CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12721_p0 (10507)

Formula C₂₅H₂₈ClN₃O₂

MW 437.97

InChIKey QZXVLRCMAHJVIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.4559

PSA 37.71

MR 127.954

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.10679

PM7_Total_Energy_ev -4864.11416

PM7_Electronic_Energy_ev -43752.13354

PM7_Dipole_Debye 7.51396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -0.511

PM7_COSMO_Area_square_ang 448.61

PM7_COSMO_Volue_cubic_ang 530.15

PM7_Electron_Affinity_ev 0.511

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 8.189

PM7_Global_Hardness_ev 4.0945

PM7_Global_Softness_ev 0.24423006472096714

PM7_Chemical_Potential_ev -4.6055

PM7_Electronigativity_ev 4.6055

PM7_Back_Donation_Energy_ev -1.023625

PM7_Electrophilicity_ev 2.590136799365002

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

SMILES c1ccc2c(c1)COC23CCN(CC3)C(=O)c4cn(c5c4ccc(c5)Cl)CCN(C)C

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.599,4.378,0;2.9517,4.9132,0;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;4.7029,3.8889,0;4.495,4.8671,0;5.088,4.482,0;3.3232,5.2478,0;2.5801,4.5786,0;2.6171,5.2848,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;

Duplicates DB12721_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.sdf

Formula	C₂₅H₂₈ClN₃O₂
MW	437.97
InChIKey	QZXVLRCMAHJVIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.4559
PSA	37.71
MR	127.954
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.10679
PM7_Total_Energy_ev	-4864.11416
PM7_Electronic_Energy_ev	-43752.13354
PM7_Dipole_Debye	7.51396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-0.511
PM7_COSMO_Area_square_ang	448.61
PM7_COSMO_Volue_cubic_ang	530.15
PM7_Electron_Affinity_ev	0.511
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	8.189
PM7_Global_Hardness_ev	4.0945
PM7_Global_Softness_ev	0.24423006472096714
PM7_Chemical_Potential_ev	-4.6055
PM7_Electronigativity_ev	4.6055
PM7_Back_Donation_Energy_ev	-1.023625
PM7_Electrophilicity_ev	2.590136799365002
OPENEYE_Name	[6-chloro-1-[2-(dimethylamino)ethyl]indol-3-yl]-spiro[1~{H}-isobenzofuran-3,4'-piperidine]-1'-yl-methanone
SMILES	c1ccc2c(c1)COC23CCN(CC3)C(=O)c4cn(c5c4ccc(c5)Cl)CCN(C)C
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.599,4.378,0;2.9517,4.9132,0;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;4.7029,3.8889,0;4.495,4.8671,0;5.088,4.482,0;3.3232,5.2478,0;2.5801,4.5786,0;2.6171,5.2848,0;2.5273,2.4225,0;3.4783,2.1135,0;3.7873,3.0645,0;2.8363,3.3735,0;
Duplicates	DB12721_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12721_p0.sdf