CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16296 (12982)

Formula C₃₀H₂₄N₈O₂

MW 528.57

InChIKey XUMALORDVCFWKV-YOZYBTIINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.55

logP 4.212

PSA 125.13

MR 152.254

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.54814

PM7_Total_Energy_ev -6084.61527

PM7_Electronic_Energy_ev -59100.50504

PM7_Dipole_Debye 4.86755

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.408

PM7_LUMO_Energy_ev -1.134

PM7_COSMO_Area_square_ang 519.69

PM7_COSMO_Volue_cubic_ang 609.7

PM7_Electron_Affinity_ev 1.134

PM7_Ionization_Energy_ev 8.408

PM7_Energy_Gap_ev 7.274

PM7_Global_Hardness_ev 3.637

PM7_Global_Softness_ev 0.27495188342040144

PM7_Chemical_Potential_ev -4.771

PM7_Electronigativity_ev 4.771

PM7_Back_Donation_Energy_ev -0.90925

PM7_Electrophilicity_ev 3.129288012097883

OPENEYE_Name 2-amino-~{N}-[(1~{S})-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-3-isoquinolyl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

SMILES C(#Cc1cnn(c1)C)c2cccc3c2c(=O)n(c(c3)C(C)NC(=O)c4c(nn5c4nccc5)N)c6ccccc6

Canonical_SMILES Cn1ncc(c1)C#Cc1cccc2c1c(=O)n(c(c2)[C@@H](NC(=O)c1c(N)nn2c1nccc2)C)c1ccccc1

InChI 1/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/f/h34H,31H2

InChI_3D 1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1

AuxInfo 1/1/N:28,29,3,4,5,6,22,7,8,9,10,2,1,24,23,21,11,12,30,14,13,15,18,26,16,17,19,20,27,25,37,33,31,38,32,34,35,36,40,39/E:(4,5)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;;;s1s7;s2s11d12;d8;d13s15;;d9s10;s17;d17;s15;;d22;s22;s16;d21;s17;;;s26s28;d11;d19;s20d24;s12s29s31;s20s23s32;s18s25s26;s19;s27s30;d25;d27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s37;s37;s38;/rC:.8707,2.5185,0;.8707,3.5185,0;6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;;0,1.0089,0;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;1.6789,5.1073,0;.0612,5.1082,0;.8707,1.5185,0;.8707,4.5185,0;1.7371,0,0;1.7414,1.0089,0;4.4765,-3.486,0;5.005,1.8683,0;4.881,-4.4084,0;3.4744,-3.5857,0;2.6039,-.5053,0;1.5634,-4.1991,0;2.303,-4.8805,0;1.7781,-3.2164,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9814,-2.6228,0;5.8543,-1.3956,0;-.2182,6.8701,0;4.9911,-.8908,0;1.3743,6.0602,0;4.1287,-5.0779,0;2.7324,-2.9153,0;.3697,6.0611,0;3.2594,-4.5696,0;3.4848,1.0014,0;5.8579,-4.6219,0;4.4863,-1.754,0;2.6154,2.5125,0;5.9814,-2.6284,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;2.1542,4.952,0;-.4143,4.9538,0;2.6011,-1.0053,0;1.0866,-4.3495,0;2.1963,-5.369,0;1.4089,-2.8793,0;5.6019,-1.8272,0;6.1067,-.964,0;6.2859,-1.6481,0;.1863,7.164,0;-.6226,6.5762,0;-.5121,7.2746,0;5.2435,-.4592,0;6.1946,-4.2523,0;6.0097,-5.0983,0;3.9863,-1.7512,0;

