CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12985_p7 (10752)

Formula C₂₁H₂₇N₆O₂

MW 395.48

InChIKey PAWIYAYFNXQGAP-VLURXPIJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.5232

PSA 99.89

MR 115.318

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 178.08228

PM7_Total_Energy_ev -4643.26742

PM7_Electronic_Energy_ev -37725.7257

PM7_Dipole_Debye 19.57515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.969

PM7_LUMO_Energy_ev -3.62

PM7_COSMO_Area_square_ang 426.76

PM7_COSMO_Volue_cubic_ang 478.48

PM7_Electron_Affinity_ev 3.62

PM7_Ionization_Energy_ev 10.969

PM7_Energy_Gap_ev 7.349

PM7_Global_Hardness_ev 3.6745

PM7_Global_Softness_ev 0.27214587018641995

PM7_Chemical_Potential_ev -7.2945

PM7_Electronigativity_ev 7.2945

PM7_Back_Donation_Energy_ev -0.918625

PM7_Electrophilicity_ev 7.24040417063546

OPENEYE_Name [1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-piperidyl]methyl-[(1-methylindol-3-yl)methyl]ammonium

SMILES c1ccc2c(c1)c(cn2C)C[NH2+]CC3CCN(CC3)c4ncc(cn4)C(=O)NO

Canonical_SMILES ONC(=O)c1cnc(nc1)N1CCC(CC1)C[NH2+]Cc1cn(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)/p+1/fC21H27N6O2/h22,25H/q+1

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)/p+1

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:56nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.6733,-8.6956,0;3.2844,-9.3396,0;3.2858,.5023,0;1.736,-.0012,0;2.2951,-9.4852,0;2.6938,-.3125,0;1.736,1.0058,0;3.0363,-7.6223,0;1.9253,-10.4144,0;4.7801,-5.6158,0;3.1708,-4.9673,0;4.4044,-6.5481,0;2.7951,-5.8997,0;4.1614,-4.8301,0;3.0028,2.268,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.0408,-7.7602,0;3.6581,-8.412,0;2.6938,1.3169,0;3.41,-6.6948,0;2.5451,-11.1992,0;3.3117,-2.2146,0;.9358,-10.5587,0;2.1753,-12.1283,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.1786,-8.7685,0;3.5938,-9.7324,0;3.7858,.5023,0;5.1136,-5.2432,0;5.2046,-5.8799,0;2.6818,-4.8633,0;3.1888,-4.4676,0;4.8938,-6.6507,0;4.3894,-7.0479,0;2.4595,-6.2702,0;2.3714,-5.6343,0;4.6024,-4.5945,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;3.0398,-11.127,0;3.7873,-2.0602,0;2.4851,-12.5207,0;2.8362,-2.3691,0;

Duplicates DB12985_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.sdf

Formula	C₂₁H₂₇N₆O₂
MW	395.48
InChIKey	PAWIYAYFNXQGAP-VLURXPIJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.5232
PSA	99.89
MR	115.318
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	178.08228
PM7_Total_Energy_ev	-4643.26742
PM7_Electronic_Energy_ev	-37725.7257
PM7_Dipole_Debye	19.57515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.969
PM7_LUMO_Energy_ev	-3.62
PM7_COSMO_Area_square_ang	426.76
PM7_COSMO_Volue_cubic_ang	478.48
PM7_Electron_Affinity_ev	3.62
PM7_Ionization_Energy_ev	10.969
PM7_Energy_Gap_ev	7.349
PM7_Global_Hardness_ev	3.6745
PM7_Global_Softness_ev	0.27214587018641995
PM7_Chemical_Potential_ev	-7.2945
PM7_Electronigativity_ev	7.2945
PM7_Back_Donation_Energy_ev	-0.918625
PM7_Electrophilicity_ev	7.24040417063546
OPENEYE_Name	[1-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-4-piperidyl]methyl-[(1-methylindol-3-yl)methyl]ammonium
SMILES	c1ccc2c(c1)c(cn2C)C[NH2+]CC3CCN(CC3)c4ncc(cn4)C(=O)NO
Canonical_SMILES	ONC(=O)c1cnc(nc1)N1CCC(CC1)C[NH2+]Cc1cn(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)/p+1/fC21H27N6O2/h22,25H/q+1
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)/p+1
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:56nCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.6733,-8.6956,0;3.2844,-9.3396,0;3.2858,.5023,0;1.736,-.0012,0;2.2951,-9.4852,0;2.6938,-.3125,0;1.736,1.0058,0;3.0363,-7.6223,0;1.9253,-10.4144,0;4.7801,-5.6158,0;3.1708,-4.9673,0;4.4044,-6.5481,0;2.7951,-5.8997,0;4.1614,-4.8301,0;3.0028,2.268,0;3.0028,-1.2636,0;3.6207,-3.1657,0;2.0408,-7.7602,0;3.6581,-8.412,0;2.6938,1.3169,0;3.41,-6.6948,0;2.5451,-11.1992,0;3.3117,-2.2146,0;.9358,-10.5587,0;2.1753,-12.1283,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.1786,-8.7685,0;3.5938,-9.7324,0;3.7858,.5023,0;5.1136,-5.2432,0;5.2046,-5.8799,0;2.6818,-4.8633,0;3.1888,-4.4676,0;4.8938,-6.6507,0;4.3894,-7.0479,0;2.4595,-6.2702,0;2.3714,-5.6343,0;4.6024,-4.5945,0;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;3.1452,-3.3202,0;4.0962,-3.0112,0;3.0398,-11.127,0;3.7873,-2.0602,0;2.4851,-12.5207,0;2.8362,-2.3691,0;
Duplicates	DB12985_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12985_p7.sdf