CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13635_p7 (11411)

Formula C₂₁H₂₆N₃O₃

MW 368.45

InChIKey KJAMZCVTJDTESW-ROZVTIEONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.3008

PSA 63.08

MR 111.008

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.68917

PM7_Total_Energy_ev -4368.60846

PM7_Electronic_Energy_ev -36620.23134

PM7_Dipole_Debye 19.9112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.95

PM7_LUMO_Energy_ev -4.03

PM7_COSMO_Area_square_ang 395.61

PM7_COSMO_Volue_cubic_ang 454.61

PM7_Electron_Affinity_ev 4.03

PM7_Ionization_Energy_ev 10.95

PM7_Energy_Gap_ev 6.92

PM7_Global_Hardness_ev 3.46

PM7_Global_Softness_ev 0.28901734104046245

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -0.865

PM7_Electrophilicity_ev 8.106950867052023

OPENEYE_Name [2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxo-ethyl]-dimethyl-ammonium

SMILES c1ccc2c(c1)CCc3ccc(cc3N2C(=O)C[NH+](C)C)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)c1ccccc1CC2

InChI 1/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)/p+1/fC21H26N3O3/h22-23H/q+1

InChI_3D 1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)/p+1

AuxInfo 1/1/N:17,18,19,21,1,2,3,5,15,16,4,6,7,20,8,9,12,10,11,13,14,23,24,22,25,26,27/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s8;s9s15;;;;s13;s17;s10s11s13;s12s14;s18s19s20;d13;d14;s14s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;2.849,-2.0154,0;7.1443,-1.305,0;2.3292,1.193,0;3.3333,1.1944,0;9.7894,-1.3629,0;4.0892,-3.876,0;5.4536,-3.504,0;3.7172,-2.5116,0;8.8375,-1.6695,0;2.8446,-1.0154,0;6.1924,-1.6115,0;4.5854,-3.0078,0;1.9852,-2.5192,0;7.3547,-.3274,0;7.8857,-1.976,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;9.9427,-1.8388,0;9.6361,-.887,0;10.2653,-1.2096,0;3.6551,-3.6279,0;4.5233,-4.1241,0;3.8411,-4.3101,0;5.2055,-3.9381,0;5.7017,-3.0699,0;5.8877,-3.7521,0;3.4691,-2.9457,0;3.9653,-2.0775,0;8.6843,-1.1935,0;8.9908,-2.1454,0;6.0872,-2.1003,0;4.8335,-2.5737,0;

Duplicates DB13635_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.sdf

Formula	C₂₁H₂₆N₃O₃
MW	368.45
InChIKey	KJAMZCVTJDTESW-ROZVTIEONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.3008
PSA	63.08
MR	111.008
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.68917
PM7_Total_Energy_ev	-4368.60846
PM7_Electronic_Energy_ev	-36620.23134
PM7_Dipole_Debye	19.9112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.95
PM7_LUMO_Energy_ev	-4.03
PM7_COSMO_Area_square_ang	395.61
PM7_COSMO_Volue_cubic_ang	454.61
PM7_Electron_Affinity_ev	4.03
PM7_Ionization_Energy_ev	10.95
PM7_Energy_Gap_ev	6.92
PM7_Global_Hardness_ev	3.46
PM7_Global_Softness_ev	0.28901734104046245
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-0.865
PM7_Electrophilicity_ev	8.106950867052023
OPENEYE_Name	[2-[2-(ethoxycarbonylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-2-oxo-ethyl]-dimethyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2C(=O)C[NH+](C)C)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1ccc2c(c1)N(C(=O)C[NH+](C)C)c1ccccc1CC2
InChI	1/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)/p+1/fC21H26N3O3/h22-23H/q+1
InChI_3D	1S/C21H25N3O3/c1-4-27-21(26)22-17-12-11-16-10-9-15-7-5-6-8-18(15)24(19(16)13-17)20(25)14-23(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,22,26)/p+1
AuxInfo	1/1/N:17,18,19,21,1,2,3,5,15,16,4,6,7,20,8,9,12,10,11,13,14,23,24,22,25,26,27/E:(2,3)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;;s8;s9s15;;;;s13;s17;s10s11s13;s12s14;s18s19s20;d13;d14;s14s21;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s23;s24;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;2.849,-2.0154,0;7.1443,-1.305,0;2.3292,1.193,0;3.3333,1.1944,0;9.7894,-1.3629,0;4.0892,-3.876,0;5.4536,-3.504,0;3.7172,-2.5116,0;8.8375,-1.6695,0;2.8446,-1.0154,0;6.1924,-1.6115,0;4.5854,-3.0078,0;1.9852,-2.5192,0;7.3547,-.3274,0;7.8857,-1.976,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;9.9427,-1.8388,0;9.6361,-.887,0;10.2653,-1.2096,0;3.6551,-3.6279,0;4.5233,-4.1241,0;3.8411,-4.3101,0;5.2055,-3.9381,0;5.7017,-3.0699,0;5.8877,-3.7521,0;3.4691,-2.9457,0;3.9653,-2.0775,0;8.6843,-1.1935,0;8.9908,-2.1454,0;6.0872,-2.1003,0;4.8335,-2.5737,0;
Duplicates	DB13635_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p7.sdf