CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06212 (5728)

Formula C₂₆H₂₅ClN₂O₃

MW 448.95

InChIKey GYHCTFXIZSNGJT-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.95

logP 5.8211

PSA 69.64

MR 131.277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.3104

PM7_Total_Energy_ev -5056.55331

PM7_Electronic_Energy_ev -44031.98844

PM7_Dipole_Debye 6.55927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.841

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 445.27

PM7_COSMO_Volue_cubic_ang 530.78

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 8.841

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -4.7255

PM7_Electronigativity_ev 4.7255

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 2.7129571437249425

OPENEYE_Name ~{N}-[4-[(5~{R})-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methyl-phenyl]-2-methyl-benzamide

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)O)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C

InChI 1/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1

AuxInfo 1/1/N:25,26,2,1,21,5,3,22,8,7,4,6,23,10,9,14,15,18,17,12,11,13,16,24,20,19,32,28,27,31,30,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;s4;d3;s9;d5s12;s10d11;s6d13;s7d10;s8d9;s11;s12;;s21;s21;s13s22;s14;s15;s16s19s23;s17s20;d19;d20;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s28;s31;/rC:-3.4875,-6.8827,0;-3.2692,-7.8586,0;-2.7555,-6.2014,0;-.039,-2.4961,0;-2.309,-8.1562,0;3.0837,-1.0052,0;-.7748,-3.1809,0;3.9567,-.5076,0;3.0895,1.006,0;.4072,-4.4509,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;1.143,-3.7661,0;2.2192,-.5026,0;-.5554,-4.1618,0;3.9596,.4979,0;1.6481,-2.1108,0;-1.0634,-5.8177,0;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;1.4241,-1.1362,0;-1.2874,-4.8431,0;2.6042,-2.404,0;-.1073,-6.111,0;.6725,2.7199,0;4.8276,.9945,0;-3.9651,-6.7347,0;-3.6367,-8.1977,0;-2.8668,-5.714,0;-.1504,-2.0086,0;-2.1999,-8.6442,0;3.0816,-1.5052,0;-1.2524,-3.0329,0;4.3887,-.7594,0;3.0902,1.506,0;.5207,-4.9379,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-.7601,-8.2516,0;-.4641,-7.2965,0;-.1345,-7.9221,0;1.9536,-4.5362,0;2.2454,-3.5797,0;2.5777,-4.2039,0;-1.7654,-4.6965,0;.9549,3.1325,0;

Duplicates DB06212

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.sdf

Formula	C₂₆H₂₅ClN₂O₃
MW	448.95
InChIKey	GYHCTFXIZSNGJT-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.95
logP	5.8211
PSA	69.64
MR	131.277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.3104
PM7_Total_Energy_ev	-5056.55331
PM7_Electronic_Energy_ev	-44031.98844
PM7_Dipole_Debye	6.55927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.841
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	445.27
PM7_COSMO_Volue_cubic_ang	530.78
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	8.841
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-4.7255
PM7_Electronigativity_ev	4.7255
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	2.7129571437249425
OPENEYE_Name	~{N}-[4-[(5~{R})-7-chloro-5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methyl-phenyl]-2-methyl-benzamide
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C)C(=O)N3c4ccc(cc4C(CCC3)O)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C
InChI	1/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)/t24-/m1/s1
AuxInfo	1/1/N:25,26,2,1,21,5,3,22,8,7,4,6,23,10,9,14,15,18,17,12,11,13,16,24,20,19,32,28,27,31,30,29/F:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;;d4;d6;;;s4;d3;s9;d5s12;s10d11;s6d13;s7d10;s8d9;s11;s12;;s21;s21;s13s22;s14;s15;s16s19s23;s17s20;d19;d20;s24;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s28;s31;/rC:-3.4875,-6.8827,0;-3.2692,-7.8586,0;-2.7555,-6.2014,0;-.039,-2.4961,0;-2.309,-8.1562,0;3.0837,-1.0052,0;-.7748,-3.1809,0;3.9567,-.5076,0;3.0895,1.006,0;.4072,-4.4509,0;.9162,-2.7921,0;-1.7954,-6.499,0;2.222,.5029,0;-1.5673,-7.478,0;1.143,-3.7661,0;2.2192,-.5026,0;-.5554,-4.1618,0;3.9596,.4979,0;1.6481,-2.1108,0;-1.0634,-5.8177,0;;.4384,.9159,0;.436,-.9143,0;1.429,1.1418,0;-.6121,-7.774,0;2.0995,-4.0579,0;1.4241,-1.1362,0;-1.2874,-4.8431,0;2.6042,-2.404,0;-.1073,-6.111,0;.6725,2.7199,0;4.8276,.9945,0;-3.9651,-6.7347,0;-3.6367,-8.1977,0;-2.8668,-5.714,0;-.1504,-2.0086,0;-2.1999,-8.6442,0;3.0816,-1.5052,0;-1.2524,-3.0329,0;4.3887,-.7594,0;3.0902,1.506,0;.5207,-4.9379,0;-.3915,-.3111,0;-.391,.3116,0;-.0492,1.0264,0;.4381,1.4159,0;.4365,-1.4143,0;-.0516,-1.0249,0;1.821,1.4522,0;-.7601,-8.2516,0;-.4641,-7.2965,0;-.1345,-7.9221,0;1.9536,-4.5362,0;2.2454,-3.5797,0;2.5777,-4.2039,0;-1.7654,-4.6965,0;.9549,3.1325,0;
Duplicates	DB06212
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06212.sdf