CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14770_p7 (12018)

Formula C₂₃H₂₆N₉O

MW 444.52

InChIKey XCIGZBVOUQVIPI-YCYLHVMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 2.9042

PSA 110.93

MR 133.769

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 303.61738

PM7_Total_Energy_ev -5136.83195

PM7_Electronic_Energy_ev -44864.53013

PM7_Dipole_Debye 23.22257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.185

PM7_LUMO_Energy_ev -3.871

PM7_COSMO_Area_square_ang 456.81

PM7_COSMO_Volue_cubic_ang 520.71

PM7_Electron_Affinity_ev 3.871

PM7_Ionization_Energy_ev 10.185

PM7_Energy_Gap_ev 6.314

PM7_Global_Hardness_ev 3.157

PM7_Global_Softness_ev 0.31675641431738993

PM7_Chemical_Potential_ev -7.028

PM7_Electronigativity_ev 7.028

PM7_Back_Donation_Energy_ev -0.78925

PM7_Electrophilicity_ev 7.822740576496674

OPENEYE_Name 6-(6-aminopyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine

SMILES c1cc(ccc1N2CC[NH+](CC2)C3COC3)Nc4c5nccn5cc(n4)c6cncc(n6)N

Canonical_SMILES Nc1cncc(n1)c1cn2ccnc2c(n1)Nc1ccc(cc1)N1CC[NH+](CC1)C1COC1

InChI 1/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)/p+1/fC23H26N9O/h27,31H,24H2/q+1

InChI_3D 1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)/p+1

AuxInfo 1/1/N:3,4,1,2,5,8,17,18,19,20,6,7,14,21,22,10,9,23,11,15,12,16,13,31,24,25,32,26,27,29,30,28,33/E:(1,2)(3,4)(7,8)(9,10)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s3d4;d6;s7;;;s11d14;s13;;;s17;s18;;;s21s22;s6d7;s5d13;s11d12;s15d16;s8s13s14;s9s17s18;s19s20s23;s12;s10s16;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s31;s31;s32;s30;/rC:-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;-.8675,1.5026,0;-2.6023,1.5025,0;2.6938,.311,0;-1.7405,-4.0074,0;.0011,-3.0032,0;-.8675,.4975,0;-2.6023,.4974,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-2.6046,-5.5069,0;-3.4712,-4.0041,0;-3.4753,-6.009,0;-4.3419,-4.5061,0;-5.2853,-8.0964,0;-5.8846,-6.8156,0;-4.9445,-7.1563,0;-1.7349,2.0002,0;2.6938,-1.3184,0;-1.7349,-.01,0;0,-1.0058,0;1.736,0,0;-2.6068,-4.5069,0;-4.3483,-5.5111,0;-3.4697,-.0001,0;.8674,-2.5037,0;-6.2253,-7.7557,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-.4348,1.7532,0;-3.035,1.7531,0;2.8483,.7865,0;.868,1.0079,0;-2.1123,-5.4195,0;-2.4334,-5.9767,0;-3.792,-3.6206,0;-3.1488,-3.6218,0;-3.1534,-6.3916,0;-3.7955,-6.3931,0;-4.8347,-4.5908,0;-4.5117,-4.0359,0;-4.8152,-8.2668,0;-5.4556,-8.5665,0;-6.3547,-6.6453,0;-5.7143,-6.3456,0;-4.4745,-7.3267,0;-3.902,.2512,0;-3.4712,-.5001,0;1.3003,-2.7539,0;-4.8404,-5.423,0;

Duplicates DB14770_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.sdf

Formula	C₂₃H₂₆N₉O
MW	444.52
InChIKey	XCIGZBVOUQVIPI-YCYLHVMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	2.9042
PSA	110.93
MR	133.769
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	303.61738
PM7_Total_Energy_ev	-5136.83195
PM7_Electronic_Energy_ev	-44864.53013
PM7_Dipole_Debye	23.22257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.185
PM7_LUMO_Energy_ev	-3.871
PM7_COSMO_Area_square_ang	456.81
PM7_COSMO_Volue_cubic_ang	520.71
PM7_Electron_Affinity_ev	3.871
PM7_Ionization_Energy_ev	10.185
PM7_Energy_Gap_ev	6.314
PM7_Global_Hardness_ev	3.157
PM7_Global_Softness_ev	0.31675641431738993
PM7_Chemical_Potential_ev	-7.028
PM7_Electronigativity_ev	7.028
PM7_Back_Donation_Energy_ev	-0.78925
PM7_Electrophilicity_ev	7.822740576496674
OPENEYE_Name	6-(6-aminopyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-4-ium-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
SMILES	c1cc(ccc1N2CC[NH+](CC2)C3COC3)Nc4c5nccn5cc(n4)c6cncc(n6)N
Canonical_SMILES	Nc1cncc(n1)c1cn2ccnc2c(n1)Nc1ccc(cc1)N1CC[NH+](CC1)C1COC1
InChI	1/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)/p+1/fC23H26N9O/h27,31H,24H2/q+1
InChI_3D	1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)/p+1
AuxInfo	1/1/N:3,4,1,2,5,8,17,18,19,20,6,7,14,21,22,10,9,23,11,15,12,16,13,31,24,25,32,26,27,29,30,28,33/E:(1,2)(3,4)(7,8)(9,10)(14,15)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;d5;s1d2;s3d4;d6;s7;;;s11d14;s13;;;s17;s18;;;s21s22;s6d7;s5d13;s11d12;s15d16;s8s13s14;s9s17s18;s19s20s23;s12;s10s16;s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s31;s31;s32;s30;/rC:-1.7428,-3.0074,0;-.8762,-4.5104,0;-.872,-2.5053,0;-.0054,-4.0083,0;3.2858,-.5036,0;-.8675,1.5026,0;-2.6023,1.5025,0;2.6938,.311,0;-1.7405,-4.0074,0;.0011,-3.0032,0;-.8675,.4975,0;-2.6023,.4974,0;1.736,-1.0071,0;.868,.5079,0;;.868,-1.5037,0;-2.6046,-5.5069,0;-3.4712,-4.0041,0;-3.4753,-6.009,0;-4.3419,-4.5061,0;-5.2853,-8.0964,0;-5.8846,-6.8156,0;-4.9445,-7.1563,0;-1.7349,2.0002,0;2.6938,-1.3184,0;-1.7349,-.01,0;0,-1.0058,0;1.736,0,0;-2.6068,-4.5069,0;-4.3483,-5.5111,0;-3.4697,-.0001,0;.8674,-2.5037,0;-6.2253,-7.7557,0;-2.1761,-2.7578,0;-.8772,-5.0104,0;-.8732,-2.0053,0;.4268,-4.2599,0;3.7858,-.5036,0;-.4348,1.7532,0;-3.035,1.7531,0;2.8483,.7865,0;.868,1.0079,0;-2.1123,-5.4195,0;-2.4334,-5.9767,0;-3.792,-3.6206,0;-3.1488,-3.6218,0;-3.1534,-6.3916,0;-3.7955,-6.3931,0;-4.8347,-4.5908,0;-4.5117,-4.0359,0;-4.8152,-8.2668,0;-5.4556,-8.5665,0;-6.3547,-6.6453,0;-5.7143,-6.3456,0;-4.4745,-7.3267,0;-3.902,.2512,0;-3.4712,-.5001,0;1.3003,-2.7539,0;-4.8404,-5.423,0;
Duplicates	DB14770_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p7.sdf