CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17383_p7_t0 (13435)

Formula C₂₂H₂₆N₉O

MW 432.51

InChIKey VXLAKHWYGRKCGI-FYJNNFOPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 2.6603

PSA 119.06

MR 131.264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 249.23241

PM7_Total_Energy_ev -5016.08578

PM7_Electronic_Energy_ev -42652.61612

PM7_Dipole_Debye 23.96403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.005

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 451.95

PM7_COSMO_Volue_cubic_ang 507.48

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 10.005

PM7_Energy_Gap_ev 6.305

PM7_Global_Hardness_ev 3.1525

PM7_Global_Softness_ev 0.317208564631245

PM7_Chemical_Potential_ev -6.8525

PM7_Electronigativity_ev 6.8525

PM7_Back_Donation_Energy_ev -0.788125

PM7_Electrophilicity_ev 7.447542624900873

OPENEYE_Name ~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1~{H}-pyrazole-3-carboxamide

SMILES c1cc(ccc1C[NH+]2CCN(CC2)C)NC(=O)c3c(c[nH]n3)Nc4c5cc[nH]c5ncn4

Canonical_SMILES CN1CC[NH+](CC1)Cc1ccc(cc1)NC(=O)c1n[nH]cc1Nc1ncnc2c1cc[nH]2

InChI 1/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1/fC22H26N9O/h23,26-28,31H/q+1

InChI_3D 1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1

AuxInfo 1/1/N:21,1,2,3,4,5,6,17,18,19,20,7,22,8,10,11,9,12,13,14,15,16,26,23,24,27,31,30,25,28,29,32/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d7;s12;d9;s9;s13;;;s17;s18;;s10;d8s14;s8d15;d13;s6s14;s7s25;s17s18s21;s19s20s22;s12s15;s11s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;s27;s30;s31;s29;/rC:.1882,5.3723,0;1.3469,4.081,0;-.56,4.701,0;.5987,3.4096,0;;.592,-.8146,0;-3.6073,1.2908,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.1378,5.0589,0;-.3585,3.7163,0;-2.6918,1.6969,0;-2.7977,2.6912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.0534,3.3591,0;4.7236,6.0758,0;4.6694,7.8097,0;3.719,6.0444,0;3.6648,7.7783,0;6.1933,6.9896,0;1.8821,5.7267,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-3.7752,2.9039,0;0,-1.6294,0;-4.2783,2.0343,0;5.1938,6.9583,0;3.1846,6.8955,0;-1.8258,1.1969,0;-1.1028,3.0484,0;-2.2596,4.3376,0;.0858,5.8617,0;1.8224,3.9263,0;-1.0348,4.8577,0;.7033,2.9207,0;.1545,.4755,0;1.092,-.8146,0;-3.7113,.8017,0;-3.1265,-1.5674,0;5.1988,5.9204,0;4.6526,5.5808,0;4.5677,8.2993,0;5.134,7.9945,0;3.8221,5.5551,0;3.2554,5.857,0;3.1904,7.9364,0;3.7371,8.2731,0;6.1777,7.4893,0;6.209,6.4898,0;6.6931,7.0052,0;1.5482,6.0989,0;2.216,5.3546,0;.1545,-2.1049,0;-4.7755,1.982,0;-1.3928,1.4469,0;-.9997,2.5592,0;2.7923,7.2055,0;

Duplicates DB17383_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.sdf

Formula	C₂₂H₂₆N₉O
MW	432.51
InChIKey	VXLAKHWYGRKCGI-FYJNNFOPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	2.6603
PSA	119.06
MR	131.264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	249.23241
PM7_Total_Energy_ev	-5016.08578
PM7_Electronic_Energy_ev	-42652.61612
PM7_Dipole_Debye	23.96403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.005
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	451.95
PM7_COSMO_Volue_cubic_ang	507.48
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	10.005
PM7_Energy_Gap_ev	6.305
PM7_Global_Hardness_ev	3.1525
PM7_Global_Softness_ev	0.317208564631245
PM7_Chemical_Potential_ev	-6.8525
PM7_Electronigativity_ev	6.8525
PM7_Back_Donation_Energy_ev	-0.788125
PM7_Electrophilicity_ev	7.447542624900873
OPENEYE_Name	~{N}-[4-[(4-methylpiperazin-1-ium-1-yl)methyl]phenyl]-4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1~{H}-pyrazole-3-carboxamide
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)C)NC(=O)c3c(c[nH]n3)Nc4c5cc[nH]c5ncn4
Canonical_SMILES	CN1CC[NH+](CC1)Cc1ccc(cc1)NC(=O)c1n[nH]cc1Nc1ncnc2c1cc[nH]2
InChI	1/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1/fC22H26N9O/h23,26-28,31H/q+1
InChI_3D	1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)/p+1
AuxInfo	1/1/N:21,1,2,3,4,5,6,17,18,19,20,7,22,8,10,11,9,12,13,14,15,16,26,23,24,27,31,30,25,28,29,32/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;s5;s1d2;s3d4;d7;s12;d9;s9;s13;;;s17;s18;;s10;d8s14;s8d15;d13;s6s14;s7s25;s17s18s21;s19s20s22;s12s15;s11s16;d16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s26;s27;s30;s31;s29;/rC:.1882,5.3723,0;1.3469,4.081,0;-.56,4.701,0;.5987,3.4096,0;;.592,-.8146,0;-3.6073,1.2908,0;-2.6938,-1.3168,0;-.9578,-.311,0;1.1378,5.0589,0;-.3585,3.7163,0;-2.6918,1.6969,0;-2.7977,2.6912,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.0534,3.3591,0;4.7236,6.0758,0;4.6694,7.8097,0;3.719,6.0444,0;3.6648,7.7783,0;6.1933,6.9896,0;1.8821,5.7267,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-3.7752,2.9039,0;0,-1.6294,0;-4.2783,2.0343,0;5.1938,6.9583,0;3.1846,6.8955,0;-1.8258,1.1969,0;-1.1028,3.0484,0;-2.2596,4.3376,0;.0858,5.8617,0;1.8224,3.9263,0;-1.0348,4.8577,0;.7033,2.9207,0;.1545,.4755,0;1.092,-.8146,0;-3.7113,.8017,0;-3.1265,-1.5674,0;5.1988,5.9204,0;4.6526,5.5808,0;4.5677,8.2993,0;5.134,7.9945,0;3.8221,5.5551,0;3.2554,5.857,0;3.1904,7.9364,0;3.7371,8.2731,0;6.1777,7.4893,0;6.209,6.4898,0;6.6931,7.0052,0;1.5482,6.0989,0;2.216,5.3546,0;.1545,-2.1049,0;-4.7755,1.982,0;-1.3928,1.4469,0;-.9997,2.5592,0;2.7923,7.2055,0;
Duplicates	DB17383_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17383_p7_t0.sdf