CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188656_s0_p7 (102966)

Formula C₂₃H₄₀ClN₃O

MW 410.04

InChIKey YKFWMDHZMQLWBO-UHBBHYPXNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 3.8833

PSA 51.97

MR 125.934

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 248.53405

PM7_Total_Energy_ev -4472.67437

PM7_Electronic_Energy_ev -44443.04364

PM7_Dipole_Debye 12.25532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.708

PM7_LUMO_Energy_ev -5.724

PM7_COSMO_Area_square_ang 424.83

PM7_COSMO_Volue_cubic_ang 543.14

PM7_Electron_Affinity_ev 5.724

PM7_Ionization_Energy_ev 14.708

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -10.216

PM7_Electronigativity_ev 10.216

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 11.616947462154942

OPENEYE_Name [(3~{R})-3-carbamoyl-3-(2-chlorophenyl)-5-piperidin-1-ium-1-yl-pentyl]-diisopropyl-ammonium

SMILES c1ccc(c(c1)C(C(=O)N)(CC[NH+]2CCCCC2)CC[NH+](C(C)C)C(C)C)Cl

Canonical_SMILES NC(=O)[C@](c1ccccc1Cl)(CC[NH+]1CCCCC1)CC[NH+](C(C)C)C(C)C

InChI 1/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/p+2/fC23H40ClN3O/h26-27H,25H2/q+2

InChI_3D 1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/p+2/t23-/m1/s1

AuxInfo 1/1/N:13,14,15,16,8,1,2,9,10,3,4,17,18,11,12,19,20,21,22,5,6,7,23,28,25,24,26,27/E:(1,2,3,4)(8,9)(14,15)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+NN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;;;;;s17;s18;s13s14;s15s16;s5s7s17s18;s11s12s19;s7;s20s21s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s24;s26;/rC:-.0092,7.0657,0;.9332,6.731,0;-.7739,6.4213,0;1.1126,5.7419,0;-.5945,5.4322,0;.3497,5.0875,0;-2.6977,3.6604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3362,7.8877,0;-3.7453,8.0081,0;-5.3953,5.3105,0;-5.2748,6.7196,0;-1.2886,3.54,0;-2.5772,5.0695,0;-.6443,2.7752,0;-3.2215,5.8343,0;-3.101,7.2434,0;-4.6305,5.9548,0;-1.9329,4.3047,0;0,2.0104,0;-3.638,4.0006,0;-3.8658,6.5991,0;-2.5221,2.676,0;.5282,4.1036,0;-.0984,7.5576,0;1.3142,7.0548,0;-1.2444,6.5907,0;1.5838,5.5746,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6583,8.27,0;-1.9538,8.2098,0;-2.0141,7.5053,0;-3.3629,8.3303,0;-4.1277,7.686,0;-4.0674,8.3905,0;-5.0732,4.9281,0;-5.7175,5.6929,0;-5.7777,4.9883,0;-5.6572,6.3974,0;-5.597,7.1019,0;-4.8924,7.0417,0;-1.671,3.2178,0;-.9062,3.8621,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-1.0267,2.453,0;-.2619,3.0973,0;-2.8391,6.1564,0;-3.6039,5.5121,0;-2.7788,6.861,0;-4.3084,5.5724,0;-3.7258,4.4928,0;-4.0204,3.6785,0;.3221,2.3928,0;-4.1879,6.9815,0;

Duplicates ChEBI188656_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.sdf

Formula	C₂₃H₄₀ClN₃O
MW	410.04
InChIKey	YKFWMDHZMQLWBO-UHBBHYPXNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	3.8833
PSA	51.97
MR	125.934
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	248.53405
PM7_Total_Energy_ev	-4472.67437
PM7_Electronic_Energy_ev	-44443.04364
PM7_Dipole_Debye	12.25532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.708
PM7_LUMO_Energy_ev	-5.724
PM7_COSMO_Area_square_ang	424.83
PM7_COSMO_Volue_cubic_ang	543.14
PM7_Electron_Affinity_ev	5.724
PM7_Ionization_Energy_ev	14.708
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-10.216
PM7_Electronigativity_ev	10.216
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	11.616947462154942
OPENEYE_Name	[(3~{R})-3-carbamoyl-3-(2-chlorophenyl)-5-piperidin-1-ium-1-yl-pentyl]-diisopropyl-ammonium
SMILES	c1ccc(c(c1)C(C(=O)N)(CC[NH+]2CCCCC2)CC[NH+](C(C)C)C(C)C)Cl
Canonical_SMILES	NC(=O)[C@](c1ccccc1Cl)(CC[NH+]1CCCCC1)CC[NH+](C(C)C)C(C)C
InChI	1/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/p+2/fC23H40ClN3O/h26-27H,25H2/q+2
InChI_3D	1S/C23H38ClN3O/c1-18(2)27(19(3)4)17-13-23(22(25)28,20-10-6-7-11-21(20)24)12-16-26-14-8-5-9-15-26/h6-7,10-11,18-19H,5,8-9,12-17H2,1-4H3,(H2,25,28)/p+2/t23-/m1/s1
AuxInfo	1/1/N:13,14,15,16,8,1,2,9,10,3,4,17,18,11,12,19,20,21,22,5,6,7,23,28,25,24,26,27/E:(1,2,3,4)(8,9)(14,15)(18,19)/F:m/E:m/rA:68cCCCCCCCCCCCCCCCCCCCCCCCN+NN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;;;;;;s17;s18;s13s14;s15s16;s5s7s17s18;s11s12s19;s7;s20s21s22;d7;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s25;s25;s24;s26;/rC:-.0092,7.0657,0;.9332,6.731,0;-.7739,6.4213,0;1.1126,5.7419,0;-.5945,5.4322,0;.3497,5.0875,0;-2.6977,3.6604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-2.3362,7.8877,0;-3.7453,8.0081,0;-5.3953,5.3105,0;-5.2748,6.7196,0;-1.2886,3.54,0;-2.5772,5.0695,0;-.6443,2.7752,0;-3.2215,5.8343,0;-3.101,7.2434,0;-4.6305,5.9548,0;-1.9329,4.3047,0;0,2.0104,0;-3.638,4.0006,0;-3.8658,6.5991,0;-2.5221,2.676,0;.5282,4.1036,0;-.0984,7.5576,0;1.3142,7.0548,0;-1.2444,6.5907,0;1.5838,5.5746,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.6583,8.27,0;-1.9538,8.2098,0;-2.0141,7.5053,0;-3.3629,8.3303,0;-4.1277,7.686,0;-4.0674,8.3905,0;-5.0732,4.9281,0;-5.7175,5.6929,0;-5.7777,4.9883,0;-5.6572,6.3974,0;-5.597,7.1019,0;-4.8924,7.0417,0;-1.671,3.2178,0;-.9062,3.8621,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-1.0267,2.453,0;-.2619,3.0973,0;-2.8391,6.1564,0;-3.6039,5.5121,0;-2.7788,6.861,0;-4.3084,5.5724,0;-3.7258,4.4928,0;-4.0204,3.6785,0;.3221,2.3928,0;-4.1879,6.9815,0;
Duplicates	ChEBI188656_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188656_s0_p7.sdf