Duplicates DB16296

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.sdf

Formula	C₃₀H₂₄N₈O₂
MW	528.57
InChIKey	XUMALORDVCFWKV-YOZYBTIINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.55
logP	4.212
PSA	125.13
MR	152.254
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.54814
PM7_Total_Energy_ev	-6084.61527
PM7_Electronic_Energy_ev	-59100.50504
PM7_Dipole_Debye	4.86755
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.408
PM7_LUMO_Energy_ev	-1.134
PM7_COSMO_Area_square_ang	519.69
PM7_COSMO_Volue_cubic_ang	609.7
PM7_Electron_Affinity_ev	1.134
PM7_Ionization_Energy_ev	8.408
PM7_Energy_Gap_ev	7.274
PM7_Global_Hardness_ev	3.637
PM7_Global_Softness_ev	0.27495188342040144
PM7_Chemical_Potential_ev	-4.771
PM7_Electronigativity_ev	4.771
PM7_Back_Donation_Energy_ev	-0.90925
PM7_Electrophilicity_ev	3.129288012097883
OPENEYE_Name	2-amino-~{N}-[(1~{S})-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-3-isoquinolyl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES	C(#Cc1cnn(c1)C)c2cccc3c2c(=O)n(c(c3)C(C)NC(=O)c4c(nn5c4nccc5)N)c6ccccc6
Canonical_SMILES	Cn1ncc(c1)C#Cc1cccc2c1c(=O)n(c(c2)[C@@H](NC(=O)c1c(N)nn2c1nccc2)C)c1ccccc1
InChI	1/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/f/h34H,31H2
InChI_3D	1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
AuxInfo	1/1/N:28,29,3,4,5,6,22,7,8,9,10,2,1,24,23,21,11,12,30,14,13,15,18,26,16,17,19,20,27,25,37,33,31,38,32,34,35,36,40,39/E:(4,5)(10,11)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;d6;s6;s4;d5;;;s1s7;s2s11d12;d8;d13s15;;d9s10;s17;d17;s15;;d22;s22;s16;d21;s17;;;s26s28;d11;d19;s20d24;s12s29s31;s20s23s32;s18s25s26;s19;s27s30;d25;d27;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s22;s23;s24;s28;s28;s28;s29;s29;s29;s30;s37;s37;s38;/rC:.8707,2.5185,0;.8707,3.5185,0;6.7514,2.8642,0;6.749,1.8642,0;5.8895,3.3713,0;;0,1.0089,0;.8707,-.4993,0;5.8758,1.3662,0;5.0163,2.8734,0;1.6789,5.1073,0;.0612,5.1082,0;.8707,1.5185,0;.8707,4.5185,0;1.7371,0,0;1.7414,1.0089,0;4.4765,-3.486,0;5.005,1.8683,0;4.881,-4.4084,0;3.4744,-3.5857,0;2.6039,-.5053,0;1.5634,-4.1991,0;2.303,-4.8805,0;1.7781,-3.2164,0;2.6125,1.5125,0;3.4805,-.0073,0;4.9814,-2.6228,0;5.8543,-1.3956,0;-.2182,6.8701,0;4.9911,-.8908,0;1.3743,6.0602,0;4.1287,-5.0779,0;2.7324,-2.9153,0;.3697,6.0611,0;3.2594,-4.5696,0;3.4848,1.0014,0;5.8579,-4.6219,0;4.4863,-1.754,0;2.6154,2.5125,0;5.9814,-2.6284,0;7.1857,3.1119,0;7.181,1.6125,0;5.8929,3.8713,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;5.8746,.8662,0;4.5854,3.127,0;2.1542,4.952,0;-.4143,4.9538,0;2.6011,-1.0053,0;1.0866,-4.3495,0;2.1963,-5.369,0;1.4089,-2.8793,0;5.6019,-1.8272,0;6.1067,-.964,0;6.2859,-1.6481,0;.1863,7.164,0;-.6226,6.5762,0;-.5121,7.2746,0;5.2435,-.4592,0;6.1946,-4.2523,0;6.0097,-5.0983,0;3.9863,-1.7512,0;
Duplicates	DB16296
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16296.sdf