CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31417_m1_p7 (9401)

Formula C₂₈H₃₉ClN₄O

MW 483.1

InChIKey XWWRXVGYXGDBEH-COKICWCRNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 34

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 4.43

logP 5.8421

PSA 55.21

MR 153.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.57847

PM7_Total_Energy_ev -5257.61239

PM7_Electronic_Energy_ev -57532.36055

PM7_Dipole_Debye 17.91154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.828

PM7_LUMO_Energy_ev -7.04

PM7_COSMO_Area_square_ang 436.91

PM7_COSMO_Volue_cubic_ang 606.06

PM7_Electron_Affinity_ev 7.04

PM7_Ionization_Energy_ev 12.828

PM7_Energy_Gap_ev 5.788

PM7_Global_Hardness_ev 2.894

PM7_Global_Softness_ev 0.3455425017277125

PM7_Chemical_Potential_ev -9.934

PM7_Electronigativity_ev 9.934

PM7_Back_Donation_Energy_ev -0.7235

PM7_Electrophilicity_ev 17.0498196268141

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

SMILES c1ccc2c(c1)CCc3cc(ccc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)CCc1c(N2CCC[N@@H+]2CC[C@@](CC2)(C(=O)N)[NH+]2CCCCC2)cccc1

InChI 1/C28H37ClN4O/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2/fC28H39ClN4O/h31-32H,30H2/q+2

InChI_3D 1S/C28H37ClN4O/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2

AuxInfo 1/1/N:16,1,2,17,18,26,3,4,14,15,6,5,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,32,31,30,29,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s10s11s27;s21s22s25;s23s24s28;s13;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;s24;s26;s26;s27;s27;s28;s28;s32;s32;s30;s31;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;1.5794,-9.0585,0;2.3292,1.193,0;3.3333,1.1944,0;-1.4295,-9.1652,0;-.4442,-9.3364,0;-1.7792,-8.2283,0;1.2299,-6.3706,0;2.5617,-7.4827,0;.1978,-8.563,0;-1.1372,-7.4549,0;1.8741,-5.5991,0;3.2059,-6.7111,0;1.5769,-7.3085,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;-.1455,-7.6183,0;2.8654,-5.7654,0;2.4462,-9.5573,0;.7141,-9.5598,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;-1.9213,-9.2551,0;-1.4273,-9.6652,0;-.6136,-9.8069,0;-.0101,-9.5845,0;-2.1031,-7.8474,0;-2.2104,-8.4815,0;.798,-6.6225,0;.9072,-5.9887,0;2.995,-7.732,0;2.3909,-7.9526,0;.5205,-8.9449,0;.6305,-8.3124,0;-.9706,-6.9834,0;-1.5721,-7.208,0;1.44,-5.351,0;2.0422,-5.1281,0;3.6393,-6.4617,0;3.5275,-7.094,0;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;2.8788,-9.3066,0;2.4469,-10.0573,0;-.1491,-7.1183,0;3.3578,-5.6783,0;

Duplicates ChEBI31417_m1_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.sdf

Formula	C₂₈H₃₉ClN₄O
MW	483.1
InChIKey	XWWRXVGYXGDBEH-COKICWCRNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	34
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	4.43
logP	5.8421
PSA	55.21
MR	153.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.57847
PM7_Total_Energy_ev	-5257.61239
PM7_Electronic_Energy_ev	-57532.36055
PM7_Dipole_Debye	17.91154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.828
PM7_LUMO_Energy_ev	-7.04
PM7_COSMO_Area_square_ang	436.91
PM7_COSMO_Volue_cubic_ang	606.06
PM7_Electron_Affinity_ev	7.04
PM7_Ionization_Energy_ev	12.828
PM7_Energy_Gap_ev	5.788
PM7_Global_Hardness_ev	2.894
PM7_Global_Softness_ev	0.3455425017277125
PM7_Chemical_Potential_ev	-9.934
PM7_Electronigativity_ev	9.934
PM7_Back_Donation_Energy_ev	-0.7235
PM7_Electrophilicity_ev	17.0498196268141
OPENEYE_Name	1-[3-(3-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)CCc3cc(ccc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)CCc1c(N2CCC[N@@H+]2CC[C@@](CC2)(C(=O)N)[NH+]2CCCCC2)cccc1
InChI	1/C28H37ClN4O/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2/fC28H39ClN4O/h31-32H,30H2/q+2
InChI_3D	1S/C28H37ClN4O/c29-24-11-12-26-23(21-24)10-9-22-7-2-3-8-25(22)33(26)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2
AuxInfo	1/1/N:16,1,2,17,18,26,3,4,14,15,6,5,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,32,31,30,29,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s10s11s27;s21s22s25;s23s24s28;s13;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;s24;s26;s26;s27;s27;s28;s28;s32;s32;s30;s31;/rC:;.2313,-.9837,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;5.451,-.9405,0;4.9146,.7195,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.6612,.0428,0;1.5794,-9.0585,0;2.3292,1.193,0;3.3333,1.1944,0;-1.4295,-9.1652,0;-.4442,-9.3364,0;-1.7792,-8.2283,0;1.2299,-6.3706,0;2.5617,-7.4827,0;.1978,-8.563,0;-1.1372,-7.4549,0;1.8741,-5.5991,0;3.2059,-6.7111,0;1.5769,-7.3085,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;-.1455,-7.6183,0;2.8654,-5.7654,0;2.4462,-9.5573,0;.7141,-9.5598,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;5.8217,-1.276,0;5.0185,1.2086,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;-1.9213,-9.2551,0;-1.4273,-9.6652,0;-.6136,-9.8069,0;-.0101,-9.5845,0;-2.1031,-7.8474,0;-2.2104,-8.4815,0;.798,-6.6225,0;.9072,-5.9887,0;2.995,-7.732,0;2.3909,-7.9526,0;.5205,-8.9449,0;.6305,-8.3124,0;-.9706,-6.9834,0;-1.5721,-7.208,0;1.44,-5.351,0;2.0422,-5.1281,0;3.6393,-6.4617,0;3.5275,-7.094,0;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;2.8788,-9.3066,0;2.4469,-10.0573,0;-.1491,-7.1183,0;3.3578,-5.6783,0;
Duplicates	ChEBI31417_m1_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31417_m1_p7.sdf