CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05422_p7 (5434)

Formula C₂₃H₂₉ClN₃O₂

MW 414.95

InChIKey TZZGTNZBLPCBIS-FRBSGTIONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.1222

PSA 37.22

MR 129.303

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 91.33719

PM7_Total_Energy_ev -4626.42125

PM7_Electronic_Energy_ev -40775.75164

PM7_Dipole_Debye 8.22092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.162

PM7_LUMO_Energy_ev -3.127

PM7_COSMO_Area_square_ang 418.56

PM7_COSMO_Volue_cubic_ang 498.04

PM7_Electron_Affinity_ev 3.127

PM7_Ionization_Energy_ev 11.162

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -7.1445

PM7_Electronigativity_ev 7.1445

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 6.352692003733665

OPENEYE_Name 1-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one

SMILES c1cc2c(c(c1)OC)CCC(=O)N2CCC[NH+]3CCN(CC3)c4cccc(c4)Cl

Canonical_SMILES COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(CC1)c1cccc(c1)Cl

InChI 1/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3/p+1/fC23H29ClN3O2/h25H/q+1

InChI_3D 1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3/p+1

AuxInfo 1/1/N:20,2,1,21,6,4,3,5,14,15,23,22,18,19,16,17,7,12,9,8,10,11,13,29,26,25,24,27,28/E:(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s4d7;s3d8;d5s8;d6s7;;s8;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s9s16s17;s18s19s23;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:0,1.0089,0;4.8795,10.2666,0;.8707,1.5185,0;4.2363,9.5009,0;;5.8688,10.0887,0;5.5617,8.3811,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;.8707,-.4993,0;6.2149,9.1451,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;.0063,-2.0002,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;.8718,-1.4993,0;7.1992,8.9681,0;-.4338,1.2576,0;4.7094,10.7368,0;.8707,2.0185,0;3.7442,9.5894,0;-.4326,-.2506,0;6.1904,10.4716,0;5.7298,7.9102,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;

Duplicates DB05422_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.sdf

Formula	C₂₃H₂₉ClN₃O₂
MW	414.95
InChIKey	TZZGTNZBLPCBIS-FRBSGTIONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.1222
PSA	37.22
MR	129.303
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	91.33719
PM7_Total_Energy_ev	-4626.42125
PM7_Electronic_Energy_ev	-40775.75164
PM7_Dipole_Debye	8.22092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.162
PM7_LUMO_Energy_ev	-3.127
PM7_COSMO_Area_square_ang	418.56
PM7_COSMO_Volue_cubic_ang	498.04
PM7_Electron_Affinity_ev	3.127
PM7_Ionization_Energy_ev	11.162
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-7.1445
PM7_Electronigativity_ev	7.1445
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	6.352692003733665
OPENEYE_Name	1-[3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propyl]-5-methoxy-3,4-dihydroquinolin-2-one
SMILES	c1cc2c(c(c1)OC)CCC(=O)N2CCC[NH+]3CCN(CC3)c4cccc(c4)Cl
Canonical_SMILES	COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(CC1)c1cccc(c1)Cl
InChI	1/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3/p+1/fC23H29ClN3O2/h25H/q+1
InChI_3D	1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3/p+1
AuxInfo	1/1/N:20,2,1,21,6,4,3,5,14,15,23,22,18,19,16,17,7,12,9,8,10,11,13,29,26,25,24,27,28/E:(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s4d7;s3d8;d5s8;d6s7;;s8;s13s14;;;s16;s17;;;s21;s21;s10s13s22;s9s16s17;s18s19s23;d13;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s26;/rC:0,1.0089,0;4.8795,10.2666,0;.8707,1.5185,0;4.2363,9.5009,0;;5.8688,10.0887,0;5.5617,8.3811,0;1.7371,0,0;4.5724,8.559,0;1.7414,1.0089,0;.8707,-.4993,0;6.2149,9.1451,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.266,6.8557,0;2.9425,7.9772,0;3.6162,6.0889,0;2.2927,7.2104,0;.0063,-2.0002,0;2.6183,3.5125,0;2.6154,2.5125,0;2.6212,4.5125,0;2.6125,1.5125,0;3.9259,7.7961,0;2.6263,6.2625,0;4.3535,1.4968,0;.8718,-1.4993,0;7.1992,8.9681,0;-.4338,1.2576,0;4.7094,10.7368,0;.8707,2.0185,0;3.7442,9.5894,0;-.4326,-.2506,0;6.1904,10.4716,0;5.7298,7.9102,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;4.6997,7.1044,0;4.5859,6.4714,0;2.5109,8.2297,0;3.1166,8.4459,0;4.0485,5.8376,0;3.4447,5.6192,0;1.8575,6.9642,0;1.9739,7.5956,0;-.2442,-1.5675,0;.2567,-2.433,0;-.4265,-2.2507,0;2.1183,3.5139,0;3.1183,3.511,0;3.1154,2.511,0;2.1154,2.514,0;2.1212,4.5139,0;3.1212,4.511,0;2.1334,6.179,0;
Duplicates	DB05422_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05422_p7.sdf