CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17197 (13393)

Formula C₂₈H₂₁N₇OS

MW 503.58

InChIKey IVUGFMLRJOCGAS-CORVGGQANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.25

logP 7.291

PSA 139.97

MR 147.102

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.84529

PM7_Total_Energy_ev -5495.11267

PM7_Electronic_Energy_ev -48624.49128

PM7_Dipole_Debye 4.02762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.276

PM7_LUMO_Energy_ev -1.272

PM7_COSMO_Area_square_ang 505.42

PM7_COSMO_Volue_cubic_ang 572.24

PM7_Electron_Affinity_ev 1.272

PM7_Ionization_Energy_ev 8.276

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -4.774

PM7_Electronigativity_ev 4.774

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 3.2540085665334093

OPENEYE_Name ~{N}-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridyl]oxy]phenyl]-4-(4-methyl-2-thienyl)phthalazin-1-amine

SMILES c1ccc2c(c1)c(nnc2Nc3ccc(cc3)Oc4c(cccn4)c5ccnc(n5)N)c6cc(cs6)C

Canonical_SMILES Cc1csc(c1)c1nnc(c2c1cccc2)Nc1ccc(cc1)Oc1ncccc1c1ccnc(n1)N

InChI 1/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)/f/h32H,29H2

InChI_3D 1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)

AuxInfo 1/1/N:28,1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,19,20,21,16,17,18,22,24,23,25,26,27,34,29,30,35,31,32,33,36,37/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;;;s3;d11;;d4;d5s16;s6;s12d15;s7d8;s9d10;s11s18;s16;d12s23;s17;d18;;s19;d13s26;s14d27;d22s27;d23;d25s32;s27;s20s25;s21s26;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s34;s34;s35;/rC:;0,-1.0057,0;6.0851,-7.5153,0;.8679,.5078,0;.8679,-1.5035,0;6.9483,-7.0104,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;7.8096,-4.5092,0;3.4077,2.0941,0;5.2132,-7.0152,0;8.6793,-4.0054,0;2.0945,3.0461,0;1.7358,0,0;1.7371,-1.0057,0;6.9484,-6.0103,0;3.0961,3.0459,0;3.4696,-3.0047,0;5.2106,-4.0101,0;7.8137,-5.5091,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0764,-5.5102,0;9.5488,-5.5066,0;3.683,3.8556,0;5.2044,-6.0101,0;9.5532,-4.5016,0;8.679,-6.0103,0;3.4735,.0022,0;3.4748,-1.0035,0;10.4141,-6.0079,0;2.6037,-2.5046,0;6.0766,-4.5102,0;1.7859,2.0901,0;-.4337,.2487,0;-.4327,-1.2563,0;6.0873,-8.0153,0;.8679,1.0078,0;.8677,-2.0035,0;7.382,-7.2591,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;7.3759,-4.2604,0;3.8834,1.9401,0;4.7816,-7.2677,0;8.6772,-3.5054,0;1.8003,3.4503,0;3.2782,4.149,0;4.0878,3.5621,0;3.9765,4.2604,0;10.8475,-5.7586,0;10.4133,-6.5079,0;2.1706,-2.7545,0;

Duplicates DB17197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.sdf

Formula	C₂₈H₂₁N₇OS
MW	503.58
InChIKey	IVUGFMLRJOCGAS-CORVGGQANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.25
logP	7.291
PSA	139.97
MR	147.102
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.84529
PM7_Total_Energy_ev	-5495.11267
PM7_Electronic_Energy_ev	-48624.49128
PM7_Dipole_Debye	4.02762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.276
PM7_LUMO_Energy_ev	-1.272
PM7_COSMO_Area_square_ang	505.42
PM7_COSMO_Volue_cubic_ang	572.24
PM7_Electron_Affinity_ev	1.272
PM7_Ionization_Energy_ev	8.276
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-4.774
PM7_Electronigativity_ev	4.774
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	3.2540085665334093
OPENEYE_Name	~{N}-[4-[[3-(2-aminopyrimidin-4-yl)-2-pyridyl]oxy]phenyl]-4-(4-methyl-2-thienyl)phthalazin-1-amine
SMILES	c1ccc2c(c1)c(nnc2Nc3ccc(cc3)Oc4c(cccn4)c5ccnc(n5)N)c6cc(cs6)C
Canonical_SMILES	Cc1csc(c1)c1nnc(c2c1cccc2)Nc1ccc(cc1)Oc1ncccc1c1ccnc(n1)N
InChI	1/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)/f/h32H,29H2
InChI_3D	1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
AuxInfo	1/1/N:28,1,2,3,4,5,6,7,8,9,10,11,13,14,12,15,19,20,21,16,17,18,22,24,23,25,26,27,34,29,30,35,31,32,33,36,37/E:(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;d7;s8;;;s3;d11;;d4;d5s16;s6;s12d15;s7d8;s9d10;s11s18;s16;d12s23;s17;d18;;s19;d13s26;s14d27;d22s27;d23;d25s32;s27;s20s25;s21s26;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s28;s28;s34;s34;s35;/rC:;0,-1.0057,0;6.0851,-7.5153,0;.8679,.5078,0;.8679,-1.5035,0;6.9483,-7.0104,0;3.4666,-4.0047,0;4.3343,-2.5023,0;4.3371,-4.5074,0;5.2048,-3.005,0;7.8096,-4.5092,0;3.4077,2.0941,0;5.2132,-7.0152,0;8.6793,-4.0054,0;2.0945,3.0461,0;1.7358,0,0;1.7371,-1.0057,0;6.9484,-6.0103,0;3.0961,3.0459,0;3.4696,-3.0047,0;5.2106,-4.0101,0;7.8137,-5.5091,0;2.6012,.5067,0;2.5985,1.5067,0;2.6038,-1.5046,0;6.0764,-5.5102,0;9.5488,-5.5066,0;3.683,3.8556,0;5.2044,-6.0101,0;9.5532,-4.5016,0;8.679,-6.0103,0;3.4735,.0022,0;3.4748,-1.0035,0;10.4141,-6.0079,0;2.6037,-2.5046,0;6.0766,-4.5102,0;1.7859,2.0901,0;-.4337,.2487,0;-.4327,-1.2563,0;6.0873,-8.0153,0;.8679,1.0078,0;.8677,-2.0035,0;7.382,-7.2591,0;3.0332,-4.254,0;4.3336,-2.0023,0;4.3356,-5.0074,0;5.6371,-2.7538,0;7.3759,-4.2604,0;3.8834,1.9401,0;4.7816,-7.2677,0;8.6772,-3.5054,0;1.8003,3.4503,0;3.2782,4.149,0;4.0878,3.5621,0;3.9765,4.2604,0;10.8475,-5.7586,0;10.4133,-6.5079,0;2.1706,-2.7545,0;
Duplicates	DB17197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17197.sdf