CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12206 (9951)

Formula C₂₄H₂₂N₄O₃

MW 414.46

InChIKey YVPGZQLRPAGKLA-GLLRKLDNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.4548

PSA 103.14

MR 117.74

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.69589

PM7_Total_Energy_ev -4875.07696

PM7_Electronic_Energy_ev -41648.71317

PM7_Dipole_Debye 4.51373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.932

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 419.02

PM7_COSMO_Volue_cubic_ang 499.11

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 8.932

PM7_Energy_Gap_ev 7.902

PM7_Global_Hardness_ev 3.951

PM7_Global_Softness_ev 0.2531004808909137

PM7_Chemical_Potential_ev -4.981

PM7_Electronigativity_ev 4.981

PM7_Back_Donation_Energy_ev -0.98775

PM7_Electrophilicity_ev 3.139757150088585

OPENEYE_Name 3-[1-(4-carbamoyl-2-methyl-phenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid

SMILES c1cc(ccc1c2ccc(n2c3ccc(cc3C)C(=O)N)CCC(=O)O)n4ccnc4

Canonical_SMILES OC(=O)CCc1ccc(n1c1ccc(cc1C)C(=O)N)c1ccc(cc1)n1cncc1

InChI 1/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)/f/h29H,25H2

InChI_3D 1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)

AuxInfo 1/1/N:22,1,2,3,4,5,8,23,6,7,24,10,11,9,12,15,13,14,16,19,17,18,21,20,28,25,26,27,30,31,29/E:(2,3)(5,6)(29,30)/F:22,1,2,3,4,5,8,23,6,7,24,10,11,9,12,15,13,14,16,19,17,18,21,20,28,25,26,27,31,30,29/E:(2,3)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;;d10;;s1d2;s3d9;s9;s4d5;s6d15;d7s13;d8;s14;;s15;s19;s21s23;s10d12;s11s12s16;s17s18s19;s20;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s28;s28;s31;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.3717,4.8042,0;-2.9548,.899,0;-2.4193,2.5493,0;-.3702,3.799,0;;1.0015,0,0;1.3633,4.8068,0;-5.4324,3.1439,0;-4.4324,3.1401,0;-4.9346,1.6003,0;-1.2577,1.2604,0;.4951,5.303,0;1.3648,3.8016,0;-3.1699,1.8809,0;.4981,3.2926,0;-.3065,.9518,0;1.3133,.9518,0;.4935,6.303,0;3.5938,-.4127,0;2.2331,3.3055,0;2.9784,1.4902,0;3.2861,.5388,0;-5.743,2.1918,0;-4.1211,2.1895,0;.5008,1.5426,0;1.3588,6.8043,0;-.3733,6.8017,0;2.9236,-1.1549,0;4.5716,-.622,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.8047,5.0541,0;-3.3252,.5632,0;-2.522,3.0387,0;-.8035,3.5496,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7956,5.0581,0;-5.7253,3.5491,0;-4.1382,3.5444,0;-4.9358,1.1003,0;1.985,2.8714,0;2.4812,3.7396,0;2.6672,3.0574,0;3.4541,1.6441,0;2.8246,1.966,0;2.8103,.3849,0;3.7618,.6926,0;1.7922,6.555,0;1.358,7.3043,0;4.7255,-1.0978,0;

Duplicates DB12206

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.sdf

Formula	C₂₄H₂₂N₄O₃
MW	414.46
InChIKey	YVPGZQLRPAGKLA-GLLRKLDNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.4548
PSA	103.14
MR	117.74
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.69589
PM7_Total_Energy_ev	-4875.07696
PM7_Electronic_Energy_ev	-41648.71317
PM7_Dipole_Debye	4.51373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.932
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	419.02
PM7_COSMO_Volue_cubic_ang	499.11
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	8.932
PM7_Energy_Gap_ev	7.902
PM7_Global_Hardness_ev	3.951
PM7_Global_Softness_ev	0.2531004808909137
PM7_Chemical_Potential_ev	-4.981
PM7_Electronigativity_ev	4.981
PM7_Back_Donation_Energy_ev	-0.98775
PM7_Electrophilicity_ev	3.139757150088585
OPENEYE_Name	3-[1-(4-carbamoyl-2-methyl-phenyl)-5-(4-imidazol-1-ylphenyl)pyrrol-2-yl]propanoic acid
SMILES	c1cc(ccc1c2ccc(n2c3ccc(cc3C)C(=O)N)CCC(=O)O)n4ccnc4
Canonical_SMILES	OC(=O)CCc1ccc(n1c1ccc(cc1C)C(=O)N)c1ccc(cc1)n1cncc1
InChI	1/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)/f/h29H,25H2
InChI_3D	1S/C24H22N4O3/c1-16-14-18(24(25)31)4-9-21(16)28-20(8-11-23(29)30)7-10-22(28)17-2-5-19(6-3-17)27-13-12-26-15-27/h2-7,9-10,12-15H,8,11H2,1H3,(H2,25,31)(H,29,30)
AuxInfo	1/1/N:22,1,2,3,4,5,8,23,6,7,24,10,11,9,12,15,13,14,16,19,17,18,21,20,28,25,26,27,30,31,29/E:(2,3)(5,6)(29,30)/F:22,1,2,3,4,5,8,23,6,7,24,10,11,9,12,15,13,14,16,19,17,18,21,20,28,25,26,27,31,30,29/E:(2,3)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s7;;;d10;;s1d2;s3d9;s9;s4d5;s6d15;d7s13;d8;s14;;s15;s19;s21s23;s10d12;s11s12s16;s17s18s19;s20;d20;d21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s22;s23;s23;s24;s24;s28;s28;s31;/rC:-1.9986,.5888,0;-1.4632,2.2391,0;-.3717,4.8042,0;-2.9548,.899,0;-2.4193,2.5493,0;-.3702,3.799,0;;1.0015,0,0;1.3633,4.8068,0;-5.4324,3.1439,0;-4.4324,3.1401,0;-4.9346,1.6003,0;-1.2577,1.2604,0;.4951,5.303,0;1.3648,3.8016,0;-3.1699,1.8809,0;.4981,3.2926,0;-.3065,.9518,0;1.3133,.9518,0;.4935,6.303,0;3.5938,-.4127,0;2.2331,3.3055,0;2.9784,1.4902,0;3.2861,.5388,0;-5.743,2.1918,0;-4.1211,2.1895,0;.5008,1.5426,0;1.3588,6.8043,0;-.3733,6.8017,0;2.9236,-1.1549,0;4.5716,-.622,0;-1.8938,.0999,0;-1.0912,2.5733,0;-.8047,5.0541,0;-3.3252,.5632,0;-2.522,3.0387,0;-.8035,3.5496,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7956,5.0581,0;-5.7253,3.5491,0;-4.1382,3.5444,0;-4.9358,1.1003,0;1.985,2.8714,0;2.4812,3.7396,0;2.6672,3.0574,0;3.4541,1.6441,0;2.8246,1.966,0;2.8103,.3849,0;3.7618,.6926,0;1.7922,6.555,0;1.358,7.3043,0;4.7255,-1.0978,0;
Duplicates	DB12206
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12206.sdf