CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15688_p0 (12594)

Formula C₃₆H₄₆N₈O₃

MW 638.81

InChIKey JJVAPHYEOZSKJZ-PHPSLVJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 47

Number_Rings 7

Number_Bonds 99

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.45

logP 3.594

PSA 120.67

MR 199.658

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.519

PM7_Total_Energy_ev -7417.97475

PM7_Electronic_Energy_ev -85531.57047

PM7_Dipole_Debye 7.49659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.761

PM7_COSMO_Area_square_ang 586.98

PM7_COSMO_Volue_cubic_ang 796.65

PM7_Electron_Affinity_ev 0.761

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.836

PM7_Global_Hardness_ev 3.918

PM7_Global_Softness_ev 0.2552322613578356

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.9795

PM7_Electrophilicity_ev 2.7939051812149054

OPENEYE_Name ~{N}-[(1~{R})-1-[(7-methyl-1~{H}-indazol-5-yl)methyl]-2-[4-(1-methyl-4-piperidyl)piperazin-1-yl]-2-oxo-ethyl]-4-(2-oxo-1~{H}-quinolin-3-yl)piperidine-1-carboxamide

SMILES c1ccc2c(c1)cc(c(=O)[nH]2)C3CCN(CC3)C(=O)NC(C(=O)N4CCN(CC4)C5CCN(CC5)C)Cc6cc7cn[nH]c7c(c6)C

Canonical_SMILES CN1CCC(CC1)N1CCN(CC1)C(=O)[C@H](NC(=O)N1CC[C@H](CC1)c1cc2ccccc2[nH]c1=O)Cc1cc(C)c2c(c1)cn[nH]2

InChI 1/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/f/h38-40H

InChI_3D 1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1

AuxInfo 1/1/N:33,34,1,2,3,4,19,20,21,22,25,26,23,24,29,30,27,28,6,5,35,14,7,11,10,31,9,8,32,15,13,36,12,16,17,18,37,39,44,38,43,42,40,41,45,46,47/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;s6;s8d11;d4s9;s9;d14;s15;;;;;;;s19;s20;s21;s22;;;s27;s28;s15s19s20;s21s22;s11;;s10;s17s35;d7;s12s37;s13s16;s17s27s28;s18s23s24;s29s30s32;s25s26s34;s18s36;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s39;s44;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;10.2073,-2.9336,0;8.4959,-3.2264,0;11.2311,-4.4567,0;10.3797,-3.9187,0;1.7371,0,0;9.2697,-2.5839,0;8.6596,-4.2187,0;9.6049,-4.562,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.7682,.3739,0;7.3117,-.0089,0;4.9792,-1.2843,0;4.6892,.4263,0;12.9372,4.2743,0;12.9274,2.5394,0;5.9703,-1.1162,0;5.6802,.5943,0;13.9424,4.2687,0;13.9326,2.5337,0;9.3686,1.9971,0;10.475,.6609,0;10.1428,2.6381,0;11.2491,1.3018,0;4.3437,-.5122,0;12.4348,3.4096,0;7.8903,-4.8575,0;15.4452,3.3928,0;9.1026,-1.5979,0;8.9354,-.612,0;10.9824,-5.4327,0;9.9775,-5.4976,0;2.6125,1.5125,0;9.5385,1.0116,0;6.3258,-.1761,0;11.0869,2.2936,0;14.4452,3.3984,0;7.9495,-.7792,0;4.3535,1.4968,0;7.8308,.7221,0;7.6599,.9285,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;10.5918,-2.614,0;8.0275,-3.0516,0;11.6956,-4.2718,0;2.6011,-1.0053,0;4.5441,-1.5306,0;5.1467,-1.7554,0;4.692,.9263,0;4.1972,.5154,0;12.468,4.4471,0;13.0263,4.7663,0;13.011,2.0464,0;12.4563,2.3719,0;5.966,-1.6162,0;6.4617,-1.2082,0;6.1139,.8432,0;5.5114,1.065,0;13.8573,4.7614,0;14.4125,4.4389,0;14.4008,2.3582,0;13.8421,2.042,0;8.898,1.8283,0;9.1211,2.4315,0;10.8556,.3366,0;10.2213,.23,0;9.7613,2.9613,0;10.394,3.0704,0;11.7207,1.4679,0;11.4954,.8667,0;4.0194,-.8927,0;12.0533,3.7328,0;7.5709,-4.4728,0;8.2097,-5.2421,0;7.5056,-5.1769,0;15.448,3.8927,0;15.4424,2.8928,0;15.9452,3.3899,0;8.6096,-1.6815,0;9.5955,-1.5144,0;9.4284,-.5284,0;9.7103,-5.9202,0;2.614,2.0125,0;7.7754,-1.2479,0;

