCCCCCCCCCCCCCCCCCCCNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;/rC:1.3611,4.7952,0;-.3741,4.7951,0;.4933,6.2978,0;;1.3131,.9519,0;.4965,4.2926,0;1.3639,5.7952,0;-.3801,5.8003,0;-.3065,.9519,0;-1.9002,2.5204,0;-4.4736,.2014,0;-2.1009,-1.3381,0;-2.8707,-2.5245,0;.498,3.2926,0;-1.2577,1.2606,0;-3.2873,-.5683,0;-2.2089,1.5692,0;-3.4956,.4097,0;-3.079,-1.5464,0;1.0014,0,0;.5007,1.5426,0;-2.5175,.618,0;-.9221,2.7287,0;-5.1431,.9443,0;-2.5696,3.2633,0;-4.7823,-.7497,0;2.2306,6.294,0;-1.2461,6.3002,0;1.7941,4.5452,0;-.8063,4.5438,0;.4948,6.7977,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.2051,-.8491,0;-1.9968,-1.8271,0;-1.6119,-1.234,0;-2.3817,-2.4203,0;-3.3597,-2.6286,0;-2.7666,-3.0135,0;.998,3.2934,0;-.002,3.2918,0;-1.1034,1.7361,0;-1.412,.785,0;-3.7763,-.6725,0;-2.7982,-.4642,0;-2.6844,1.7235,0;-3.5997,.8988,0;-3.568,-1.6505,0;-2.1828,.2466,0;-2.4153,3.7389,0;-5.2713,-.8539,0;
Duplicates	DB12271_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12271_p0.sdf