CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14770_p0 (12017)

Formula C₂₃H₂₅N₉O

MW 443.51

InChIKey XCIGZBVOUQVIPI-MDBBYRAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 6

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.07

logP 2.69

PSA 109.73

MR 132.806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.59951

PM7_Total_Energy_ev -5129.8034

PM7_Electronic_Energy_ev -44302.3927

PM7_Dipole_Debye 4.41348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.805

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 455.69

PM7_COSMO_Volue_cubic_ang 515.23

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 7.805

PM7_Energy_Gap_ev 6.56

PM7_Global_Hardness_ev 3.28

PM7_Global_Softness_ev 0.3048780487804878

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -0.82

PM7_Electrophilicity_ev 3.1212842987804876

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

SMILES c1cc(ccc1N2CCN(CC2)C3COC3)Nc4c5nccn5cc(n4)c6cncc(n6)N

Canonical_SMILES Nc1cncc(n1)c1cn2ccnc2c(n1)Nc1ccc(cc1)N1CCN(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)/f/h27H,24H2

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)

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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.7305,-6.8847,0;-6.3638,-5.519,0;-5.8643,-6.3852,0;-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;-7.23,-6.0184,0;-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;-6.4808,-7.3178,0;-7.1637,-7.1344,0;-6.6135,-5.0858,0;-5.9306,-5.2692,0;-5.6145,-6.8184,0;-3.902,.2512,0;-3.4712,-.5001,0;1.3003,-2.7539,0;

Duplicates DB14770_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.sdf

Formula	C₂₃H₂₅N₉O
MW	443.51
InChIKey	XCIGZBVOUQVIPI-MDBBYRAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	6
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.07
logP	2.69
PSA	109.73
MR	132.806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.59951
PM7_Total_Energy_ev	-5129.8034
PM7_Electronic_Energy_ev	-44302.3927
PM7_Dipole_Debye	4.41348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.805
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	455.69
PM7_COSMO_Volue_cubic_ang	515.23
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	7.805
PM7_Energy_Gap_ev	6.56
PM7_Global_Hardness_ev	3.28
PM7_Global_Softness_ev	0.3048780487804878
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-0.82
PM7_Electrophilicity_ev	3.1212842987804876
OPENEYE_Name	6-(6-aminopyrazin-2-yl)-~{N}-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]imidazo[1,2-a]pyrazin-8-amine
SMILES	c1cc(ccc1N2CCN(CC2)C3COC3)Nc4c5nccn5cc(n4)c6cncc(n6)N
Canonical_SMILES	Nc1cncc(n1)c1cn2ccnc2c(n1)Nc1ccc(cc1)N1CCN(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)/f/h27H,24H2
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)
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:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-6.7305,-6.8847,0;-6.3638,-5.519,0;-5.8643,-6.3852,0;-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;-7.23,-6.0184,0;-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;-6.4808,-7.3178,0;-7.1637,-7.1344,0;-6.6135,-5.0858,0;-5.9306,-5.2692,0;-5.6145,-6.8184,0;-3.902,.2512,0;-3.4712,-.5001,0;1.3003,-2.7539,0;
Duplicates	DB14770_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14770_p0.sdf