CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13676_s0_p7 (11454)

Formula C₂₈H₃₇ClN₄O

MW 481.08

InChIKey PXUIZULXJVRBPC-ASAVZYKYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 5.4412

PSA 41.22

MR 155.301

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.55681

PM7_Total_Energy_ev -5230.11147

PM7_Electronic_Energy_ev -56448.31344

PM7_Dipole_Debye 19.27269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.781

PM7_LUMO_Energy_ev -6.963

PM7_COSMO_Area_square_ang 432.28

PM7_COSMO_Volue_cubic_ang 589.81

PM7_Electron_Affinity_ev 6.963

PM7_Ionization_Energy_ev 12.781

PM7_Energy_Gap_ev 5.818

PM7_Global_Hardness_ev 2.909

PM7_Global_Softness_ev 0.3437607425232039

PM7_Chemical_Potential_ev -9.872

PM7_Electronigativity_ev 9.872

PM7_Back_Donation_Energy_ev -0.72725

PM7_Electrophilicity_ev 16.750839463733243

OPENEYE_Name (4~{S},8~{a}~{S})-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[4,5,6,7,8,8~{a}-hexahydro-1~{H}-imidazo[1,2-a]pyridin-4-ium-3,4'-piperidin-1-ium]-2-one

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+]4CCC5(C(=O)NC6[NH+]5CCCC6)CC4)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@]3(CC1)C(=O)N[C@H]1[N@H+]3CCCC1)c1ccccc1CC2

InChI 1/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/p+2/fC28H37ClN4O/h30-31,33H/q+2

InChI_3D 1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/p+2/t26-/m0/s1

AuxInfo 1/1/N:1,2,16,17,26,3,5,18,14,15,4,6,19,20,28,27,21,22,23,7,8,9,12,10,11,24,13,25,34,29,31,30,32,33/E:(13,14)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s19;s20;s18;s13s19s20;;s26;s26;s13s24;s10s11s27;s22s23s28;s21s24s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;1.8328,-8.2723,0;2.3292,1.193,0;3.3333,1.1944,0;-1.3906,-7.5247,0;-1.02,-6.5959,0;-.7714,-8.31,0;2.5722,-7.4724,0;1.2405,-6.3649,0;-.0304,-6.4524,0;3.2116,-6.7035,0;1.8799,-5.596,0;.2182,-8.1665,0;1.5866,-7.3031,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;.9871,-8.8059,0;2.8446,-1.0154,0;2.8654,-5.7654,0;.5887,-7.2377,0;2.7616,-8.6428,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;-1.7235,-7.8978,0;-1.8157,-7.2616,0;-1.5095,-6.4941,0;-1.0048,-6.0961,0;-.6149,-8.7849,0;-1.2119,-8.5467,0;3.0063,-7.7205,0;2.4032,-7.943,0;.8085,-6.6168,0;.9174,-5.9833,0;-.187,-5.9775,0;.4101,-6.2157,0;3.6435,-6.4516,0;3.5346,-7.0851,0;1.4458,-5.3479,0;2.0488,-5.1254,0;-.0914,-7.7739,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;.9544,-9.3049,0;3.3575,-5.6764,0;.8556,-7.6605,0;

Duplicates DB13676_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.sdf

Formula	C₂₈H₃₇ClN₄O
MW	481.08
InChIKey	PXUIZULXJVRBPC-ASAVZYKYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	5.4412
PSA	41.22
MR	155.301
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.55681
PM7_Total_Energy_ev	-5230.11147
PM7_Electronic_Energy_ev	-56448.31344
PM7_Dipole_Debye	19.27269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.781
PM7_LUMO_Energy_ev	-6.963
PM7_COSMO_Area_square_ang	432.28
PM7_COSMO_Volue_cubic_ang	589.81
PM7_Electron_Affinity_ev	6.963
PM7_Ionization_Energy_ev	12.781
PM7_Energy_Gap_ev	5.818
PM7_Global_Hardness_ev	2.909
PM7_Global_Softness_ev	0.3437607425232039
PM7_Chemical_Potential_ev	-9.872
PM7_Electronigativity_ev	9.872
PM7_Back_Donation_Energy_ev	-0.72725
PM7_Electrophilicity_ev	16.750839463733243
OPENEYE_Name	(4~{S},8~{a}~{S})-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[4,5,6,7,8,8~{a}-hexahydro-1~{H}-imidazo[1,2-a]pyridin-4-ium-3,4'-piperidin-1-ium]-2-one
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+]4CCC5(C(=O)NC6[NH+]5CCCC6)CC4)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@]3(CC1)C(=O)N[C@H]1[N@H+]3CCCC1)c1ccccc1CC2
InChI	1/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/p+2/fC28H37ClN4O/h30-31,33H/q+2
InChI_3D	1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/p+2/t26-/m0/s1
AuxInfo	1/1/N:1,2,16,17,26,3,5,18,14,15,4,6,19,20,28,27,21,22,23,7,8,9,12,10,11,24,13,25,34,29,31,30,32,33/E:(13,14)(18,19)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s19;s20;s18;s13s19s20;;s26;s26;s13s24;s10s11s27;s22s23s28;s21s24s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s28;s29;s31;s32;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;1.8328,-8.2723,0;2.3292,1.193,0;3.3333,1.1944,0;-1.3906,-7.5247,0;-1.02,-6.5959,0;-.7714,-8.31,0;2.5722,-7.4724,0;1.2405,-6.3649,0;-.0304,-6.4524,0;3.2116,-6.7035,0;1.8799,-5.596,0;.2182,-8.1665,0;1.5866,-7.3031,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;.9871,-8.8059,0;2.8446,-1.0154,0;2.8654,-5.7654,0;.5887,-7.2377,0;2.7616,-8.6428,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;-1.7235,-7.8978,0;-1.8157,-7.2616,0;-1.5095,-6.4941,0;-1.0048,-6.0961,0;-.6149,-8.7849,0;-1.2119,-8.5467,0;3.0063,-7.7205,0;2.4032,-7.943,0;.8085,-6.6168,0;.9174,-5.9833,0;-.187,-5.9775,0;.4101,-6.2157,0;3.6435,-6.4516,0;3.5346,-7.0851,0;1.4458,-5.3479,0;2.0488,-5.1254,0;-.0914,-7.7739,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;.9544,-9.3049,0;3.3575,-5.6764,0;.8556,-7.6605,0;
Duplicates	DB13676_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p7.sdf