CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16232_p0 (12934)

Formula C₂₅H₃₂N₈O

MW 460.58

InChIKey RXZMYLDMFYNEIM-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.0326

PSA 91.21

MR 140.63

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.03963

PM7_Total_Energy_ev -5285.94218

PM7_Electronic_Energy_ev -49791.21885

PM7_Dipole_Debye 5.53161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.779

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 474.86

PM7_COSMO_Volue_cubic_ang 559.87

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 7.779

PM7_Energy_Gap_ev 6.992

PM7_Global_Hardness_ev 3.496

PM7_Global_Softness_ev 0.28604118993135014

PM7_Chemical_Potential_ev -4.283

PM7_Electronigativity_ev 4.283

PM7_Back_Donation_Energy_ev -0.874

PM7_Electrophilicity_ev 2.623582522883295

OPENEYE_Name ~{N},1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5~{H}-pyrazolo[4,5-h]quinazoline-3-carboxamide

SMILES c1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)-c5c(c(nn5C)C(=O)NC)C(C4)(C)C

Canonical_SMILES CNC(=O)c1nn(c2c1C(C)(C)Cc1c2nc(nc1)Nc1ccc(cc1)N1CCN(CC1)C)C

InChI 1/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)/f/h26,28H

InChI_3D 1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)

AuxInfo 1/1/N:21,22,25,24,23,3,4,1,2,18,19,16,17,15,5,6,9,8,7,10,12,11,14,13,20,33,26,32,27,28,31,29,30,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s6;d7s10;s7;;s12;s6;;;s16;s17;s7s15;s20;s20;;;;s5d13;d10s13;d12;s11s23s28;s8s16s17;s18s19s24;s9s13;s14s25;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s32;s33;/rC:-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-.8762,4.5135,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;-1.7479,6.0086,0;-.0131,6.0136,0;-1.7508,7.0137,0;-.016,7.0187,0;3.4748,.0022,0;4.4594,.1768,0;4.0729,-1.6424,0;2.1472,3.2429,0;-.8878,8.5237,0;6.3003,3.001,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-.8791,5.5135,0;-.8849,7.5237,0;-.8675,1.5031,0;6.6061,2.0489,0;6.2404,.3559,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;-1.9167,5.5379,0;-2.2406,6.0935,0;.4791,6.1014,0;.1584,5.5439,0;-2.2428,6.9245,0;-1.925,7.4823,0;.1554,7.4884,0;.4765,6.9323,0;4.3721,.6691,0;4.5467,-.3155,0;4.9518,.2641,0;4.5428,-1.4716,0;3.603,-1.8133,0;4.2437,-2.1123,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-1.3878,8.5222,0;-.3878,8.5251,0;-.8892,9.0237,0;6.7763,3.1539,0;5.8242,2.8481,0;6.1473,3.477,0;-1.2998,1.2518,0;7.0949,1.9433,0;

Duplicates DB16232_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.sdf

Formula	C₂₅H₃₂N₈O
MW	460.58
InChIKey	RXZMYLDMFYNEIM-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.0326
PSA	91.21
MR	140.63
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.03963
PM7_Total_Energy_ev	-5285.94218
PM7_Electronic_Energy_ev	-49791.21885
PM7_Dipole_Debye	5.53161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.779
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	474.86
PM7_COSMO_Volue_cubic_ang	559.87
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	7.779
PM7_Energy_Gap_ev	6.992
PM7_Global_Hardness_ev	3.496
PM7_Global_Softness_ev	0.28604118993135014
PM7_Chemical_Potential_ev	-4.283
PM7_Electronigativity_ev	4.283
PM7_Back_Donation_Energy_ev	-0.874
PM7_Electrophilicity_ev	2.623582522883295
OPENEYE_Name	~{N},1,4,4-tetramethyl-8-[4-(4-methylpiperazin-1-yl)anilino]-5~{H}-pyrazolo[4,5-h]quinazoline-3-carboxamide
SMILES	c1cc(ccc1N2CCN(CC2)C)Nc3ncc4c(n3)-c5c(c(nn5C)C(=O)NC)C(C4)(C)C
Canonical_SMILES	CNC(=O)c1nn(c2c1C(C)(C)Cc1c2nc(nc1)Nc1ccc(cc1)N1CCN(CC1)C)C
InChI	1/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)/f/h26,28H
InChI_3D	1S/C25H32N8O/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29)
AuxInfo	1/1/N:21,22,25,24,23,3,4,1,2,18,19,16,17,15,5,6,9,8,7,10,12,11,14,13,20,33,26,32,27,28,31,29,30,34/E:(1,2)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s6;d7s10;s7;;s12;s6;;;s16;s17;s7s15;s20;s20;;;;s5d13;d10s13;d12;s11s23s28;s8s16s17;s18s19s24;s9s13;s14s25;d14;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s32;s33;/rC:-.0072,4.0185,0;-1.7422,4.0135,0;-.0043,3.0133,0;-1.7393,3.0083,0;.8679,-.4978,0;1.7371,0,0;3.4726,1.0054,0;-.8762,4.5135,0;-.8704,2.5031,0;1.7358,1.0056,0;2.6012,1.5124,0;4.224,1.6775,0;0,1.0056,0;5.9345,1.308,0;2.6038,-.4989,0;-1.7479,6.0086,0;-.0131,6.0136,0;-1.7508,7.0137,0;-.016,7.0187,0;3.4748,.0022,0;4.4594,.1768,0;4.0729,-1.6424,0;2.1472,3.2429,0;-.8878,8.5237,0;6.3003,3.001,0;;.8679,1.5134,0;3.817,2.5999,0;2.814,2.4976,0;-.8791,5.5135,0;-.8849,7.5237,0;-.8675,1.5031,0;6.6061,2.0489,0;6.2404,.3559,0;.4247,4.2704,0;-2.1756,4.2628,0;.4301,2.7658,0;-2.1724,2.7583,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;-1.9167,5.5379,0;-2.2406,6.0935,0;.4791,6.1014,0;.1584,5.5439,0;-2.2428,6.9245,0;-1.925,7.4823,0;.1554,7.4884,0;.4765,6.9323,0;4.3721,.6691,0;4.5467,-.3155,0;4.9518,.2641,0;4.5428,-1.4716,0;3.603,-1.8133,0;4.2437,-2.1123,0;2.5199,3.5763,0;1.7746,2.9095,0;1.8139,3.6155,0;-1.3878,8.5222,0;-.3878,8.5251,0;-.8892,9.0237,0;6.7763,3.1539,0;5.8242,2.8481,0;6.1473,3.477,0;-1.2998,1.2518,0;7.0949,1.9433,0;
Duplicates	DB16232_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p0.sdf