CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12721_p7 (10508)

Formula C₂₅H₂₉ClN₃O₂

MW 438.98

InChIKey QZXVLRCMAHJVIP-QFGWFYHBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.0388

PSA 38.91

MR 129.211

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.61278

PM7_Total_Energy_ev -4870.78811

PM7_Electronic_Energy_ev -44275.11025

PM7_Dipole_Debye 29.20694

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.848

PM7_LUMO_Energy_ev -4.483

PM7_COSMO_Area_square_ang 447.86

PM7_COSMO_Volue_cubic_ang 532.92

PM7_Electron_Affinity_ev 4.483

PM7_Ionization_Energy_ev 10.848

PM7_Energy_Gap_ev 6.365

PM7_Global_Hardness_ev 3.1825

PM7_Global_Softness_ev 0.31421838177533384

PM7_Chemical_Potential_ev -7.6655

PM7_Electronigativity_ev 7.6655

PM7_Back_Donation_Energy_ev -0.795625

PM7_Electrophilicity_ev 9.231718813825609

OPENEYE_Name 2-[6-chloro-3-(spiro[1~{H}-isobenzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]ethyl-dimethyl-ammonium

SMILES c1ccc2c(c1)COC23CCN(CC3)C(=O)c4cn(c5c4ccc(c5)Cl)CC[NH+](C)C

Canonical_SMILES C[NH+](CCn1cc(c2c1cc(Cl)cc2)C(=O)N1CCC2(CC1)OCc1c2cccc1)C

InChI 1/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3/p+1/fC25H29ClN3O2/h27H/q+1

InChI_3D 1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3/p+1

AuxInfo 1/1/N:22,23,1,2,4,5,6,3,17,18,19,20,25,24,7,8,16,11,14,9,10,12,13,15,21,31,28,27,26,29,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d8s9;d4;d5s11;s7d9;s6d7;s10;s11;;;s17;s18;s12s17s18;;;;s24;s8s13s24;s15s19s20;s22s23s25;d15;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:8.4125,-.2184,0;7.5465,.2816,0;.868,-.4978,0;8.4124,-1.2184,0;6.6804,-.2184,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;7.5464,-1.7184,0;6.6804,-1.2184,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;7.3384,-2.6965,0;5.6282,-.9364,0;5.268,-2.6306,0;4.6501,-.7284,0;4.2899,-2.4226,0;5.9372,-1.8874,0;2.6698,4.4791,0;3.9298,5.1211,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.6208,4.1701,0;2.3336,-2.0067,0;6.3439,-2.801,0;-.8675,1.5032,0;8.8455,.0315,0;7.5465,.7816,0;.8677,-.9978,0;8.8454,-1.4685,0;6.2474,.0317,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;7.8357,-2.7488,0;7.3384,-3.1965,0;5.6457,-.4367,0;6.1234,-.8668,0;5.692,-2.8955,0;5.0807,-3.0941,0;4.2261,-.4634,0;4.8374,-.2648,0;4.2724,-2.9223,0;3.7947,-2.4922,0;2.5153,4.0036,0;2.1942,4.6336,0;2.8243,4.9546,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;2.5273,2.4225,0;3.4783,2.1135,0;2.8363,3.3735,0;3.7873,3.0645,0;4.0963,4.0156,0;

Duplicates DB12721_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.sdf

Formula	C₂₅H₂₉ClN₃O₂
MW	438.98
InChIKey	QZXVLRCMAHJVIP-QFGWFYHBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.0388
PSA	38.91
MR	129.211
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.61278
PM7_Total_Energy_ev	-4870.78811
PM7_Electronic_Energy_ev	-44275.11025
PM7_Dipole_Debye	29.20694
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.848
PM7_LUMO_Energy_ev	-4.483
PM7_COSMO_Area_square_ang	447.86
PM7_COSMO_Volue_cubic_ang	532.92
PM7_Electron_Affinity_ev	4.483
PM7_Ionization_Energy_ev	10.848
PM7_Energy_Gap_ev	6.365
PM7_Global_Hardness_ev	3.1825
PM7_Global_Softness_ev	0.31421838177533384
PM7_Chemical_Potential_ev	-7.6655
PM7_Electronigativity_ev	7.6655
PM7_Back_Donation_Energy_ev	-0.795625
PM7_Electrophilicity_ev	9.231718813825609
OPENEYE_Name	2-[6-chloro-3-(spiro[1~{H}-isobenzofuran-3,4'-piperidine]-1'-carbonyl)indol-1-yl]ethyl-dimethyl-ammonium
SMILES	c1ccc2c(c1)COC23CCN(CC3)C(=O)c4cn(c5c4ccc(c5)Cl)CC[NH+](C)C
Canonical_SMILES	C[NH+](CCn1cc(c2c1cc(Cl)cc2)C(=O)N1CCC2(CC1)OCc1c2cccc1)C
InChI	1/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3/p+1/fC25H29ClN3O2/h27H/q+1
InChI_3D	1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3/p+1
AuxInfo	1/1/N:22,23,1,2,4,5,6,3,17,18,19,20,25,24,7,8,16,11,14,9,10,12,13,15,21,31,28,27,26,29,30/E:(1,2)(9,10)(11,12)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;;s3;d8s9;d4;d5s11;s7d9;s6d7;s10;s11;;;s17;s18;s12s17s18;;;;s24;s8s13s24;s15s19s20;s22s23s25;d15;s16s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s28;/rC:8.4125,-.2184,0;7.5465,.2816,0;.868,-.4978,0;8.4124,-1.2184,0;6.6804,-.2184,0;;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;7.5464,-1.7184,0;6.6804,-1.2184,0;1.736,1.0058,0;0,1.0058,0;3.0028,-1.2636,0;7.3384,-2.6965,0;5.6282,-.9364,0;5.268,-2.6306,0;4.6501,-.7284,0;4.2899,-2.4226,0;5.9372,-1.8874,0;2.6698,4.4791,0;3.9298,5.1211,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.9809,-1.4715,0;3.6208,4.1701,0;2.3336,-2.0067,0;6.3439,-2.801,0;-.8675,1.5032,0;8.8455,.0315,0;7.5465,.7816,0;.8677,-.9978,0;8.8454,-1.4685,0;6.2474,.0317,0;-.4327,-.2506,0;.868,2.0138,0;3.7858,.5023,0;7.8357,-2.7488,0;7.3384,-3.1965,0;5.6457,-.4367,0;6.1234,-.8668,0;5.692,-2.8955,0;5.0807,-3.0941,0;4.2261,-.4634,0;4.8374,-.2648,0;4.2724,-2.9223,0;3.7947,-2.4922,0;2.5153,4.0036,0;2.1942,4.6336,0;2.8243,4.9546,0;3.4543,5.2756,0;4.4054,4.9666,0;4.0843,5.5967,0;2.5273,2.4225,0;3.4783,2.1135,0;2.8363,3.3735,0;3.7873,3.0645,0;4.0963,4.0156,0;
Duplicates	DB12721_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p7.sdf