Duplicates DB15688_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.sdf

Formula	C₃₆H₄₆N₈O₃
MW	638.81
InChIKey	JJVAPHYEOZSKJZ-PHPSLVJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	47
Number_Rings	7
Number_Bonds	99
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.45
logP	3.594
PSA	120.67
MR	199.658
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.519
PM7_Total_Energy_ev	-7417.97475
PM7_Electronic_Energy_ev	-85531.57047
PM7_Dipole_Debye	7.49659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.761
PM7_COSMO_Area_square_ang	586.98
PM7_COSMO_Volue_cubic_ang	796.65
PM7_Electron_Affinity_ev	0.761
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.836
PM7_Global_Hardness_ev	3.918
PM7_Global_Softness_ev	0.2552322613578356
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.9795
PM7_Electrophilicity_ev	2.7939051812149054
OPENEYE_Name	~{N}-[(1~{R})-1-[(7-methyl-1~{H}-indazol-5-yl)methyl]-2-[4-(1-methyl-4-piperidyl)piperazin-1-yl]-2-oxo-ethyl]-4-(2-oxo-1~{H}-quinolin-3-yl)piperidine-1-carboxamide
SMILES	c1ccc2c(c1)cc(c(=O)[nH]2)C3CCN(CC3)C(=O)NC(C(=O)N4CCN(CC4)C5CCN(CC5)C)Cc6cc7cn[nH]c7c(c6)C
Canonical_SMILES	CN1CCC(CC1)N1CCN(CC1)C(=O)[C@H](NC(=O)N1CC[C@H](CC1)c1cc2ccccc2[nH]c1=O)Cc1cc(C)c2c(c1)cn[nH]2
InChI	1/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/f/h38-40H
InChI_3D	1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1
AuxInfo	1/1/N:33,34,1,2,3,4,19,20,21,22,25,26,23,24,29,30,27,28,6,5,35,14,7,11,10,31,9,8,32,15,13,36,12,16,17,18,37,39,44,38,43,42,40,41,45,46,47/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s7;d3;s5d6;s6;s8d11;d4s9;s9;d14;s15;;;;;;;s19;s20;s21;s22;;;s27;s28;s15s19s20;s21s22;s11;;s10;s17s35;d7;s12s37;s13s16;s17s27s28;s18s23s24;s29s30s32;s25s26s34;s18s36;d16;d17;d18;s1;s2;s3;s4;s5;s6;s7;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s38;s39;s44;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;10.2073,-2.9336,0;8.4959,-3.2264,0;11.2311,-4.4567,0;10.3797,-3.9187,0;1.7371,0,0;9.2697,-2.5839,0;8.6596,-4.2187,0;9.6049,-4.562,0;1.7414,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;8.7682,.3739,0;7.3117,-.0089,0;4.9792,-1.2843,0;4.6892,.4263,0;12.9372,4.2743,0;12.9274,2.5394,0;5.9703,-1.1162,0;5.6802,.5943,0;13.9424,4.2687,0;13.9326,2.5337,0;9.3686,1.9971,0;10.475,.6609,0;10.1428,2.6381,0;11.2491,1.3018,0;4.3437,-.5122,0;12.4348,3.4096,0;7.8903,-4.8575,0;15.4452,3.3928,0;9.1026,-1.5979,0;8.9354,-.612,0;10.9824,-5.4327,0;9.9775,-5.4976,0;2.6125,1.5125,0;9.5385,1.0116,0;6.3258,-.1761,0;11.0869,2.2936,0;14.4452,3.3984,0;7.9495,-.7792,0;4.3535,1.4968,0;7.8308,.7221,0;7.6599,.9285,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;10.5918,-2.614,0;8.0275,-3.0516,0;11.6956,-4.2718,0;2.6011,-1.0053,0;4.5441,-1.5306,0;5.1467,-1.7554,0;4.692,.9263,0;4.1972,.5154,0;12.468,4.4471,0;13.0263,4.7663,0;13.011,2.0464,0;12.4563,2.3719,0;5.966,-1.6162,0;6.4617,-1.2082,0;6.1139,.8432,0;5.5114,1.065,0;13.8573,4.7614,0;14.4125,4.4389,0;14.4008,2.3582,0;13.8421,2.042,0;8.898,1.8283,0;9.1211,2.4315,0;10.8556,.3366,0;10.2213,.23,0;9.7613,2.9613,0;10.394,3.0704,0;11.7207,1.4679,0;11.4954,.8667,0;4.0194,-.8927,0;12.0533,3.7328,0;7.5709,-4.4728,0;8.2097,-5.2421,0;7.5056,-5.1769,0;15.448,3.8927,0;15.4424,2.8928,0;15.9452,3.3899,0;8.6096,-1.6815,0;9.5955,-1.5144,0;9.4284,-.5284,0;9.7103,-5.9202,0;2.614,2.0125,0;7.7754,-1.2479,0;
Duplicates	DB15688_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/DB15688_p0.sdf