CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100414_p7 (439)

Formula C₂₇H₄₁N₃O₂

MW 439.64

InChIKey DZVZIRACKZBQCA-DGTWZXSJNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 4.0686

PSA 66.3

MR 140.476

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.69703

PM7_Total_Energy_ev -5004.6504

PM7_Electronic_Energy_ev -50714.90173

PM7_Dipole_Debye 9.99456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.022

PM7_LUMO_Energy_ev -5.898

PM7_COSMO_Area_square_ang 464.47

PM7_COSMO_Volue_cubic_ang 583.75

PM7_Electron_Affinity_ev 5.898

PM7_Ionization_Energy_ev 13.022

PM7_Energy_Gap_ev 7.124

PM7_Global_Hardness_ev 3.562

PM7_Global_Softness_ev 0.2807411566535654

PM7_Chemical_Potential_ev -9.46

PM7_Electronigativity_ev 9.46

PM7_Back_Donation_Energy_ev -0.8905

PM7_Electrophilicity_ev 12.561987647389108

OPENEYE_Name [(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(1-hexylpiperidin-1-ium-4-yl)methyl]ammonium

SMILES c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CC[NH+](CC4)CCCCCC)O

Canonical_SMILES CCCCCC[N@@H+]1CC[C@H](CC1)C[NH2+]C[C@@H](COc1cccc2c1c1ccccc1[nH]2)O

InChI 1/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/fC27H41N3O2/h28,30H/q+2

InChI_3D 1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/t22-/m0/s1

AuxInfo 1/1/N:18,20,21,22,1,2,23,3,4,5,6,7,13,14,24,15,16,19,25,26,17,27,8,10,11,12,9,30,28,29,31,32/E:(13,14)(16,17)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;s17;s18;s20;s21;s22;s23;;;s25s26;s10s11;s15s16s24;s19s25;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s29;s30;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;12.3221,-14.2462,0;6.6245,-5.8808,0;11.6577,-13.4988,0;10.9932,-12.7515,0;10.3287,-12.0042,0;9.6643,-11.2568,0;8.9998,-10.5095,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;12.6958,-13.9139,0;11.9484,-14.5784,0;12.6543,-14.6198,0;6.2499,-6.2119,0;6.9992,-5.5496,0;11.284,-13.8311,0;12.0313,-13.1666,0;10.6195,-13.0837,0;11.3669,-12.4193,0;9.9551,-12.3364,0;10.7024,-11.6719,0;9.2906,-11.5891,0;10.038,-10.9246,0;8.6262,-10.8417,0;9.3735,-10.1773,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;7.5252,-9.5925,0;6.3369,-4.8004,0;

Duplicates CHEMBL100414_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.sdf

Formula	C₂₇H₄₁N₃O₂
MW	439.64
InChIKey	DZVZIRACKZBQCA-DGTWZXSJNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	4.0686
PSA	66.3
MR	140.476
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.69703
PM7_Total_Energy_ev	-5004.6504
PM7_Electronic_Energy_ev	-50714.90173
PM7_Dipole_Debye	9.99456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.022
PM7_LUMO_Energy_ev	-5.898
PM7_COSMO_Area_square_ang	464.47
PM7_COSMO_Volue_cubic_ang	583.75
PM7_Electron_Affinity_ev	5.898
PM7_Ionization_Energy_ev	13.022
PM7_Energy_Gap_ev	7.124
PM7_Global_Hardness_ev	3.562
PM7_Global_Softness_ev	0.2807411566535654
PM7_Chemical_Potential_ev	-9.46
PM7_Electronigativity_ev	9.46
PM7_Back_Donation_Energy_ev	-0.8905
PM7_Electrophilicity_ev	12.561987647389108
OPENEYE_Name	[(2~{S})-3-(9~{H}-carbazol-4-yloxy)-2-hydroxy-propyl]-[(1-hexylpiperidin-1-ium-4-yl)methyl]ammonium
SMILES	c1ccc2c(c1)c3c([nH]2)cccc3OCC(C[NH2+]CC4CC[NH+](CC4)CCCCCC)O
Canonical_SMILES	CCCCCC[N@@H+]1CC[C@H](CC1)C[NH2+]C[C@@H](COc1cccc2c1c1ccccc1[nH]2)O
InChI	1/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/fC27H41N3O2/h28,30H/q+2
InChI_3D	1S/C27H39N3O2/c1-2-3-4-7-15-30-16-13-21(14-17-30)18-28-19-22(31)20-32-26-12-8-11-25-27(26)23-9-5-6-10-24(23)29-25/h5-6,8-12,21-22,28-29,31H,2-4,7,13-20H2,1H3/p+2/t22-/m0/s1
AuxInfo	1/1/N:18,20,21,22,1,2,23,3,4,5,6,7,13,14,24,15,16,19,25,26,17,27,8,10,11,12,9,30,28,29,31,32/E:(13,14)(16,17)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4;s8;d5s8;s6d9;d7s9;;;s13;s14;s13s14;;s17;s18;s20;s21;s22;s23;;;s25s26;s10s11;s15s16s24;s19s25;s27;s12s26;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s29;s30;/rC:.3065,-.9587,0;;4.9434,-.0258,0;1.2916,-1.175,0;.6786,.7423,0;4.2719,.7349,0;4.6229,-.9863,0;1.9631,-.4291,0;2.9631,-.4326,0;1.6566,.5296,0;3.2835,.528,0;3.631,-1.1862,0;8.6639,-7.6662,0;6.9295,-7.7124,0;8.6907,-8.671,0;6.9563,-8.7173,0;7.7835,-7.192,0;12.3221,-14.2462,0;6.6245,-5.8808,0;11.6577,-13.4988,0;10.9932,-12.7515,0;10.3287,-12.0042,0;9.6643,-11.2568,0;8.9998,-10.5095,0;5.3,-4.3822,0;3.9755,-2.8836,0;4.6377,-3.6329,0;2.4666,1.122,0;7.8371,-9.2017,0;5.9623,-5.1315,0;3.8885,-4.2952,0;3.3132,-2.1344,0;-.0302,-1.3284,0;-.4884,.107,0;5.4334,.0738,0;1.4445,-1.651,0;.527,1.2188,0;4.4295,1.2094,0;4.954,-1.3609,0;8.8214,-7.1916,0;9.1585,-7.7394,0;6.4395,-7.8119,0;6.747,-7.247,0;9.1804,-8.5702,0;8.876,-9.1354,0;6.796,-9.1909,0;6.4619,-8.6426,0;8.0942,-6.8002,0;12.6958,-13.9139,0;11.9484,-14.5784,0;12.6543,-14.6198,0;6.2499,-6.2119,0;6.9992,-5.5496,0;11.284,-13.8311,0;12.0313,-13.1666,0;10.6195,-13.0837,0;11.3669,-12.4193,0;9.9551,-12.3364,0;10.7024,-11.6719,0;9.2906,-11.5891,0;10.038,-10.9246,0;8.6262,-10.8417,0;9.3735,-10.1773,0;5.6746,-4.0511,0;4.9254,-4.7133,0;3.6009,-3.2148,0;4.3501,-2.5525,0;5.0124,-3.3018,0;2.4659,1.622,0;5.5876,-5.4626,0;3.9879,-4.7852,0;7.5252,-9.5925,0;6.3369,-4.8004,0;
Duplicates	CHEMBL100414_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100414_p7.sdf