CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06876_p7 (6198)

Formula C₂₄H₂₅N₆O

MW 413.5

InChIKey YJWJKKXGAPWLGT-BARUUVEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.9191

PSA 78.35

MR 130.762

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.18746

PM7_Total_Energy_ev -4689.73919

PM7_Electronic_Energy_ev -39237.26262

PM7_Dipole_Debye 36.68305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.867

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 442.08

PM7_COSMO_Volue_cubic_ang 493.9

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 9.867

PM7_Energy_Gap_ev 5.778

PM7_Global_Hardness_ev 2.889

PM7_Global_Softness_ev 0.3461405330564209

PM7_Chemical_Potential_ev -6.978

PM7_Electronigativity_ev 6.978

PM7_Back_Donation_Energy_ev -0.72225

PM7_Electrophilicity_ev 8.427221183800624

OPENEYE_Name ~{N}-[5-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

SMILES c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)N5CC[NH+](CC5)C

Canonical_SMILES C[NH+]1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1

InChI 1/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/p+1/fC24H25N6O/h27-29H/q+1

InChI_3D 1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/p+1

AuxInfo 1/1/N:24,1,4,2,3,5,6,8,22,23,20,21,7,10,9,11,13,15,14,16,12,17,18,19,25,26,27,30,29,28,31/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;;;;d7;s2d3;s7d9s13;s4d10;s5d6;d11s12;s12;s15;;;s20;s21;;d8s10;s9d18;s11s18;s16s20s21;s22s23s24;s17s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s30;s29;/rC:5.5811,4.5858,0;-1.7306,.9982,0;-.8675,2.5033,0;5.2679,3.6361,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;4.9096,5.3338,0;;3.6186,4.1748,0;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;4.2901,3.4268,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.981,2.4757,0;-4.3421,2.496,0;-3.4791,4.0009,0;-5.214,2.996,0;-4.351,4.5009,0;-5.8229,5.6448,0;3.9249,5.1321,0;.868,-.4979,0;2.6938,-.3126,0;-3.4789,3.0009,0;-5.2227,4.0009,0;3.0029,2.2678,0;4.6501,1.7326,0;6.0705,4.6883,0;-1.7284,.4982,0;-.4348,2.7539,0;5.602,3.264,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;5.0663,5.8086,0;-.4327,-.2506,0;3.1296,4.0701,0;3.7858,.5022,0;-4.0189,2.1145,0;-4.662,2.1117,0;-3.309,4.4711,0;-2.9866,3.9146,0;-5.3827,2.5253,0;-5.707,3.0795,0;-4.672,4.8842,0;-4.03,4.8842,0;-6.2926,5.4733,0;-5.3532,5.8163,0;-5.9944,6.1145,0;2.8483,-.7881,0;2.6683,2.6394,0;-5.7147,3.9117,0;

Duplicates DB06876_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.sdf

Formula	C₂₄H₂₅N₆O
MW	413.5
InChIKey	YJWJKKXGAPWLGT-BARUUVEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.9191
PSA	78.35
MR	130.762
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.18746
PM7_Total_Energy_ev	-4689.73919
PM7_Electronic_Energy_ev	-39237.26262
PM7_Dipole_Debye	36.68305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.867
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	442.08
PM7_COSMO_Volue_cubic_ang	493.9
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	9.867
PM7_Energy_Gap_ev	5.778
PM7_Global_Hardness_ev	2.889
PM7_Global_Softness_ev	0.3461405330564209
PM7_Chemical_Potential_ev	-6.978
PM7_Electronigativity_ev	6.978
PM7_Back_Donation_Energy_ev	-0.72225
PM7_Electrophilicity_ev	8.427221183800624
OPENEYE_Name	~{N}-[5-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILES	c1cc(cnc1)C(=O)Nc2c[nH]c3c2cc(cn3)c4ccc(cc4)N5CC[NH+](CC5)C
Canonical_SMILES	C[NH+]1CCN(CC1)c1ccc(cc1)c1cnc2c(c1)c(c[nH]2)NC(=O)c1cccnc1
InChI	1/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/p+1/fC24H25N6O/h27-29H/q+1
InChI_3D	1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)/p+1
AuxInfo	1/1/N:24,1,4,2,3,5,6,8,22,23,20,21,7,10,9,11,13,15,14,16,12,17,18,19,25,26,27,30,29,28,31/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;;;;d7;s2d3;s7d9s13;s4d10;s5d6;d11s12;s12;s15;;;s20;s21;;d8s10;s9d18;s11s18;s16s20s21;s22s23s24;s17s19;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s27;s30;s29;/rC:5.5811,4.5858,0;-1.7306,.9982,0;-.8675,2.5033,0;5.2679,3.6361,0;-2.6026,1.4983,0;-1.7395,3.0034,0;.868,1.5137,0;4.9096,5.3338,0;;3.6186,4.1748,0;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;4.2901,3.4268,0;-2.6115,2.5034,0;2.6938,1.3168,0;1.736,-.0013,0;3.981,2.4757,0;-4.3421,2.496,0;-3.4791,4.0009,0;-5.214,2.996,0;-4.351,4.5009,0;-5.8229,5.6448,0;3.9249,5.1321,0;.868,-.4979,0;2.6938,-.3126,0;-3.4789,3.0009,0;-5.2227,4.0009,0;3.0029,2.2678,0;4.6501,1.7326,0;6.0705,4.6883,0;-1.7284,.4982,0;-.4348,2.7539,0;5.602,3.264,0;-3.0341,1.2458,0;-1.7395,3.5034,0;.868,2.0137,0;5.0663,5.8086,0;-.4327,-.2506,0;3.1296,4.0701,0;3.7858,.5022,0;-4.0189,2.1145,0;-4.662,2.1117,0;-3.309,4.4711,0;-2.9866,3.9146,0;-5.3827,2.5253,0;-5.707,3.0795,0;-4.672,4.8842,0;-4.03,4.8842,0;-6.2926,5.4733,0;-5.3532,5.8163,0;-5.9944,6.1145,0;2.8483,-.7881,0;2.6683,2.6394,0;-5.7147,3.9117,0;
Duplicates	DB06876_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p7.sdf