CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12361_p7 (10118)

Formula C₂₃H₂₅ClN₃O₂

MW 410.92

InChIKey URMTUEWUIGOJBW-JVTZZIKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.6134

PSA 46.87

MR 123.67

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.37361

PM7_Total_Energy_ev -4570.82802

PM7_Electronic_Energy_ev -38314.23601

PM7_Dipole_Debye 12.86376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.165

PM7_LUMO_Energy_ev -3.691

PM7_COSMO_Area_square_ang 420.89

PM7_COSMO_Volue_cubic_ang 486.72

PM7_Electron_Affinity_ev 3.691

PM7_Ionization_Energy_ev 11.165

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -7.428

PM7_Electronigativity_ev 7.428

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 7.382283114797966

OPENEYE_Name 3-chloro-4-[4-[(1~{R})-4-(2-pyridyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]-1,4-benzoxazepin-5-one

SMILES c1ccc2c(c1)C(=O)N(C(=CO2)Cl)CCCC[NH+]3CC=C(CC3)c4ccccn4

Canonical_SMILES ClC1=COc2c(C(=O)N1CCCC[N@@H+]1CCC(=CC1)c1ccccn1)cccc2

InChI 1/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2/p+1/fC23H25ClN3O2/h26H/q+1

InChI_3D 1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2/p+1

AuxInfo 1/1/N:1,2,3,4,21,20,5,7,6,12,18,8,23,22,17,19,13,15,9,11,10,16,14,29,24,26,25,27,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;s9;s11d12;d13;s12;s15;s18;;s20;s20;s21;d8s11;s14s16s22;s17s19s23;d14;s10s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:3.9596,.4979,0;3.9567,-.5076,0;-3.9069,9.939,0;-3.0311,10.4216,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.9327,8.9393,0;-2.1723,9.8992,0;2.222,.5029,0;2.2192,-.5026,0;-3.0739,8.4169,0;-2.2453,6.8975,0;.436,-.9143,0;1.429,1.1418,0;-3.0997,7.4172,0;;-2.2713,5.8927,0;-3.9797,6.9423,0;-4.0057,5.9374,0;-.8103,2.4782,0;-1.4346,3.2594,0;-.1859,1.6971,0;-2.059,4.0405,0;-2.1893,8.8942,0;.4384,.9159,0;-3.1516,5.4075,0;1.654,2.1161,0;1.4241,-1.1362,0;-1,.0007,0;4.3936,.7462,0;4.3887,-.7594,0;-4.3341,10.1988,0;-3.0204,10.9215,0;3.0903,1.506,0;3.0816,-1.5052,0;-4.3717,8.6999,0;-1.7344,10.1406,0;-1.8063,7.1369,0;.1242,-1.3052,0;-1.7769,5.9677,0;-2.1106,5.4192,0;-4.4743,6.8687,0;-4.1376,7.4167,0;-4.1906,5.4729,0;-4.4955,6.0379,0;-.4197,2.7904,0;-1.2009,2.166,0;-1.8252,2.9472,0;-1.044,3.5715,0;.2046,2.0092,0;-.5765,1.3849,0;-2.4495,3.7283,0;-1.6684,4.3527,0;-3.4835,5.0336,0;

Duplicates DB12361_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.sdf

Formula	C₂₃H₂₅ClN₃O₂
MW	410.92
InChIKey	URMTUEWUIGOJBW-JVTZZIKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.6134
PSA	46.87
MR	123.67
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.37361
PM7_Total_Energy_ev	-4570.82802
PM7_Electronic_Energy_ev	-38314.23601
PM7_Dipole_Debye	12.86376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.165
PM7_LUMO_Energy_ev	-3.691
PM7_COSMO_Area_square_ang	420.89
PM7_COSMO_Volue_cubic_ang	486.72
PM7_Electron_Affinity_ev	3.691
PM7_Ionization_Energy_ev	11.165
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-7.428
PM7_Electronigativity_ev	7.428
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	7.382283114797966
OPENEYE_Name	3-chloro-4-[4-[(1~{R})-4-(2-pyridyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]butyl]-1,4-benzoxazepin-5-one
SMILES	c1ccc2c(c1)C(=O)N(C(=CO2)Cl)CCCC[NH+]3CC=C(CC3)c4ccccn4
Canonical_SMILES	ClC1=COc2c(C(=O)N1CCCC[N@@H+]1CCC(=CC1)c1ccccn1)cccc2
InChI	1/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2/p+1/fC23H25ClN3O2/h26H/q+1
InChI_3D	1S/C23H24ClN3O2/c24-22-17-29-21-9-2-1-7-19(21)23(28)27(22)14-6-5-13-26-15-10-18(11-16-26)20-8-3-4-12-25-20/h1-4,7-10,12,17H,5-6,11,13-16H2/p+1
AuxInfo	1/1/N:1,2,3,4,21,20,5,7,6,12,18,8,23,22,17,19,13,15,9,11,10,16,14,29,24,26,25,27,28/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;;s9;s11d12;d13;s12;s15;s18;;s20;s20;s21;d8s11;s14s16s22;s17s19s23;d14;s10s13;s16;s1;s2;s3;s4;s5;s6;s7;s8;s12;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:3.9596,.4979,0;3.9567,-.5076,0;-3.9069,9.939,0;-3.0311,10.4216,0;3.0895,1.006,0;3.0837,-1.0052,0;-3.9327,8.9393,0;-2.1723,9.8992,0;2.222,.5029,0;2.2192,-.5026,0;-3.0739,8.4169,0;-2.2453,6.8975,0;.436,-.9143,0;1.429,1.1418,0;-3.0997,7.4172,0;;-2.2713,5.8927,0;-3.9797,6.9423,0;-4.0057,5.9374,0;-.8103,2.4782,0;-1.4346,3.2594,0;-.1859,1.6971,0;-2.059,4.0405,0;-2.1893,8.8942,0;.4384,.9159,0;-3.1516,5.4075,0;1.654,2.1161,0;1.4241,-1.1362,0;-1,.0007,0;4.3936,.7462,0;4.3887,-.7594,0;-4.3341,10.1988,0;-3.0204,10.9215,0;3.0903,1.506,0;3.0816,-1.5052,0;-4.3717,8.6999,0;-1.7344,10.1406,0;-1.8063,7.1369,0;.1242,-1.3052,0;-1.7769,5.9677,0;-2.1106,5.4192,0;-4.4743,6.8687,0;-4.1376,7.4167,0;-4.1906,5.4729,0;-4.4955,6.0379,0;-.4197,2.7904,0;-1.2009,2.166,0;-1.8252,2.9472,0;-1.044,3.5715,0;.2046,2.0092,0;-.5765,1.3849,0;-2.4495,3.7283,0;-1.6684,4.3527,0;-3.4835,5.0336,0;
Duplicates	DB12361_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p7.sdf