CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06876_p0 (6197)

Formula C₂₄H₂₄N₆O

MW 412.49

InChIKey YJWJKKXGAPWLGT-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 3.7049

PSA 77.15

MR 129.799

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.81265

PM7_Total_Energy_ev -4682.72199

PM7_Electronic_Energy_ev -38841.48646

PM7_Dipole_Debye 4.51955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.077

PM7_LUMO_Energy_ev -0.87

PM7_COSMO_Area_square_ang 439.4

PM7_COSMO_Volue_cubic_ang 488.62

PM7_Electron_Affinity_ev 0.87

PM7_Ionization_Energy_ev 8.077

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -4.4735

PM7_Electronigativity_ev 4.4735

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 2.7767728944082144

OPENEYE_Name ~{N}-[5-[4-(4-methylpiperazin-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)N5CCN(CC5)C

Canonical_SMILES CN1CCN(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)/f/h27-28H

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)

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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.5811,4.5858,0;-.8675,2.5033,0;-1.7306,.9982,0;5.2679,3.6361,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.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;-3.4791,4.0009,0;-4.3421,2.496,0;-4.351,4.5009,0;-5.214,2.996,0;-6.0902,4.4984,0;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;-.4348,2.7539,0;-1.7284,.4982,0;5.602,3.264,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;5.0663,5.8086,0;-.4327,-.2506,0;3.1296,4.0701,0;3.7858,.5022,0;-2.9866,3.9146,0;-3.309,4.4711,0;-4.662,2.1117,0;-4.0189,2.1145,0;-4.03,4.8842,0;-4.672,4.8842,0;-5.707,3.0795,0;-5.3827,2.5253,0;-5.8415,4.9321,0;-6.3389,4.0646,0;-6.5239,4.7471,0;2.8483,-.7881,0;2.6683,2.6394,0;

Duplicates DB06876_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.sdf

Formula	C₂₄H₂₄N₆O
MW	412.49
InChIKey	YJWJKKXGAPWLGT-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	3.7049
PSA	77.15
MR	129.799
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.81265
PM7_Total_Energy_ev	-4682.72199
PM7_Electronic_Energy_ev	-38841.48646
PM7_Dipole_Debye	4.51955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.077
PM7_LUMO_Energy_ev	-0.87
PM7_COSMO_Area_square_ang	439.4
PM7_COSMO_Volue_cubic_ang	488.62
PM7_Electron_Affinity_ev	0.87
PM7_Ionization_Energy_ev	8.077
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-4.4735
PM7_Electronigativity_ev	4.4735
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	2.7767728944082144
OPENEYE_Name	~{N}-[5-[4-(4-methylpiperazin-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)N5CCN(CC5)C
Canonical_SMILES	CN1CCN(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)/f/h27-28H
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)
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:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.5811,4.5858,0;-.8675,2.5033,0;-1.7306,.9982,0;5.2679,3.6361,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.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;-3.4791,4.0009,0;-4.3421,2.496,0;-4.351,4.5009,0;-5.214,2.996,0;-6.0902,4.4984,0;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;-.4348,2.7539,0;-1.7284,.4982,0;5.602,3.264,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;5.0663,5.8086,0;-.4327,-.2506,0;3.1296,4.0701,0;3.7858,.5022,0;-2.9866,3.9146,0;-3.309,4.4711,0;-4.662,2.1117,0;-4.0189,2.1145,0;-4.03,4.8842,0;-4.672,4.8842,0;-5.707,3.0795,0;-5.3827,2.5253,0;-5.8415,4.9321,0;-6.3389,4.0646,0;-6.5239,4.7471,0;2.8483,-.7881,0;2.6683,2.6394,0;
Duplicates	DB06876_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06876_p0.sdf