CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12985_p0 (10751)

Formula C₂₁H₂₆N₆O₂

MW 394.48

InChIKey PAWIYAYFNXQGAP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 2.9403

PSA 95.31

MR 114.06

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.63018

PM7_Total_Energy_ev -4635.77891

PM7_Electronic_Energy_ev -37286.6105

PM7_Dipole_Debye 7.90374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 425.19

PM7_COSMO_Volue_cubic_ang 477.34

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 7.625

PM7_Global_Hardness_ev 3.8125

PM7_Global_Softness_ev 0.26229508196721313

PM7_Chemical_Potential_ev -4.4815

PM7_Electronigativity_ev 4.4815

PM7_Back_Donation_Energy_ev -0.953125

PM7_Electrophilicity_ev 2.633946524590164

OPENEYE_Name 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]-1-piperidyl]pyrimidine-5-carbohydroxamic acid

SMILES c1ccc2c(c1)c(cn2C)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1CCC(CC1)CNCc1cn(c2c1cccc2)C

InChI 1/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)/f/h25H

InChI_3D 1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)

AuxInfo 1/1/N:19,1,2,3,4,14,15,16,17,21,20,5,6,7,18,9,10,8,11,13,12,27,22,23,26,24,25,28,29/E:(6,7)(8,9)(12,13)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;s14s15;;s10;s18;s5d12;d6s12;s7s11s19;s12s16s17;s13;s20s21;d13;s26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.1052,-6.874,0;9.4684,-5.8007,0;3.2858,.5023,0;1.736,-.0012,0;9.0999,-6.7304,0;2.6938,-.3125,0;1.736,1.0058,0;7.8572,-5.1571,0;9.7197,-7.5152,0;6.9914,-2.6436,0;5.6252,-3.713,0;7.611,-3.4351,0;6.2448,-4.5045,0;6.0016,-2.7865,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2899,-2.4226,0;7.4789,-6.0881,0;8.852,-5.0134,0;2.6938,1.3169,0;7.2408,-4.3696,0;10.7092,-7.3709,0;3.3117,-2.2146,0;9.3499,-8.4443,0;11.329,-8.1557,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.921,-7.3389,0;9.9633,-5.7293,0;3.7858,.5023,0;6.8355,-2.1685,0;7.4324,-2.408,0;5.2906,-4.0846,0;5.2014,-3.4476,0;7.9445,-3.0626,0;8.0363,-3.698,0;6.3978,-4.9805,0;5.803,-4.7388,0;6.0181,-2.2868,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;10.8941,-6.9063,0;2.9772,-2.5862,0;11.8237,-8.0835,0;

Duplicates DB12985_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.sdf

Formula	C₂₁H₂₆N₆O₂
MW	394.48
InChIKey	PAWIYAYFNXQGAP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	2.9403
PSA	95.31
MR	114.06
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.63018
PM7_Total_Energy_ev	-4635.77891
PM7_Electronic_Energy_ev	-37286.6105
PM7_Dipole_Debye	7.90374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	425.19
PM7_COSMO_Volue_cubic_ang	477.34
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	7.625
PM7_Global_Hardness_ev	3.8125
PM7_Global_Softness_ev	0.26229508196721313
PM7_Chemical_Potential_ev	-4.4815
PM7_Electronigativity_ev	4.4815
PM7_Back_Donation_Energy_ev	-0.953125
PM7_Electrophilicity_ev	2.633946524590164
OPENEYE_Name	2-[4-[[(1-methylindol-3-yl)methylamino]methyl]-1-piperidyl]pyrimidine-5-carbohydroxamic acid
SMILES	c1ccc2c(c1)c(cn2C)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1CCC(CC1)CNCc1cn(c2c1cccc2)C
InChI	1/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)/f/h25H
InChI_3D	1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
AuxInfo	1/1/N:19,1,2,3,4,14,15,16,17,21,20,5,6,7,18,9,10,8,11,13,12,27,22,23,26,24,25,28,29/E:(6,7)(8,9)(12,13)(23,24)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d3;d5s6;d7s8;d4s8;;s9;;;s14;s15;s14s15;;s10;s18;s5d12;d6s12;s7s11s19;s12s16s17;s13;s20s21;d13;s26;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;8.1052,-6.874,0;9.4684,-5.8007,0;3.2858,.5023,0;1.736,-.0012,0;9.0999,-6.7304,0;2.6938,-.3125,0;1.736,1.0058,0;7.8572,-5.1571,0;9.7197,-7.5152,0;6.9914,-2.6436,0;5.6252,-3.713,0;7.611,-3.4351,0;6.2448,-4.5045,0;6.0016,-2.7865,0;3.0028,2.268,0;3.0028,-1.2636,0;4.2899,-2.4226,0;7.4789,-6.0881,0;8.852,-5.0134,0;2.6938,1.3169,0;7.2408,-4.3696,0;10.7092,-7.3709,0;3.3117,-2.2146,0;9.3499,-8.4443,0;11.329,-8.1557,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.921,-7.3389,0;9.9633,-5.7293,0;3.7858,.5023,0;6.8355,-2.1685,0;7.4324,-2.408,0;5.2906,-4.0846,0;5.2014,-3.4476,0;7.9445,-3.0626,0;8.0363,-3.698,0;6.3978,-4.9805,0;5.803,-4.7388,0;6.0181,-2.2868,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1859,-2.9117,0;4.3939,-1.9335,0;10.8941,-6.9063,0;2.9772,-2.5862,0;11.8237,-8.0835,0;
Duplicates	DB12985_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p0.sdf