CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12361_p0 (10117)

Formula C₂₃H₂₄ClN₃O₂

MW 409.91

InChIKey URMTUEWUIGOJBW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.3992

PSA 45.67

MR 122.708

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.87169

PM7_Total_Energy_ev -4563.35592

PM7_Electronic_Energy_ev -37835.36923

PM7_Dipole_Debye 2.89377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.712

PM7_LUMO_Energy_ev -0.693

PM7_COSMO_Area_square_ang 419.54

PM7_COSMO_Volue_cubic_ang 483.03

PM7_Electron_Affinity_ev 0.693

PM7_Ionization_Energy_ev 8.712

PM7_Energy_Gap_ev 8.019

PM7_Global_Hardness_ev 4.0095

PM7_Global_Softness_ev 0.24940765681506422

PM7_Chemical_Potential_ev -4.7025

PM7_Electronigativity_ev 4.7025

PM7_Back_Donation_Energy_ev -1.002375

PM7_Electrophilicity_ev 2.7576388888888888

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

SMILES c1ccc2c(c1)C(=O)N(C(=CO2)Cl)CCCCN3CC=C(CC3)c4ccccn4

Canonical_SMILES ClC1=COc2c(C(=O)N1CCCCN1CCC(=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

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

AuxInfo 1/0/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/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9596,.4979,0;3.9567,-.5076,0;-6.1806,7.8005,0;-5.8217,8.734,0;3.0895,1.006,0;3.0837,-1.0052,0;-5.5562,7.0194,0;-4.8283,8.8878,0;2.222,.5029,0;2.2192,-.5026,0;-4.5628,7.1732,0;-2.9502,6.5451,0;.436,-.9143,0;1.429,1.1418,0;-3.9385,6.3921,0;;-2.3226,5.7599,0;-4.3055,5.4618,0;-3.6779,4.6766,0;-.8103,2.4782,0;-1.4346,3.2594,0;-.1859,1.6971,0;-2.059,4.0405,0;-4.1939,8.1082,0;.4384,.9159,0;-2.6833,4.8217,0;1.654,2.1161,0;1.4241,-1.1362,0;-1,.0007,0;4.3936,.7462,0;4.3887,-.7594,0;-6.6747,7.724,0;-6.1356,9.1232,0;3.0903,1.506,0;3.0816,-1.5052,0;-5.7377,6.5535,0;-4.6489,9.3545,0;-2.7687,7.011,0;.1242,-1.3052,0;-1.9929,6.1358,0;-1.8947,5.5013,0;-4.6363,5.0869,0;-4.7319,5.7229,0;-3.52,4.2022,0;-4.1173,4.4379,0;-.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;

Duplicates DB12361_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.sdf

Formula	C₂₃H₂₄ClN₃O₂
MW	409.91
InChIKey	URMTUEWUIGOJBW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.3992
PSA	45.67
MR	122.708
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.87169
PM7_Total_Energy_ev	-4563.35592
PM7_Electronic_Energy_ev	-37835.36923
PM7_Dipole_Debye	2.89377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.712
PM7_LUMO_Energy_ev	-0.693
PM7_COSMO_Area_square_ang	419.54
PM7_COSMO_Volue_cubic_ang	483.03
PM7_Electron_Affinity_ev	0.693
PM7_Ionization_Energy_ev	8.712
PM7_Energy_Gap_ev	8.019
PM7_Global_Hardness_ev	4.0095
PM7_Global_Softness_ev	0.24940765681506422
PM7_Chemical_Potential_ev	-4.7025
PM7_Electronigativity_ev	4.7025
PM7_Back_Donation_Energy_ev	-1.002375
PM7_Electrophilicity_ev	2.7576388888888888
OPENEYE_Name	3-chloro-4-[4-[(1~{R})-4-(2-pyridyl)-3,6-dihydro-2~{H}-pyridin-1-yl]butyl]-1,4-benzoxazepin-5-one
SMILES	c1ccc2c(c1)C(=O)N(C(=CO2)Cl)CCCCN3CC=C(CC3)c4ccccn4
Canonical_SMILES	ClC1=COc2c(C(=O)N1CCCCN1CCC(=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
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
AuxInfo	1/0/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/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:3.9596,.4979,0;3.9567,-.5076,0;-6.1806,7.8005,0;-5.8217,8.734,0;3.0895,1.006,0;3.0837,-1.0052,0;-5.5562,7.0194,0;-4.8283,8.8878,0;2.222,.5029,0;2.2192,-.5026,0;-4.5628,7.1732,0;-2.9502,6.5451,0;.436,-.9143,0;1.429,1.1418,0;-3.9385,6.3921,0;;-2.3226,5.7599,0;-4.3055,5.4618,0;-3.6779,4.6766,0;-.8103,2.4782,0;-1.4346,3.2594,0;-.1859,1.6971,0;-2.059,4.0405,0;-4.1939,8.1082,0;.4384,.9159,0;-2.6833,4.8217,0;1.654,2.1161,0;1.4241,-1.1362,0;-1,.0007,0;4.3936,.7462,0;4.3887,-.7594,0;-6.6747,7.724,0;-6.1356,9.1232,0;3.0903,1.506,0;3.0816,-1.5052,0;-5.7377,6.5535,0;-4.6489,9.3545,0;-2.7687,7.011,0;.1242,-1.3052,0;-1.9929,6.1358,0;-1.8947,5.5013,0;-4.6363,5.0869,0;-4.7319,5.7229,0;-3.52,4.2022,0;-4.1173,4.4379,0;-.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;
Duplicates	DB12361_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12361_p0.sdf