CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16232_p7 (12935)

Formula C₂₅H₃₃N₈O

MW 461.59

InChIKey RXZMYLDMFYNEIM-GNNIPBQYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 3.2468

PSA 92.41

MR 141.593

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 226.27771

PM7_Total_Energy_ev -5292.96732

PM7_Electronic_Energy_ev -50212.84344

PM7_Dipole_Debye 37.66764

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -4.059

PM7_COSMO_Area_square_ang 477.37

PM7_COSMO_Volue_cubic_ang 564.48

PM7_Electron_Affinity_ev 4.059

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 6.308

PM7_Global_Hardness_ev 3.154

PM7_Global_Softness_ev 0.31705770450221943

PM7_Chemical_Potential_ev -7.213

PM7_Electronigativity_ev 7.213

PM7_Back_Donation_Energy_ev -0.7885

PM7_Electrophilicity_ev 8.247839093214965

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

SMILES c1cc(ccc1N2CC[NH+](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)N1CC[NH+](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)/p+1/fC25H33N8O/h26,28,31H/q+1

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)/p+1

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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.2387,8.8653,0;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;-.1446,9.1864,0;.5597,9.2487,0;.622,8.5443,0;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;-1.2081,7.9051,0;

Duplicates DB16232_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.sdf

Formula	C₂₅H₃₃N₈O
MW	461.59
InChIKey	RXZMYLDMFYNEIM-GNNIPBQYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	3.2468
PSA	92.41
MR	141.593
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	226.27771
PM7_Total_Energy_ev	-5292.96732
PM7_Electronic_Energy_ev	-50212.84344
PM7_Dipole_Debye	37.66764
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-4.059
PM7_COSMO_Area_square_ang	477.37
PM7_COSMO_Volue_cubic_ang	564.48
PM7_Electron_Affinity_ev	4.059
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	6.308
PM7_Global_Hardness_ev	3.154
PM7_Global_Softness_ev	0.31705770450221943
PM7_Chemical_Potential_ev	-7.213
PM7_Electronigativity_ev	7.213
PM7_Back_Donation_Energy_ev	-0.7885
PM7_Electrophilicity_ev	8.247839093214965
OPENEYE_Name	~{N},1,4,4-tetramethyl-8-[4-(4-methylpiperazin-4-ium-1-yl)anilino]-5~{H}-pyrazolo[4,5-h]quinazoline-3-carboxamide
SMILES	c1cc(ccc1N2CC[NH+](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)N1CC[NH+](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)/p+1/fC25H33N8O/h26,28,31H/q+1
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)/p+1
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:67nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/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;.2387,8.8653,0;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;-.1446,9.1864,0;.5597,9.2487,0;.622,8.5443,0;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;-1.2081,7.9051,0;
Duplicates	DB16232_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16232_p7.sdf