CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17269_p7 (13418)

Formula C₂₄H₂₆N₇O

MW 428.52

InChIKey BQWWOBKMDWACGC-KRCDSJPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.3245

PSA 80.38

MR 133.458

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 254.69209

PM7_Total_Energy_ev -4888.96094

PM7_Electronic_Energy_ev -41390.63367

PM7_Dipole_Debye 33.29948

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev -4.084

PM7_COSMO_Area_square_ang 458.97

PM7_COSMO_Volue_cubic_ang 512.19

PM7_Electron_Affinity_ev 4.084

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 6.034

PM7_Global_Hardness_ev 3.017

PM7_Global_Softness_ev 0.3314550878355983

PM7_Chemical_Potential_ev -7.101

PM7_Electronigativity_ev 7.101

PM7_Back_Donation_Energy_ev -0.75425

PM7_Electrophilicity_ev 8.35667898574743

OPENEYE_Name 2-(4-methylpiperazin-4-ium-1-yl)-~{N}-[6-(1-methylpyrazol-4-yl)-3-isoquinolyl]pyridine-4-carboxamide

SMILES c1cc(cc2c1cnc(c2)NC(=O)c3ccnc(c3)N4CC[NH+](CC4)C)c5cnn(c5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1nccc(c1)C(=O)Nc1ncc2c(c1)cc(cc2)c1cnn(c1)C

InChI 1/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)/p+1/fC24H26N7O/h28-29H/q+1

InChI_3D 1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)/p+1

AuxInfo 1/1/N:24,23,2,1,3,7,21,22,19,20,4,5,6,8,9,10,13,15,11,12,14,17,16,18,25,26,27,31,30,28,29,32/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;;;s1d8;s4d5s11;s2d4;s9d10s13;s3d6;s6;s5;s15;;;s19;s20;;;s7d16;s8d17;d9;s10s23s27;s16s19s20;s21s22s24;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s31;s30;/rC:.8707,1.5185,0;0,1.0089,0;6.0672,-1.5219,0;.8707,-.4993,0;2.6039,-.5053,0;6.9431,-.0242,0;6.9349,-2.0293,0;2.6125,1.5125,0;-1.7799,-.0971,0;-.9698,-1.4973,0;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;6.0757,-.5219,0;7.8108,-.5317,0;3.4805,-.0073,0;5.2125,-.017,0;9.5415,-.5387,0;8.6781,.966,0;10.4133,-.0385,0;9.5499,1.4662,0;-2.3543,-2.6222,0;12.1437,.6547,0;7.8111,-1.5368,0;3.4848,1.0014,0;-2.4517,-.8383,0;-1.949,-1.7081,0;8.6782,-.034,0;10.4217,.9665,0;4.3437,-.5122,0;5.2181,.983,0;.8707,2.0185,0;-.4338,1.2576,0;5.6324,-1.7688,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9452,.4758,0;6.9306,-2.5293,0;2.614,2.0125,0;-1.8837,.392,0;-.5978,-1.8314,0;9.2184,-.9203,0;9.8615,-.9229,0;8.5079,1.4361,0;8.1856,.8796,0;10.5821,-.5091,0;10.9062,.0452,0;9.8708,1.8496,0;9.2287,1.8495,0;-2.8114,-2.4196,0;-1.8972,-2.8249,0;-2.5569,-3.0793,0;12.0547,.1627,0;12.2328,1.1467,0;12.6357,.5656,0;4.3409,-1.0121,0;10.5931,1.4362,0;

Duplicates DB17269_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.sdf

Formula	C₂₄H₂₆N₇O
MW	428.52
InChIKey	BQWWOBKMDWACGC-KRCDSJPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.3245
PSA	80.38
MR	133.458
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	254.69209
PM7_Total_Energy_ev	-4888.96094
PM7_Electronic_Energy_ev	-41390.63367
PM7_Dipole_Debye	33.29948
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	-4.084
PM7_COSMO_Area_square_ang	458.97
PM7_COSMO_Volue_cubic_ang	512.19
PM7_Electron_Affinity_ev	4.084
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	6.034
PM7_Global_Hardness_ev	3.017
PM7_Global_Softness_ev	0.3314550878355983
PM7_Chemical_Potential_ev	-7.101
PM7_Electronigativity_ev	7.101
PM7_Back_Donation_Energy_ev	-0.75425
PM7_Electrophilicity_ev	8.35667898574743
OPENEYE_Name	2-(4-methylpiperazin-4-ium-1-yl)-~{N}-[6-(1-methylpyrazol-4-yl)-3-isoquinolyl]pyridine-4-carboxamide
SMILES	c1cc(cc2c1cnc(c2)NC(=O)c3ccnc(c3)N4CC[NH+](CC4)C)c5cnn(c5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1nccc(c1)C(=O)Nc1ncc2c(c1)cc(cc2)c1cnn(c1)C
InChI	1/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)/p+1/fC24H26N7O/h28-29H/q+1
InChI_3D	1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)/p+1
AuxInfo	1/1/N:24,23,2,1,3,7,21,22,19,20,4,5,6,8,9,10,13,15,11,12,14,17,16,18,25,26,27,31,30,28,29,32/E:(7,8)(9,10)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;;;;s1d8;s4d5s11;s2d4;s9d10s13;s3d6;s6;s5;s15;;;s19;s20;;;s7d16;s8d17;d9;s10s23s27;s16s19s20;s21s22s24;s17s18;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s31;s30;/rC:.8707,1.5185,0;0,1.0089,0;6.0672,-1.5219,0;.8707,-.4993,0;2.6039,-.5053,0;6.9431,-.0242,0;6.9349,-2.0293,0;2.6125,1.5125,0;-1.7799,-.0971,0;-.9698,-1.4973,0;1.7414,1.0089,0;1.7371,0,0;;-.8653,-.5013,0;6.0757,-.5219,0;7.8108,-.5317,0;3.4805,-.0073,0;5.2125,-.017,0;9.5415,-.5387,0;8.6781,.966,0;10.4133,-.0385,0;9.5499,1.4662,0;-2.3543,-2.6222,0;12.1437,.6547,0;7.8111,-1.5368,0;3.4848,1.0014,0;-2.4517,-.8383,0;-1.949,-1.7081,0;8.6782,-.034,0;10.4217,.9665,0;4.3437,-.5122,0;5.2181,.983,0;.8707,2.0185,0;-.4338,1.2576,0;5.6324,-1.7688,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9452,.4758,0;6.9306,-2.5293,0;2.614,2.0125,0;-1.8837,.392,0;-.5978,-1.8314,0;9.2184,-.9203,0;9.8615,-.9229,0;8.5079,1.4361,0;8.1856,.8796,0;10.5821,-.5091,0;10.9062,.0452,0;9.8708,1.8496,0;9.2287,1.8495,0;-2.8114,-2.4196,0;-1.8972,-2.8249,0;-2.5569,-3.0793,0;12.0547,.1627,0;12.2328,1.1467,0;12.6357,.5656,0;4.3409,-1.0121,0;10.5931,1.4362,0;
Duplicates	DB17269_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/DB17269_p7.sdf