CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07626_p7 (7109)

Formula C₂₄H₃₃ClN₃O₃

MW 447

InChIKey CKBBGCJYKCLKHE-BDBPDIOZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.34

logP 4.3568

PSA 78.44

MR 131.61

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.43706

PM7_Total_Energy_ev -5097.93504

PM7_Electronic_Energy_ev -45660.02985

PM7_Dipole_Debye 40.32616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -4.301

PM7_COSMO_Area_square_ang 473.26

PM7_COSMO_Volue_cubic_ang 544.3

PM7_Electron_Affinity_ev 4.301

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 5.18

PM7_Global_Hardness_ev 2.59

PM7_Global_Softness_ev 0.3861003861003861

PM7_Chemical_Potential_ev -6.891

PM7_Electronigativity_ev 6.891

PM7_Back_Donation_Energy_ev -0.6475

PM7_Electrophilicity_ev 9.167158494208493

OPENEYE_Name 2-[4-[[3-chloro-2-ethoxy-5-(1-piperidyl)phenyl]carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium

SMILES c1c(cc(c(c1C)OCC[NH3+])C)C(=O)Nc2cc(cc(c2OCC)Cl)N3CCCCC3

Canonical_SMILES CCOc1c(cc(cc1Cl)N1CCCCC1)NC(=O)c1cc(C)c(c(c1)C)OCC[NH3+]

InChI 1/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)/p+1/fC24H33ClN3O3/h26-27H/q+1

InChI_3D 1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)/p+1

AuxInfo 1/1/N:21,19,20,23,14,15,16,22,17,18,24,1,2,4,3,6,7,5,8,12,9,10,11,13,31,26,27,25,28,30,29/E:(2,3)(6,7)(9,10)(12,13)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;s3;d6s7;d9;d4s11;s5;;s14;s14;s15;s16;s6;s7;;;s21;s22;s8s17s18;s22;s9s13;d13;s10s24;s11s23;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s26;/rC:3.4707,6.0016,0;2.6075,7.5067,0;.8653,3.5117,0;-.8698,3.5143,0;2.6075,6.5067,0;4.3426,6.5017,0;3.4795,8.0068,0;0,3.0104,0;.8697,4.5117,0;4.3515,7.5068,0;-.0001,5.0156,0;-.8743,4.5194,0;1.7401,6.0092,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2057,5.9966,0;3.4795,9.0068,0;-1.7233,7.0232,0;6.9481,6.9993,0;-.8595,6.5194,0;6.0835,7.5018,0;0,2.0104,0;7.8127,6.4968,0;1.7372,5.0092,0;.8755,6.5117,0;5.219,8.0043,0;.0043,6.0155,0;-1.7396,5.0207,0;3.4685,5.5016,0;2.1749,7.7573,0;1.298,3.261,0;-1.3024,3.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9532,5.5651,0;5.4583,6.4282,0;5.6373,5.7441,0;3.9795,9.0068,0;3.4794,9.5068,0;2.9795,9.0067,0;-1.4714,7.4551,0;-1.9753,6.5913,0;-2.1553,7.2751,0;6.6969,6.567,0;7.1994,7.4316,0;-.6076,6.9513,0;-1.1114,6.0874,0;6.3348,7.9341,0;5.8323,7.0695,0;7.5614,6.0645,0;8.0639,6.929,0;2.1694,4.7579,0;8.245,6.2455,0;

Duplicates DB07626_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.sdf

Formula	C₂₄H₃₃ClN₃O₃
MW	447
InChIKey	CKBBGCJYKCLKHE-BDBPDIOZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.34
logP	4.3568
PSA	78.44
MR	131.61
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.43706
PM7_Total_Energy_ev	-5097.93504
PM7_Electronic_Energy_ev	-45660.02985
PM7_Dipole_Debye	40.32616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-4.301
PM7_COSMO_Area_square_ang	473.26
PM7_COSMO_Volue_cubic_ang	544.3
PM7_Electron_Affinity_ev	4.301
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	5.18
PM7_Global_Hardness_ev	2.59
PM7_Global_Softness_ev	0.3861003861003861
PM7_Chemical_Potential_ev	-6.891
PM7_Electronigativity_ev	6.891
PM7_Back_Donation_Energy_ev	-0.6475
PM7_Electrophilicity_ev	9.167158494208493
OPENEYE_Name	2-[4-[[3-chloro-2-ethoxy-5-(1-piperidyl)phenyl]carbamoyl]-2,6-dimethyl-phenoxy]ethylammonium
SMILES	c1c(cc(c(c1C)OCC[NH3+])C)C(=O)Nc2cc(cc(c2OCC)Cl)N3CCCCC3
Canonical_SMILES	CCOc1c(cc(cc1Cl)N1CCCCC1)NC(=O)c1cc(C)c(c(c1)C)OCC[NH3+]
InChI	1/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)/p+1/fC24H33ClN3O3/h26-27H/q+1
InChI_3D	1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)/p+1
AuxInfo	1/1/N:21,19,20,23,14,15,16,22,17,18,24,1,2,4,3,6,7,5,8,12,9,10,11,13,31,26,27,25,28,30,29/E:(2,3)(6,7)(9,10)(12,13)(16,17)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;s1;d2;d3s4;s3;d6s7;d9;d4s11;s5;;s14;s14;s15;s16;s6;s7;;;s21;s22;s8s17s18;s22;s9s13;d13;s10s24;s11s23;s12;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s26;/rC:3.4707,6.0016,0;2.6075,7.5067,0;.8653,3.5117,0;-.8698,3.5143,0;2.6075,6.5067,0;4.3426,6.5017,0;3.4795,8.0068,0;0,3.0104,0;.8697,4.5117,0;4.3515,7.5068,0;-.0001,5.0156,0;-.8743,4.5194,0;1.7401,6.0092,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;5.2057,5.9966,0;3.4795,9.0068,0;-1.7233,7.0232,0;6.9481,6.9993,0;-.8595,6.5194,0;6.0835,7.5018,0;0,2.0104,0;7.8127,6.4968,0;1.7372,5.0092,0;.8755,6.5117,0;5.219,8.0043,0;.0043,6.0155,0;-1.7396,5.0207,0;3.4685,5.5016,0;2.1749,7.7573,0;1.298,3.261,0;-1.3024,3.2636,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;4.9532,5.5651,0;5.4583,6.4282,0;5.6373,5.7441,0;3.9795,9.0068,0;3.4794,9.5068,0;2.9795,9.0067,0;-1.4714,7.4551,0;-1.9753,6.5913,0;-2.1553,7.2751,0;6.6969,6.567,0;7.1994,7.4316,0;-.6076,6.9513,0;-1.1114,6.0874,0;6.3348,7.9341,0;5.8323,7.0695,0;7.5614,6.0645,0;8.0639,6.929,0;2.1694,4.7579,0;8.245,6.2455,0;
Duplicates	DB07626_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07626_p7.sdf