CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31361_m2_p7 (9331)

Formula C₂₈H₄₀N₄O

MW 448.65

InChIKey NWPJLRSCSQHPJV-BHKPBWKFNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.81

logP 5.1887

PSA 55.21

MR 148.396

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 336.38524

PM7_Total_Energy_ev -5004.10239

PM7_Electronic_Energy_ev -54754.36435

PM7_Dipole_Debye 17.46214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.752

PM7_LUMO_Energy_ev -7.027

PM7_COSMO_Area_square_ang 421.48

PM7_COSMO_Volue_cubic_ang 572.09

PM7_Electron_Affinity_ev 7.027

PM7_Ionization_Energy_ev 12.752

PM7_Energy_Gap_ev 5.725

PM7_Global_Hardness_ev 2.8625

PM7_Global_Softness_ev 0.34934497816593885

PM7_Chemical_Potential_ev -9.8895

PM7_Electronigativity_ev 9.8895

PM7_Back_Donation_Energy_ev -0.715625

PM7_Electrophilicity_ev 17.083355502183405

OPENEYE_Name 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide

SMILES c1ccc2c(c1)CCc3ccccc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5

Canonical_SMILES NC(=O)[C@@]1(CC[N@@H+](CC1)CCCN1c2ccccc2CCc2c1cccc2)[NH+]1CCCCC1

InChI 1/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/p+2/fC28H40N4O/h30-31H,29H2/q+2

InChI_3D 1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/p+2

AuxInfo 1/1/N:16,1,2,3,4,17,18,26,5,6,7,8,14,15,19,20,28,21,22,27,23,24,9,10,11,12,13,25,32,31,30,29,33/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s11s12s27;s21s22s25;s23s24s28;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s32;s32;s30;s31;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;4.1803,-9.0471,0;2.3292,1.193,0;3.3333,1.1944,0;7.19,-9.1274,0;6.2063,-9.3073,0;7.5316,-8.1875,0;4.5062,-6.3563,0;3.1843,-7.4799,0;5.5575,-8.5395,0;6.8828,-7.4197,0;3.8552,-5.5904,0;2.5333,-6.714,0;4.1675,-7.2972,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;5.8925,-7.5918,0;2.8654,-5.7654,0;3.3179,-9.5535,0;5.0499,-9.5408,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;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;7.6826,-9.213,0;7.1922,-9.6274,0;6.3798,-9.7762,0;5.7744,-9.5592,0;7.852,-7.8037,0;7.9649,-8.4368,0;4.9404,-6.6044,0;4.8256,-5.9715,0;2.7531,-7.7331,0;3.3592,-7.9483,0;5.2382,-8.9242,0;5.1227,-8.2926,0;6.712,-6.9497,0;7.3154,-7.1691,0;4.2871,-5.3385,0;3.6831,-5.1209,0;2.0977,-6.4685,0;2.2151,-7.0997,0;2.3534,-3.0176,0;3.3534,-3.0132,0;2.349,-2.0176,0;3.349,-2.0132,0;2.3578,-4.0176,0;3.3578,-4.0132,0;2.8831,-9.3066,0;3.3216,-10.0534,0;5.8918,-7.0918,0;2.3723,-5.6826,0;

Duplicates ChEBI31361_m2_p7;ChEBI135729_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.sdf

Formula	C₂₈H₄₀N₄O
MW	448.65
InChIKey	NWPJLRSCSQHPJV-BHKPBWKFNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.81
logP	5.1887
PSA	55.21
MR	148.396
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	336.38524
PM7_Total_Energy_ev	-5004.10239
PM7_Electronic_Energy_ev	-54754.36435
PM7_Dipole_Debye	17.46214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.752
PM7_LUMO_Energy_ev	-7.027
PM7_COSMO_Area_square_ang	421.48
PM7_COSMO_Volue_cubic_ang	572.09
PM7_Electron_Affinity_ev	7.027
PM7_Ionization_Energy_ev	12.752
PM7_Energy_Gap_ev	5.725
PM7_Global_Hardness_ev	2.8625
PM7_Global_Softness_ev	0.34934497816593885
PM7_Chemical_Potential_ev	-9.8895
PM7_Electronigativity_ev	9.8895
PM7_Back_Donation_Energy_ev	-0.715625
PM7_Electrophilicity_ev	17.083355502183405
OPENEYE_Name	1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5
Canonical_SMILES	NC(=O)[C@@]1(CC[N@@H+](CC1)CCCN1c2ccccc2CCc2c1cccc2)[NH+]1CCCCC1
InChI	1/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/p+2/fC28H40N4O/h30-31H,29H2/q+2
InChI_3D	1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)/p+2
AuxInfo	1/1/N:16,1,2,3,4,17,18,26,5,6,7,8,14,15,19,20,28,21,22,27,23,24,9,10,11,12,13,25,32,31,30,29,33/E:(2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(23,24)(25,26)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;s9;s10s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s11s12s27;s21s22s25;s23s24s28;s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s26;s26;s27;s27;s28;s28;s32;s32;s30;s31;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;4.1803,-9.0471,0;2.3292,1.193,0;3.3333,1.1944,0;7.19,-9.1274,0;6.2063,-9.3073,0;7.5316,-8.1875,0;4.5062,-6.3563,0;3.1843,-7.4799,0;5.5575,-8.5395,0;6.8828,-7.4197,0;3.8552,-5.5904,0;2.5333,-6.714,0;4.1675,-7.2972,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;5.8925,-7.5918,0;2.8654,-5.7654,0;3.3179,-9.5535,0;5.0499,-9.5408,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;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;7.6826,-9.213,0;7.1922,-9.6274,0;6.3798,-9.7762,0;5.7744,-9.5592,0;7.852,-7.8037,0;7.9649,-8.4368,0;4.9404,-6.6044,0;4.8256,-5.9715,0;2.7531,-7.7331,0;3.3592,-7.9483,0;5.2382,-8.9242,0;5.1227,-8.2926,0;6.712,-6.9497,0;7.3154,-7.1691,0;4.2871,-5.3385,0;3.6831,-5.1209,0;2.0977,-6.4685,0;2.2151,-7.0997,0;2.3534,-3.0176,0;3.3534,-3.0132,0;2.349,-2.0176,0;3.349,-2.0132,0;2.3578,-4.0176,0;3.3578,-4.0132,0;2.8831,-9.3066,0;3.3216,-10.0534,0;5.8918,-7.0918,0;2.3723,-5.6826,0;
Duplicates	ChEBI31361_m2_p7;ChEBI135729_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31361_m2_p7.sdf