CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12369_p0 (10127)

Formula C₂₅H₂₂N₆O₂

MW 438.49

InChIKey OAVGBZOFDPFGPJ-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.3

logP 2.7618

PSA 94.22

MR 137.641

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.24866

PM7_Total_Energy_ev -5073.09476

PM7_Electronic_Energy_ev -46536.32354

PM7_Dipole_Debye 3.64757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.444

PM7_LUMO_Energy_ev -1.547

PM7_COSMO_Area_square_ang 425.45

PM7_COSMO_Volue_cubic_ang 509.66

PM7_Electron_Affinity_ev 1.547

PM7_Ionization_Energy_ev 8.444

PM7_Energy_Gap_ev 6.897

PM7_Global_Hardness_ev 3.4485

PM7_Global_Softness_ev 0.2899811512251704

PM7_Chemical_Potential_ev -4.9955

PM7_Electronigativity_ev 4.9955

PM7_Back_Donation_Energy_ev -0.862125

PM7_Electrophilicity_ev 3.6182427504712193

OPENEYE_Name 3-(1~{H}-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

SMILES c1ccc2c(c1)c(nc(n2)N3CCN(CC3)C)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6

Canonical_SMILES CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2

InChI 1/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)/f/h29H

InChI_3D 1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)

AuxInfo 1/1/N:25,2,1,4,3,5,6,8,7,23,24,21,22,9,10,11,12,14,13,17,18,15,19,20,16,28,26,27,29,31,30,32,33/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;;d5;d6;d9s10;d7s11;d8s10;s11;;s12;s15d17;s17;s18;;;s21;s22;;s13d16;d15s16;s9s14;s19s20;s16s21s22;s23s24s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:;6.2014,-4.5239,0;0,1.0056,0;7.0153,-3.9329,0;5.2886,-4.114,0;.8679,-.4977,0;.8679,1.5135,0;6.9163,-2.932,0;4.6771,-1.57,0;5.1804,-3.1199,0;1.7371,0,0;4.3657,-2.5278,0;1.7358,1.0056,0;5.9952,-2.5282,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4146,-2.8367,0;2.6037,-2.2489,0;3.1041,-3.7872,0;1.7926,-2.8366,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;6.9458,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;5.6841,-1.5704,0;2.1038,-3.7918,0;4.3394,1.5082,0;6.0799,2.5138,0;3.6932,-4.5953,0;.8417,-2.5273,0;-.4326,-.2506,0;6.2528,-5.0212,0;-.4337,1.2543,0;7.4714,-4.1377,0;4.8842,-4.408,0;.8677,-.9977,0;.8679,2.0135,0;7.3208,-2.6382,0;4.3833,-1.1654,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;6.6957,3.447,0;7.1959,2.5812,0;7.3787,3.2642,0;5.9781,-1.1659,0;1.811,-4.197,0;

Duplicates DB12369_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.sdf

Formula	C₂₅H₂₂N₆O₂
MW	438.49
InChIKey	OAVGBZOFDPFGPJ-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.3
logP	2.7618
PSA	94.22
MR	137.641
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.24866
PM7_Total_Energy_ev	-5073.09476
PM7_Electronic_Energy_ev	-46536.32354
PM7_Dipole_Debye	3.64757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.444
PM7_LUMO_Energy_ev	-1.547
PM7_COSMO_Area_square_ang	425.45
PM7_COSMO_Volue_cubic_ang	509.66
PM7_Electron_Affinity_ev	1.547
PM7_Ionization_Energy_ev	8.444
PM7_Energy_Gap_ev	6.897
PM7_Global_Hardness_ev	3.4485
PM7_Global_Softness_ev	0.2899811512251704
PM7_Chemical_Potential_ev	-4.9955
PM7_Electronigativity_ev	4.9955
PM7_Back_Donation_Energy_ev	-0.862125
PM7_Electrophilicity_ev	3.6182427504712193
OPENEYE_Name	3-(1~{H}-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILES	c1ccc2c(c1)c(nc(n2)N3CCN(CC3)C)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
Canonical_SMILES	CN1CCN(CC1)c1nc2ccccc2c(n1)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2
InChI	1/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)/f/h29H
InChI_3D	1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
AuxInfo	1/1/N:25,2,1,4,3,5,6,8,7,23,24,21,22,9,10,11,12,14,13,17,18,15,19,20,16,28,26,27,29,31,30,32,33/E:(10,11)(12,13)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;s3;s4;;d5;d6;d9s10;d7s11;d8s10;s11;;s12;s15d17;s17;s18;;;s21;s22;;s13d16;d15s16;s9s14;s19s20;s16s21s22;s23s24s25;d19;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:;6.2014,-4.5239,0;0,1.0056,0;7.0153,-3.9329,0;5.2886,-4.114,0;.8679,-.4977,0;.8679,1.5135,0;6.9163,-2.932,0;4.6771,-1.57,0;5.1804,-3.1199,0;1.7371,0,0;4.3657,-2.5278,0;1.7358,1.0056,0;5.9952,-2.5282,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4146,-2.8367,0;2.6037,-2.2489,0;3.1041,-3.7872,0;1.7926,-2.8366,0;5.2042,1.0061,0;4.3363,2.5082,0;6.0744,1.5089,0;5.2066,3.011,0;6.9458,3.0141,0;2.6012,1.5123,0;3.4748,.0023,0;5.6841,-1.5704,0;2.1038,-3.7918,0;4.3394,1.5082,0;6.0799,2.5138,0;3.6932,-4.5953,0;.8417,-2.5273,0;-.4326,-.2506,0;6.2528,-5.0212,0;-.4337,1.2543,0;7.4714,-4.1377,0;4.8842,-4.408,0;.8677,-.9977,0;.8679,2.0135,0;7.3208,-2.6382,0;4.3833,-1.1654,0;4.8822,.6235,0;5.5253,.6228,0;4.1647,2.9778,0;3.8441,2.4203,0;6.2447,1.0388,0;6.5672,1.594,0;5.5264,3.3953,0;4.8843,3.3933,0;6.6957,3.447,0;7.1959,2.5812,0;7.3787,3.2642,0;5.9781,-1.1659,0;1.811,-4.197,0;
Duplicates	DB12369_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12369_p0.sdf