CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05790_m1 (5563)

Formula C₃₇H₄₅Cl₂N₂O₂

MW 620.68

InChIKey RPDFDSQFBCJTDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 88

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 93

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.77

logP 8.1226

PSA 29.54

MR 186.916

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.81998

PM7_Total_Energy_ev -6642.85533

PM7_Electronic_Energy_ev -75567.55383

PM7_Dipole_Debye 23.28258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.1

PM7_LUMO_Energy_ev -3.58

PM7_COSMO_Area_square_ang 567.89

PM7_COSMO_Volue_cubic_ang 778.17

PM7_Electron_Affinity_ev 3.58

PM7_Ionization_Energy_ev 10.1

PM7_Energy_Gap_ev 6.52

PM7_Global_Hardness_ev 3.26

PM7_Global_Softness_ev 0.3067484662576687

PM7_Chemical_Potential_ev -6.84

PM7_Electronigativity_ev 6.84

PM7_Back_Donation_Energy_ev -0.815

PM7_Electrophilicity_ev 7.175705521472393

OPENEYE_Name 1-[(3~{R})-3-(3,4-dichlorophenyl)-3-[2-(4-phenylquinuclidin-1-ium-1-yl)ethyl]-1-piperidyl]-2-(3-isopropoxyphenyl)ethanone

SMILES c1ccc(cc1)C23CC[N+](CC2)(CC3)CCC4(CCCN(C4)C(=O)Cc5cccc(c5)OC(C)C)c6ccc(c(c6)Cl)Cl

Canonical_SMILES CC(Oc1cccc(c1)CC(=O)N1CCC[C@@](C1)(CC[N@+]12CC[C@](CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C

InChI 1/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1

InChI_3D 1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36-,37-,41+/m0/s1

AuxInfo 1/0/N:32,33,1,2,3,4,20,8,5,6,9,7,10,21,22,23,24,35,25,27,28,29,36,12,34,11,26,37,15,13,14,16,17,18,19,30,31,42,43,38,39,40,41/E:(1,2)(4,5)(9,10)(15,16,17)(20,21,22)/CRV:41+1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;d5s6;s7d11;s8d12;d9s12;s10;s11d17;;;s20;;;;s20;;s22;s23;s24;s13s22s23s24;s14s21s26;;;s15s19;s31;s35;s32s33;s19s25s26;s27s28s29s36;d19;s16s37;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:-.7521,-3.6695,0;-1.6196,-3.172,0;.1154,-3.172,0;3.625,8.4456,0;-1.6196,-2.1668,0;.1154,-2.1668,0;1.6148,6.3608,0;2.6397,8.2743,0;3.9683,9.3903,0;2.6005,6.1924,0;1.3177,4.6513,0;2.3377,9.983,0;-.7521,-1.6591,0;.9716,5.5951,0;1.9943,9.0382,0;3.3264,10.1638,0;2.9466,5.2487,0;2.3069,4.4734,0;-.713,8.5554,0;-2.3836,6.4875,0;-1.7371,5.7246,0;;-1.9631,.0354,0;.4589,.0354,0;-2.0416,7.4328,0;-.4101,6.8425,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,5.8973,0;5.6374,11.4519,0;4.4786,12.2625,0;.2715,8.731,0;-.7521,4.1473,0;-.7521,3.1473,0;4.6527,11.2778,0;-1.0532,7.6151,0;-.7521,2.1473,0;-1.3572,9.3202,0;3.668,11.1037,0;3.9323,5.0803,0;2.6512,3.5345,0;-.7521,-4.1695,0;-2.0522,-3.4226,0;.5481,-3.4226,0;3.946,8.0623,0;-2.0533,-1.9181,0;.5491,-1.9181,0;1.4426,6.8303,0;2.4689,7.8044,0;4.4609,9.4759,0;2.9204,6.5767,0;.9961,4.2685,0;2.015,10.3649,0;-2.7035,6.1033,0;-2.8173,6.7363,0;-1.5656,5.2549,0;-2.1694,5.4733,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.5344,7.5177,0;-2.0446,7.9328,0;-.088,7.2249,0;.0229,6.5925,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;5.7245,10.9596,0;5.5504,11.9443,0;6.1298,11.539,0;4.9709,12.3496,0;3.9862,12.1755,0;4.3915,12.7549,0;.3593,8.2388,0;.1837,9.2232,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;4.7398,10.7854,0;

