CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06603_p0_t1 (5944)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey YNWNTMJUWZRIDQ-YWGBBFIZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.008

PSA 78.9

MR 105.909

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 171.75197

PM7_Total_Energy_ev -4043.82129

PM7_Electronic_Energy_ev -32097.72686

PM7_Dipole_Debye 13.4789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.496

PM7_LUMO_Energy_ev -3.782

PM7_COSMO_Area_square_ang 382.83

PM7_COSMO_Volue_cubic_ang 432.84

PM7_Electron_Affinity_ev 3.782

PM7_Ionization_Energy_ev 11.496

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -7.639

PM7_Electronigativity_ev 7.639

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 7.5647291936738394

OPENEYE_Name 2-(2-methyl-1~{H}-indol-3-yl)ethyl-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C)CC[NH2+]Cc3ccc(cc3)CCC(=O)N=O

Canonical_SMILES O=NC(=O)CCc1ccc(cc1)C[NH2+]CCc1c(C)[nH]c2c1cccc2

InChI 1/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-9,22-23H,10-14H2,1H3/p+1/fC21H24N3O2/h22H/q+1

InChI_3D 1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-9,22-23H,10-14H2,1H3/p+1

AuxInfo 1/1/N:16,1,2,3,8,4,5,6,7,17,20,18,21,19,14,10,11,12,9,13,15,24,23,22,25,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;s9;d8s9;d12;;s14;s10;s12;s11;s15s17;s18;s15;s13s14;s19s21;d15;d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;.868,1.5138,0;1.736,-.0012,0;4.8598,-6.9799,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7867,-9.8331,0;4.2858,.5024,0;5.1688,-7.931,0;3.0028,-1.2636,0;3.9297,-4.1168,0;5.4777,-8.882,0;3.3117,-2.2146,0;6.7649,-10.0411,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.1176,-10.5762,0;7.0738,-10.9921,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.547,-7.1468,0;6.0201,-6.3434,0;3.0811,-5.7162,0;5.5562,-4.9121,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.6443,-7.7765,0;4.6932,-8.0855,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;5.0022,-9.0365,0;5.9533,-8.7276,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates DB06603_p0_t1;DB06603_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	YNWNTMJUWZRIDQ-YWGBBFIZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.008
PSA	78.9
MR	105.909
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	171.75197
PM7_Total_Energy_ev	-4043.82129
PM7_Electronic_Energy_ev	-32097.72686
PM7_Dipole_Debye	13.4789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.496
PM7_LUMO_Energy_ev	-3.782
PM7_COSMO_Area_square_ang	382.83
PM7_COSMO_Volue_cubic_ang	432.84
PM7_Electron_Affinity_ev	3.782
PM7_Ionization_Energy_ev	11.496
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-7.639
PM7_Electronigativity_ev	7.639
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	7.5647291936738394
OPENEYE_Name	2-(2-methyl-1~{H}-indol-3-yl)ethyl-[[4-(3-nitroso-3-oxo-propyl)phenyl]methyl]ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C)CC[NH2+]Cc3ccc(cc3)CCC(=O)N=O
Canonical_SMILES	O=NC(=O)CCc1ccc(cc1)C[NH2+]CCc1c(C)[nH]c2c1cccc2
InChI	1/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-9,22-23H,10-14H2,1H3/p+1/fC21H24N3O2/h22H/q+1
InChI_3D	1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-9,22-23H,10-14H2,1H3/p+1
AuxInfo	1/1/N:16,1,2,3,8,4,5,6,7,17,20,18,21,19,14,10,11,12,9,13,15,24,23,22,25,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;s9;d8s9;d12;;s14;s10;s12;s11;s15s17;s18;s15;s13s14;s19s21;d15;d22;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s24;/rC:;0,1.0058,0;.868,-.4978,0;3.881,-6.7748,0;5.5311,-6.2387,0;3.5705,-5.8187,0;5.2206,-5.2827,0;.868,1.5138,0;1.736,-.0012,0;4.8598,-6.9799,0;4.2387,-5.0679,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7867,-9.8331,0;4.2858,.5024,0;5.1688,-7.931,0;3.0028,-1.2636,0;3.9297,-4.1168,0;5.4777,-8.882,0;3.3117,-2.2146,0;6.7649,-10.0411,0;2.6938,1.3169,0;3.6207,-3.1657,0;5.1176,-10.5762,0;7.0738,-10.9921,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;3.547,-7.1468,0;6.0201,-6.3434,0;3.0811,-5.7162,0;5.5562,-4.9121,0;.868,2.0138,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;5.6443,-7.7765,0;4.6932,-8.0855,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;5.0022,-9.0365,0;5.9533,-8.7276,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	DB06603_p0_t1;DB06603_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p0_t1.sdf