CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14675 (11965)

Formula C₂₄H₂₃N₇O₄

MW 473.49

InChIKey QRPZBKAMSFHVRW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 1.41

logP 1.5037

PSA 126.31

MR 133.315

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.62339

PM7_Total_Energy_ev -5740.37052

PM7_Electronic_Energy_ev -51049.51608

PM7_Dipole_Debye 2.91147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.157

PM7_LUMO_Energy_ev -1.495

PM7_COSMO_Area_square_ang 462.72

PM7_COSMO_Volue_cubic_ang 538.84

PM7_Electron_Affinity_ev 1.495

PM7_Ionization_Energy_ev 9.157

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 3.7022025580788305

OPENEYE_Name 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

SMILES c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(cnc4n5cnc(n5)C)OC

Canonical_SMILES COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C

InChI 1/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

InChI_3D 1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3

AuxInfo 1/0/N:23,24,1,2,3,4,5,19,20,21,22,7,6,8,15,10,11,13,9,12,16,14,17,18,28,25,26,27,30,31,29,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d7s9;d9;d6s9;s12;;s11;s10;s16;;;s19;s20;s15;;s6d14;d8s15;d15;s7s12;s8s14s27;s17s19s20;s18s21s22;d16;d17;d18;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.7043,8.0784,0;2.3924,7.1282,0;3.6818,8.2891,0;3.065,6.3812,0;4.3544,7.5421,0;;3.2858,-.5036,0;.0589,-3.0928,0;1.736,0,0;4.0494,6.5844,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;1.3649,-4.0473,0;3.0028,1.262,0;5.2204,5.2838,0;3.981,1.4699,0;3.9326,4.1276,0;5.5825,3.5915,0;3.622,3.1717,0;5.2718,2.6356,0;1.95,-4.8583,0;.002,2.0079,0;0,-1.0058,0;.3634,-4.0452,0;1.6787,-3.0962,0;2.6938,-1.3184,0;.8674,-2.5037,0;4.9113,4.3328,0;4.2901,2.421,0;2.3337,2.0052,0;6.1985,5.4917,0;4.6501,.7268,0;.868,1.5079,0;2.3697,8.45,0;1.9032,7.025,0;3.8357,8.7649,0;2.9091,5.9061,0;4.8432,7.6475,0;-.4337,.2487,0;3.7858,-.5036,0;-.4164,-2.9375,0;3.9161,4.6273,0;3.4375,4.1977,0;6.0241,3.3571,0;5.8896,3.986,0;3.1809,3.4073,0;3.3126,2.7789,0;5.2912,2.1359,0;5.7671,2.5669,0;2.3555,-4.5657,0;1.5445,-5.1509,0;2.2426,-5.2638,0;.252,2.4409,0;-.248,1.5749,0;-.431,2.2579,0;2.8483,-1.7939,0;

Duplicates DB14675

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.sdf

Formula	C₂₄H₂₃N₇O₄
MW	473.49
InChIKey	QRPZBKAMSFHVRW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	1.41
logP	1.5037
PSA	126.31
MR	133.315
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.62339
PM7_Total_Energy_ev	-5740.37052
PM7_Electronic_Energy_ev	-51049.51608
PM7_Dipole_Debye	2.91147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.157
PM7_LUMO_Energy_ev	-1.495
PM7_COSMO_Area_square_ang	462.72
PM7_COSMO_Volue_cubic_ang	538.84
PM7_Electron_Affinity_ev	1.495
PM7_Ionization_Energy_ev	9.157
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	3.7022025580788305
OPENEYE_Name	1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1~{H}-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES	c1ccc(cc1)C(=O)N2CCN(CC2)C(=O)C(=O)c3c[nH]c4c3c(cnc4n5cnc(n5)C)OC
Canonical_SMILES	COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N1CCN(CC1)C(=O)c1ccccc1)n1cnc(n1)C
InChI	1/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
InChI_3D	1S/C24H23N7O4/c1-15-27-14-31(28-15)22-20-19(18(35-2)13-26-22)17(12-25-20)21(32)24(34)30-10-8-29(9-11-30)23(33)16-6-4-3-5-7-16/h3-7,12-14,25H,8-11H2,1-2H3
AuxInfo	1/0/N:23,24,1,2,3,4,5,19,20,21,22,7,6,8,15,10,11,13,9,12,16,14,17,18,28,25,26,27,30,31,29,32,33,34,35/E:(4,5)(6,7)(8,9)(10,11)/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d4s5;d7s9;d9;d6s9;s12;;s11;s10;s16;;;s19;s20;s15;;s6d14;d8s15;d15;s7s12;s8s14s27;s17s19s20;s18s21s22;d16;d17;d18;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s28;/rC:2.7043,8.0784,0;2.3924,7.1282,0;3.6818,8.2891,0;3.065,6.3812,0;4.3544,7.5421,0;;3.2858,-.5036,0;.0589,-3.0928,0;1.736,0,0;4.0494,6.5844,0;2.6938,.311,0;1.736,-1.0071,0;.868,.5079,0;.868,-1.5037,0;1.3649,-4.0473,0;3.0028,1.262,0;5.2204,5.2838,0;3.981,1.4699,0;3.9326,4.1276,0;5.5825,3.5915,0;3.622,3.1717,0;5.2718,2.6356,0;1.95,-4.8583,0;.002,2.0079,0;0,-1.0058,0;.3634,-4.0452,0;1.6787,-3.0962,0;2.6938,-1.3184,0;.8674,-2.5037,0;4.9113,4.3328,0;4.2901,2.421,0;2.3337,2.0052,0;6.1985,5.4917,0;4.6501,.7268,0;.868,1.5079,0;2.3697,8.45,0;1.9032,7.025,0;3.8357,8.7649,0;2.9091,5.9061,0;4.8432,7.6475,0;-.4337,.2487,0;3.7858,-.5036,0;-.4164,-2.9375,0;3.9161,4.6273,0;3.4375,4.1977,0;6.0241,3.3571,0;5.8896,3.986,0;3.1809,3.4073,0;3.3126,2.7789,0;5.2912,2.1359,0;5.7671,2.5669,0;2.3555,-4.5657,0;1.5445,-5.1509,0;2.2426,-5.2638,0;.252,2.4409,0;-.248,1.5749,0;-.431,2.2579,0;2.8483,-1.7939,0;
Duplicates	DB14675
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14675.sdf