CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06603_p7_t0 (5945)

Formula C₂₁H₂₄N₃O₂

MW 350.44

InChIKey FPOHNWQLNRZRFC-ZNHVJOPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 2.6919

PSA 81.73

MR 105.02

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 163.46018

PM7_Total_Energy_ev -4044.26449

PM7_Electronic_Energy_ev -30034.45205

PM7_Dipole_Debye 8.65087

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.028

PM7_LUMO_Energy_ev -4.123

PM7_COSMO_Area_square_ang 406.2

PM7_COSMO_Volue_cubic_ang 441.19

PM7_Electron_Affinity_ev 4.123

PM7_Ionization_Energy_ev 11.028

PM7_Energy_Gap_ev 6.905

PM7_Global_Hardness_ev 3.4525

PM7_Global_Softness_ev 0.28964518464880523

PM7_Chemical_Potential_ev -7.5755

PM7_Electronigativity_ev 7.5755

PM7_Back_Donation_Energy_ev -0.863125

PM7_Electrophilicity_ev 8.311107929036929

OPENEYE_Name [4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]ammonium

SMILES c1ccc2c(c1)c(c([nH]2)C)CC[NH2+]Cc3ccc(cc3)C=CC(=O)NO

Canonical_SMILES ONC(=O)/C=C/c1ccc(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/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/fC21H24N3O2/h22,24H/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/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/b11-10+

AuxInfo 1/1/N:18,1,2,3,8,4,5,6,7,15,16,19,21,20,14,10,11,12,9,13,17,24,22,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;s9;d8s9;d12;s10;w15;s16;s14;s12;s11;s19;s13s14;s17;s20s21;d17;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;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;5.1688,-7.931,0;6.1469,-8.1389,0;6.4559,-9.09,0;4.2858,.5024,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.434,-9.298,0;3.6207,-3.1657,0;5.7867,-9.8331,0;7.743,-10.249,0;-.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;4.8342,-8.3025,0;6.4815,-7.7674,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.7686,-8.9264,0;3.1452,-3.3202,0;8.2321,-10.353,0;4.0962,-3.0112,0;

Duplicates DB06603_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.sdf

Formula	C₂₁H₂₄N₃O₂
MW	350.44
InChIKey	FPOHNWQLNRZRFC-ZNHVJOPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	2.6919
PSA	81.73
MR	105.02
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	163.46018
PM7_Total_Energy_ev	-4044.26449
PM7_Electronic_Energy_ev	-30034.45205
PM7_Dipole_Debye	8.65087
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.028
PM7_LUMO_Energy_ev	-4.123
PM7_COSMO_Area_square_ang	406.2
PM7_COSMO_Volue_cubic_ang	441.19
PM7_Electron_Affinity_ev	4.123
PM7_Ionization_Energy_ev	11.028
PM7_Energy_Gap_ev	6.905
PM7_Global_Hardness_ev	3.4525
PM7_Global_Softness_ev	0.28964518464880523
PM7_Chemical_Potential_ev	-7.5755
PM7_Electronigativity_ev	7.5755
PM7_Back_Donation_Energy_ev	-0.863125
PM7_Electrophilicity_ev	8.311107929036929
OPENEYE_Name	[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c([nH]2)C)CC[NH2+]Cc3ccc(cc3)C=CC(=O)NO
Canonical_SMILES	ONC(=O)/C=C/c1ccc(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/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/fC21H24N3O2/h22,24H/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/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/p+1/b11-10+
AuxInfo	1/1/N:18,1,2,3,8,4,5,6,7,15,16,19,21,20,14,10,11,12,9,13,17,24,22,23,25,26/E:(6,7)(8,9)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;s9;d8s9;d12;s10;w15;s16;s14;s12;s11;s19;s13s14;s17;s20s21;d17;s23;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s26;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;5.1688,-7.931,0;6.1469,-8.1389,0;6.4559,-9.09,0;4.2858,.5024,0;3.0028,-1.2636,0;3.9297,-4.1168,0;3.3117,-2.2146,0;2.6938,1.3169,0;7.434,-9.298,0;3.6207,-3.1657,0;5.7867,-9.8331,0;7.743,-10.249,0;-.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;4.8342,-8.3025,0;6.4815,-7.7674,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4541,-4.2713,0;4.4052,-3.9623,0;3.7873,-2.0602,0;2.8362,-2.3691,0;2.8483,1.7924,0;7.7686,-8.9264,0;3.1452,-3.3202,0;8.2321,-10.353,0;4.0962,-3.0112,0;
Duplicates	DB06603_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06603_p7_t0.sdf