CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13635_p0 (11410)

Formula C₂₁H₂₅N₃O₃

MW 367.45

InChIKey KJAMZCVTJDTESW-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.7179

PSA 61.88

MR 109.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.3225

PM7_Total_Energy_ev -4361.28086

PM7_Electronic_Energy_ev -36234.2409

PM7_Dipole_Debye 4.59537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.235

PM7_COSMO_Area_square_ang 392.09

PM7_COSMO_Volue_cubic_ang 450.93

PM7_Electron_Affinity_ev 0.235

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.349

PM7_Global_Hardness_ev 4.1745

PM7_Global_Softness_ev 0.23954964666427117

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.043625

PM7_Electrophilicity_ev 2.328864564618517

OPENEYE_Name ethyl ~{N}-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

SMILES c1ccc2c(c1)CCc3ccc(cc3N2C(=O)CN(C)C)NC(=O)OCC

Canonical_SMILES CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(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)/f/h22H

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)

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:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.8523,-2.7654,0;7.1443,-1.305,0;2.3292,1.193,0;3.3333,1.1944,0;9.7894,-1.3629,0;.2564,-3.2768,0;1.129,-4.773,0;1.9885,-3.2692,0;8.8375,-1.6695,0;2.8446,-1.0154,0;6.1924,-1.6115,0;1.1246,-3.773,0;3.7205,-3.2616,0;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;.5045,-2.8427,0;.0083,-3.7109,0;-.1777,-3.0287,0;1.629,-4.7708,0;.629,-4.7752,0;1.1312,-5.273,0;2.2404,-3.7011,0;1.7366,-2.8373,0;8.6843,-1.1935,0;8.9908,-2.1454,0;6.0872,-2.1003,0;

Duplicates DB13635_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.sdf

Formula	C₂₁H₂₅N₃O₃
MW	367.45
InChIKey	KJAMZCVTJDTESW-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.7179
PSA	61.88
MR	109.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.3225
PM7_Total_Energy_ev	-4361.28086
PM7_Electronic_Energy_ev	-36234.2409
PM7_Dipole_Debye	4.59537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.235
PM7_COSMO_Area_square_ang	392.09
PM7_COSMO_Volue_cubic_ang	450.93
PM7_Electron_Affinity_ev	0.235
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.349
PM7_Global_Hardness_ev	4.1745
PM7_Global_Softness_ev	0.23954964666427117
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.043625
PM7_Electrophilicity_ev	2.328864564618517
OPENEYE_Name	ethyl ~{N}-[11-[2-(dimethylamino)acetyl]-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2C(=O)CN(C)C)NC(=O)OCC
Canonical_SMILES	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(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)/f/h22H
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)
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:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;2.8523,-2.7654,0;7.1443,-1.305,0;2.3292,1.193,0;3.3333,1.1944,0;9.7894,-1.3629,0;.2564,-3.2768,0;1.129,-4.773,0;1.9885,-3.2692,0;8.8375,-1.6695,0;2.8446,-1.0154,0;6.1924,-1.6115,0;1.1246,-3.773,0;3.7205,-3.2616,0;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;.5045,-2.8427,0;.0083,-3.7109,0;-.1777,-3.0287,0;1.629,-4.7708,0;.629,-4.7752,0;1.1312,-5.273,0;2.2404,-3.7011,0;1.7366,-2.8373,0;8.6843,-1.1935,0;8.9908,-2.1454,0;6.0872,-2.1003,0;
Duplicates	DB13635_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13635_p0.sdf