Duplicates DB05790_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.sdf

Formula	C₃₇H₄₅Cl₂N₂O₂
MW	620.68
InChIKey	RPDFDSQFBCJTDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	88
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	93
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.77
logP	8.1226
PSA	29.54
MR	186.916
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.81998
PM7_Total_Energy_ev	-6642.85533
PM7_Electronic_Energy_ev	-75567.55383
PM7_Dipole_Debye	23.28258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.1
PM7_LUMO_Energy_ev	-3.58
PM7_COSMO_Area_square_ang	567.89
PM7_COSMO_Volue_cubic_ang	778.17
PM7_Electron_Affinity_ev	3.58
PM7_Ionization_Energy_ev	10.1
PM7_Energy_Gap_ev	6.52
PM7_Global_Hardness_ev	3.26
PM7_Global_Softness_ev	0.3067484662576687
PM7_Chemical_Potential_ev	-6.84
PM7_Electronigativity_ev	6.84
PM7_Back_Donation_Energy_ev	-0.815
PM7_Electrophilicity_ev	7.175705521472393
OPENEYE_Name	1-[(3~{R})-3-(3,4-dichlorophenyl)-3-[2-(4-phenylquinuclidin-1-ium-1-yl)ethyl]-1-piperidyl]-2-(3-isopropoxyphenyl)ethanone
SMILES	c1ccc(cc1)C23CC[N+](CC2)(CC3)CCC4(CCCN(C4)C(=O)Cc5cccc(c5)OC(C)C)c6ccc(c(c6)Cl)Cl
Canonical_SMILES	CC(Oc1cccc(c1)CC(=O)N1CCC[C@@](C1)(CC[N@+]12CC[C@](CC1)(CC2)c1ccccc1)c1ccc(c(c1)Cl)Cl)C
InChI	1/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1
InChI_3D	1S/C37H45Cl2N2O2/c1-28(2)43-32-11-6-8-29(24-32)25-35(42)40-19-7-14-37(27-40,31-12-13-33(38)34(39)26-31)18-23-41-20-15-36(16-21-41,17-22-41)30-9-4-3-5-10-30/h3-6,8-13,24,26,28H,7,14-23,25,27H2,1-2H3/q+1/t36-,37-,41+/m0/s1
AuxInfo	1/0/N:32,33,1,2,3,4,20,8,5,6,9,7,10,21,22,23,24,35,25,27,28,29,36,12,34,11,26,37,15,13,14,16,17,18,19,30,31,42,43,38,39,40,41/E:(1,2)(4,5)(9,10)(15,16,17)(20,21,22)/CRV:41+1/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;;d4;s4;d7;;;d5s6;s7d11;s8d12;d9s12;s10;s11d17;;;s20;;;;s20;;s22;s23;s24;s13s22s23s24;s14s21s26;;;s15s19;s31;s35;s32s33;s19s25s26;s27s28s29s36;d19;s16s37;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s32;s32;s32;s33;s33;s33;s34;s34;s35;s35;s36;s36;s37;/rC:-.7521,-3.6695,0;-1.6196,-3.172,0;.1154,-3.172,0;3.625,8.4456,0;-1.6196,-2.1668,0;.1154,-2.1668,0;1.6148,6.3608,0;2.6397,8.2743,0;3.9683,9.3903,0;2.6005,6.1924,0;1.3177,4.6513,0;2.3377,9.983,0;-.7521,-1.6591,0;.9716,5.5951,0;1.9943,9.0382,0;3.3264,10.1638,0;2.9466,5.2487,0;2.3069,4.4734,0;-.713,8.5554,0;-2.3836,6.4875,0;-1.7371,5.7246,0;;-1.9631,.0354,0;.4589,.0354,0;-2.0416,7.4328,0;-.4101,6.8425,0;.0282,1.4032,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,5.8973,0;5.6374,11.4519,0;4.4786,12.2625,0;.2715,8.731,0;-.7521,4.1473,0;-.7521,3.1473,0;4.6527,11.2778,0;-1.0532,7.6151,0;-.7521,2.1473,0;-1.3572,9.3202,0;3.668,11.1037,0;3.9323,5.0803,0;2.6512,3.5345,0;-.7521,-4.1695,0;-2.0522,-3.4226,0;.5481,-3.4226,0;3.946,8.0623,0;-2.0533,-1.9181,0;.5491,-1.9181,0;1.4426,6.8303,0;2.4689,7.8044,0;4.4609,9.4759,0;2.9204,6.5767,0;.9961,4.2685,0;2.015,10.3649,0;-2.7035,6.1033,0;-2.8173,6.7363,0;-1.5656,5.2549,0;-2.1694,5.4733,0;.4872,.1123,0;.2278,-.4451,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.5344,7.5177,0;-2.0446,7.9328,0;-.088,7.2249,0;.0229,6.5925,0;.2742,1.8385,0;.5104,1.2711,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;5.7245,10.9596,0;5.5504,11.9443,0;6.1298,11.539,0;4.9709,12.3496,0;3.9862,12.1755,0;4.3915,12.7549,0;.3593,8.2388,0;.1837,9.2232,0;-.2521,4.1473,0;-1.2521,4.1473,0;-.2521,3.1473,0;-1.2521,3.1473,0;4.7398,10.7854,0;
Duplicates	DB05790_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05790_m1.sdf