CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17034_p7_t0 (13283)

Formula C₂₂H₂₆N₃O₃

MW 380.47

InChIKey BWDQBBCUWLSASG-ABSGYDDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 5

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 1.6973

PSA 89.79

MR 110.924

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.88021

PM7_Total_Energy_ev -4488.99006

PM7_Electronic_Energy_ev -38528.91601

PM7_Dipole_Debye 14.07235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.371

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 379.64

PM7_COSMO_Volue_cubic_ang 489.96

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 11.371

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -7.7085

PM7_Electronigativity_ev 7.7085

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 8.112078122866894

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

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

Canonical_SMILES OCC[N@@H+](Cc1ccc(cc1)/C=C/C(=O)NO)CCc1c[nH]c2c1cccc2

InChI 1/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/p+1/fC22H26N3O3/h24-25H/q+1

InChI_3D 1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/p+1/b10-9+

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,15,16,18,20,21,22,9,19,11,12,13,10,14,17,23,24,25,27,26,28/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d9s10;d8s10;s11;w15;s16;s13;s12;s18;;s21;s9s14;s17;s19s20s21;d17;s22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s25;/rC:;0,1.0058,0;.868,-.4978,0;.0117,-3.426,0;.5477,-5.0762,0;.9677,-3.1155,0;1.5037,-4.7656,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.1935,-4.4048,0;1.7186,-3.7837,0;2.6938,-.3125,0;1.736,1.0058,0;-1.1445,-4.7138,0;-1.3525,-5.6919,0;-2.3036,-6.0009,0;3.0028,-1.2636,0;2.6696,-3.4747,0;3.3117,-2.2146,0;3.9297,-4.1168,0;4.2387,-5.0679,0;2.6938,1.3169,0;-2.5115,-6.979,0;3.6207,-3.1657,0;-3.0467,-5.3317,0;4.5476,-6.0189,0;-3.4626,-7.288,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.3604,-3.092,0;.443,-5.5651,0;1.0702,-2.6261,0;1.8743,-5.1013,0;.868,2.0138,0;3.7858,.5023,0;-1.5161,-4.3792,0;-.9809,-6.0265,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.5152,-2.9992,0;2.8241,-3.9502,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.7142,-4.9134,0;3.7631,-5.2223,0;2.8483,1.7924,0;-2.14,-7.3136,0;5.0367,-6.1229,0;-3.5666,-7.7771,0;4.0962,-3.0112,0;

Duplicates DB17034_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.sdf

Formula	C₂₂H₂₆N₃O₃
MW	380.47
InChIKey	BWDQBBCUWLSASG-ABSGYDDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	5
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	1.6973
PSA	89.79
MR	110.924
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.88021
PM7_Total_Energy_ev	-4488.99006
PM7_Electronic_Energy_ev	-38528.91601
PM7_Dipole_Debye	14.07235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.371
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	379.64
PM7_COSMO_Volue_cubic_ang	489.96
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	11.371
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-7.7085
PM7_Electronigativity_ev	7.7085
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	8.112078122866894
OPENEYE_Name	(~{R})-[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]phenyl]methyl-(2-hydroxyethyl)-[2-(1~{H}-indol-3-yl)ethyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CC[NH+](Cc3ccc(cc3)C=CC(=O)NO)CCO
Canonical_SMILES	OCC[N@@H+](Cc1ccc(cc1)/C=C/C(=O)NO)CCc1c[nH]c2c1cccc2
InChI	1/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/p+1/fC22H26N3O3/h24-25H/q+1
InChI_3D	1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/p+1/b10-9+
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,15,16,18,20,21,22,9,19,11,12,13,10,14,17,23,24,25,27,26,28/E:(5,6)(7,8)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;d3;s4d5;s6d7;d9s10;d8s10;s11;w15;s16;s13;s12;s18;;s21;s9s14;s17;s19s20s21;d17;s22;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s27;s28;s25;/rC:;0,1.0058,0;.868,-.4978,0;.0117,-3.426,0;.5477,-5.0762,0;.9677,-3.1155,0;1.5037,-4.7656,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;-.1935,-4.4048,0;1.7186,-3.7837,0;2.6938,-.3125,0;1.736,1.0058,0;-1.1445,-4.7138,0;-1.3525,-5.6919,0;-2.3036,-6.0009,0;3.0028,-1.2636,0;2.6696,-3.4747,0;3.3117,-2.2146,0;3.9297,-4.1168,0;4.2387,-5.0679,0;2.6938,1.3169,0;-2.5115,-6.979,0;3.6207,-3.1657,0;-3.0467,-5.3317,0;4.5476,-6.0189,0;-3.4626,-7.288,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;-.3604,-3.092,0;.443,-5.5651,0;1.0702,-2.6261,0;1.8743,-5.1013,0;.868,2.0138,0;3.7858,.5023,0;-1.5161,-4.3792,0;-.9809,-6.0265,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.5152,-2.9992,0;2.8241,-3.9502,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4541,-4.2713,0;4.4052,-3.9623,0;4.7142,-4.9134,0;3.7631,-5.2223,0;2.8483,1.7924,0;-2.14,-7.3136,0;5.0367,-6.1229,0;-3.5666,-7.7771,0;4.0962,-3.0112,0;
Duplicates	DB17034_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17034_p7_t0.sdf