CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15123 (12253)

Formula C₂₂H₂₇ClN₄O₅

MW 462.93

InChIKey HMUMWSORCUWQJO-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.0589

PSA 116.92

MR 123.641

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.47504

PM7_Total_Energy_ev -5553.29688

PM7_Electronic_Energy_ev -48928.35207

PM7_Dipole_Debye 6.96893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev -0.89

PM7_COSMO_Area_square_ang 457.59

PM7_COSMO_Volue_cubic_ang 531.89

PM7_Electron_Affinity_ev 0.89

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -4.9155

PM7_Electronigativity_ev 4.9155

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.001135293752329

OPENEYE_Name (2~{S})-2-[3-(2-chlorophenoxy)-5-oxo-2~{H}-pyrrol-1-yl]-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methyl-pentanamide

SMILES c1ccc(c(c1)OC2=CC(=O)N(C2)C(C(=O)Nc3ccn(n3)CC(CO)O)CC(C)C)Cl

Canonical_SMILES OC[C@@H](Cn1ccc(n1)NC(=O)[C@@H](N1CC(=CC1=O)Oc1ccccc1Cl)CC(C)C)O

InChI 1/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/f/h24H

InChI_3D 1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1

AuxInfo 1/1/N:15,16,2,1,4,3,5,6,17,10,18,14,19,21,22,11,8,20,7,9,12,13,32,26,23,24,25,29,30,27,28,31/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;d10;s10;;s11;;;;;;s13s17;s15s16s17;s18s19;d9;s6s18s23;s12s14s20;s9s13;d12;d13;s19;s22;s7s11;s8;s1;s2;s3;s4;s5;s6;s10;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s29;s30;/rC:-4.2127,7.8781,0;-5.1892,8.094,0;-3.906,6.9263,0;-5.8657,7.3505,0;;1.0015,0,0;-4.5825,6.1828,0;-5.5658,6.3912,0;-.3065,.9518,0;-2.553,5.6902,0;-3.298,5.0209,0;-1.6889,5.187,0;-1.466,2.2385,0;-2.8939,4.1044,0;1.432,3.5039,0;1.5055,4.9162,0;.0197,3.5774,0;2.2648,1.2595,0;4.1678,1.8749,0;-.7231,2.9079,0;.7626,4.2468,0;3.2163,1.5672,0;.5008,1.5426,0;1.3133,.9518,0;-1.8946,4.2079,0;-1.2577,1.2604,0;-.7751,5.593,0;-2.4172,2.5471,0;5.1193,2.1825,0;3.524,.6157,0;-4.2757,5.231,0;-6.2388,5.6516,0;-3.8762,8.2479,0;-5.3405,8.5705,0;-3.4173,6.8204,0;-6.3539,7.4585,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.6041,6.1875,0;-2.791,3.6151,0;-3.3699,3.9513,0;1.0606,3.1692,0;1.8035,3.8386,0;1.7668,3.1325,0;1.8402,4.5448,0;1.1708,5.2877,0;1.8769,5.251,0;.3545,3.2059,0;-.315,3.9488,0;2.4186,.7837,0;2.1109,1.7352,0;4.3216,1.3991,0;4.0139,2.3506,0;-.3884,2.5365,0;.4279,4.6182,0;3.0624,2.0429,0;-1.6291,.9257,0;5.4904,1.8474,0;3.1889,.2446,0;

Duplicates DB15123

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.sdf

Formula	C₂₂H₂₇ClN₄O₅
MW	462.93
InChIKey	HMUMWSORCUWQJO-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.0589
PSA	116.92
MR	123.641
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.47504
PM7_Total_Energy_ev	-5553.29688
PM7_Electronic_Energy_ev	-48928.35207
PM7_Dipole_Debye	6.96893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	-0.89
PM7_COSMO_Area_square_ang	457.59
PM7_COSMO_Volue_cubic_ang	531.89
PM7_Electron_Affinity_ev	0.89
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-4.9155
PM7_Electronigativity_ev	4.9155
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.001135293752329
OPENEYE_Name	(2~{S})-2-[3-(2-chlorophenoxy)-5-oxo-2~{H}-pyrrol-1-yl]-~{N}-[1-[(2~{R})-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methyl-pentanamide
SMILES	c1ccc(c(c1)OC2=CC(=O)N(C2)C(C(=O)Nc3ccn(n3)CC(CO)O)CC(C)C)Cl
Canonical_SMILES	OC[C@@H](Cn1ccc(n1)NC(=O)[C@@H](N1CC(=CC1=O)Oc1ccccc1Cl)CC(C)C)O
InChI	1/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/f/h24H
InChI_3D	1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1
AuxInfo	1/1/N:15,16,2,1,4,3,5,6,17,10,18,14,19,21,22,11,8,20,7,9,12,13,32,26,23,24,25,29,30,27,28,31/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;s5;;d10;s10;;s11;;;;;;s13s17;s15s16s17;s18s19;d9;s6s18s23;s12s14s20;s9s13;d12;d13;s19;s22;s7s11;s8;s1;s2;s3;s4;s5;s6;s10;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s29;s30;/rC:-4.2127,7.8781,0;-5.1892,8.094,0;-3.906,6.9263,0;-5.8657,7.3505,0;;1.0015,0,0;-4.5825,6.1828,0;-5.5658,6.3912,0;-.3065,.9518,0;-2.553,5.6902,0;-3.298,5.0209,0;-1.6889,5.187,0;-1.466,2.2385,0;-2.8939,4.1044,0;1.432,3.5039,0;1.5055,4.9162,0;.0197,3.5774,0;2.2648,1.2595,0;4.1678,1.8749,0;-.7231,2.9079,0;.7626,4.2468,0;3.2163,1.5672,0;.5008,1.5426,0;1.3133,.9518,0;-1.8946,4.2079,0;-1.2577,1.2604,0;-.7751,5.593,0;-2.4172,2.5471,0;5.1193,2.1825,0;3.524,.6157,0;-4.2757,5.231,0;-6.2388,5.6516,0;-3.8762,8.2479,0;-5.3405,8.5705,0;-3.4173,6.8204,0;-6.3539,7.4585,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.6041,6.1875,0;-2.791,3.6151,0;-3.3699,3.9513,0;1.0606,3.1692,0;1.8035,3.8386,0;1.7668,3.1325,0;1.8402,4.5448,0;1.1708,5.2877,0;1.8769,5.251,0;.3545,3.2059,0;-.315,3.9488,0;2.4186,.7837,0;2.1109,1.7352,0;4.3216,1.3991,0;4.0139,2.3506,0;-.3884,2.5365,0;.4279,4.6182,0;3.0624,2.0429,0;-1.6291,.9257,0;5.4904,1.8474,0;3.1889,.2446,0;
Duplicates	DB15123
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15123.sdf