CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12247_p0 (9999)

Formula C₂₆H₃₃N₅O₃

MW 463.58

InChIKey VRQMAABPASPXMW-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.1178

PSA 91.51

MR 141.019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.81501

PM7_Total_Energy_ev -5454.39949

PM7_Electronic_Energy_ev -49034.04667

PM7_Dipole_Debye 4.33697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.377

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 490.06

PM7_COSMO_Volue_cubic_ang 580.44

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.377

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.271629187630384

OPENEYE_Name ~{N}-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-4-[(3~{S},5~{R})-3,5-dimethylpiperazin-1-yl]benzamide

SMILES c1cc(ccc1C(=O)Nc2cc([nH]n2)CCc3cc(cc(c3)OC)OC)N4CC(NC(C4)C)C

Canonical_SMILES COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC

InChI 1/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/f/h28-29H

InChI_3D 1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+

AuxInfo 1/1/N:21,22,23,24,25,1,2,26,3,4,5,6,8,7,17,18,19,20,10,9,14,11,12,13,15,16,29,31,28,27,30,32,33,34/E:(1,2)(3,4)(6,7)(9,10)(11,12)(15,16)(17,18)(23,24)(33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8;s8;s9;;;s17;s18;s19;s20;;;s10;s14s25;d15;s14s27;s19s20;s11s17s18;s15s16;d16;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;s31;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.4193,-10.5267,0;-1.4436,-9.1261,0;-2.1444,-10.7133,0;.8121,-6.5933,0;.8674,-3.508,0;-.524,-9.5321,0;.8674,-1.4976,0;-1.2248,-11.1193,0;-2.2584,-9.7146,0;.503,-7.5459,0;.0014,-6.008,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;-1.9222,-12.7048,0;-3.2808,-8.3165,0;.2841,-8.9431,0;1.0921,-8.354,0;-.8097,-6.5936,0;-.4985,-7.5487,0;.8674,1.5126,0;.8674,-.4976,0;.0014,-5.008,0;1.7334,-5.008,0;-1.1158,-12.1133,0;-3.1732,-9.3107,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.0381,-10.7287,0;-1.4959,-8.6289,0;-2.5471,-11.0096,0;1.2874,-6.438,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-2.2179,-12.3016,0;-1.6264,-13.108,0;-2.3253,-13.0005,0;-2.7837,-8.2627,0;-3.7779,-8.3703,0;-3.3346,-7.8194,0;.5786,-9.3471,0;-.0105,-8.539,0;1.3867,-8.758,0;1.4962,-8.0594,0;-.7917,-7.9538,0;.8674,2.0126,0;-.4316,-4.758,0;

Duplicates DB12247_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.sdf

Formula	C₂₆H₃₃N₅O₃
MW	463.58
InChIKey	VRQMAABPASPXMW-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.1178
PSA	91.51
MR	141.019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.81501
PM7_Total_Energy_ev	-5454.39949
PM7_Electronic_Energy_ev	-49034.04667
PM7_Dipole_Debye	4.33697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.377
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	490.06
PM7_COSMO_Volue_cubic_ang	580.44
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.377
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.271629187630384
OPENEYE_Name	~{N}-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1~{H}-pyrazol-3-yl]-4-[(3~{S},5~{R})-3,5-dimethylpiperazin-1-yl]benzamide
SMILES	c1cc(ccc1C(=O)Nc2cc([nH]n2)CCc3cc(cc(c3)OC)OC)N4CC(NC(C4)C)C
Canonical_SMILES	COc1cc(CCc2[nH]nc(c2)NC(=O)c2ccc(cc2)N2C[C@H](C)N[C@@H](C2)C)cc(c1)OC
InChI	1/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/f/h28-29H
InChI_3D	1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+
AuxInfo	1/1/N:21,22,23,24,25,1,2,26,3,4,5,6,8,7,17,18,19,20,10,9,14,11,12,13,15,16,29,31,28,27,30,32,33,34/E:(1,2)(3,4)(6,7)(9,10)(11,12)(15,16)(17,18)(23,24)(33,34)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s1d2;d5s6;s3d4;s5d7;d6s7;d8;s8;s9;;;s17;s18;s19;s20;;;s10;s14s25;d15;s14s27;s19s20;s11s17s18;s15s16;d16;s12s23;s13s24;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s28;s29;s31;/rC:-.0001,-3.0105,0;1.7349,-3.0105,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-.4193,-10.5267,0;-1.4436,-9.1261,0;-2.1444,-10.7133,0;.8121,-6.5933,0;.8674,-3.508,0;-.524,-9.5321,0;.8674,-1.4976,0;-1.2248,-11.1193,0;-2.2584,-9.7146,0;.503,-7.5459,0;.0014,-6.008,0;.8674,-4.508,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7228,.6979,0;2.3397,2.6472,0;-1.9222,-12.7048,0;-3.2808,-8.3165,0;.2841,-8.9431,0;1.0921,-8.354,0;-.8097,-6.5936,0;-.4985,-7.5487,0;.8674,1.5126,0;.8674,-.4976,0;.0014,-5.008,0;1.7334,-5.008,0;-1.1158,-12.1133,0;-3.1732,-9.3107,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-.4338,-1.7566,0;2.1686,-1.7566,0;.0381,-10.7287,0;-1.4959,-8.6289,0;-2.5471,-11.0096,0;1.2874,-6.438,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.1728,1.4743,0;2.227,.9173,0;-1.6351,.2057,0;-1.8106,1.1901,0;-2.2151,.6101,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-2.2179,-12.3016,0;-1.6264,-13.108,0;-2.3253,-13.0005,0;-2.7837,-8.2627,0;-3.7779,-8.3703,0;-3.3346,-7.8194,0;.5786,-9.3471,0;-.0105,-8.539,0;1.3867,-8.758,0;1.4962,-8.0594,0;-.7917,-7.9538,0;.8674,2.0126,0;-.4316,-4.758,0;
Duplicates	DB12247_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12247_p0.sdf