CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111899_p7 (12998)

Formula C₂₇H₄₂N₆O

MW 466.67

InChIKey RJAHYDKBYWQINJ-UELJUNAWNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 76

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 2.7552

PSA 75.61

MR 143.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 335.82563

PM7_Total_Energy_ev -5280.80624

PM7_Electronic_Energy_ev -57645.88333

PM7_Dipole_Debye 13.77269

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.88

PM7_LUMO_Energy_ev -5.982

PM7_COSMO_Area_square_ang 441.25

PM7_COSMO_Volue_cubic_ang 603.28

PM7_Electron_Affinity_ev 5.982

PM7_Ionization_Energy_ev 13.88

PM7_Energy_Gap_ev 7.898

PM7_Global_Hardness_ev 3.949

PM7_Global_Softness_ev 0.2532286654849329

PM7_Chemical_Potential_ev -9.931

PM7_Electronigativity_ev 9.931

PM7_Back_Donation_Energy_ev -0.98725

PM7_Electrophilicity_ev 12.487308305900228

OPENEYE_Name (~{S})-cyclohexylmethyl-[[4-hydroxy-1-[3-[5-(1,2,4-triazol-4-yl)-1~{H}-indol-3-yl]propyl]piperidin-1-ium-4-yl]methyl]-methyl-ammonium

SMILES c1cc(cc2c1[nH]cc2CCC[NH+]3CCC(CC3)(C[NH+](C)CC4CCCCC4)O)n5cnnc5

Canonical_SMILES O[C@@]1(CC[N@@H+](CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1)C[N@H+](CC1CCCCC1)C

InChI 1/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3/p+2/fC27H42N6O/h31-32H/q+2

InChI_3D 1S/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3/p+2

AuxInfo 1/1/N:22,11,12,13,26,14,15,23,2,1,16,17,27,18,19,3,4,24,25,5,6,20,8,10,7,9,21,30,28,29,33,32,31,34/E:(3,4)(6,7)(11,12)(14,15)(20,21)(29,30)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s7;s1d7;s2d3;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;s8;s20;s21;s23;s26;d5;d6s28;s4s9;s5s6s10;s18s19s27;s22s24s25;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;s32;s33;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;9.2931,-12.1751,0;9.3261,-11.1756,0;8.4138,-12.6514,0;8.471,-10.6471,0;7.5588,-12.1229,0;5.9043,-4.8928,0;4.9877,-6.3659,0;5.0508,-4.3617,0;4.1342,-5.8349,0;7.583,-11.1181,0;5.8684,-5.8922,0;5.7755,-8.8169,0;3.0028,-1.2636,0;7.0375,-9.4553,0;6.4139,-7.5549,0;3.3117,-2.2146,0;3.6207,-3.1657,0;-2.4513,-.841,0;-1.9469,-1.7098,0;2.6938,1.3169,0;-.8653,-.5013,0;4.1614,-4.8301,0;6.7257,-8.5051,0;7.6011,-5.647,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.8861,.3925,0;-.5971,-1.8291,0;9.4504,-12.6497,0;9.788,-12.1036,0;9.8154,-11.2782,0;9.5116,-10.7113,0;8.0814,-13.0249,0;8.7243,-13.0433,0;8.8045,-10.2746,0;8.1628,-10.2534,0;7.0688,-12.0232,0;7.3746,-12.5878,0;6.3933,-4.9967,0;6.0911,-4.429,0;4.6542,-6.7384,0;5.297,-6.7587,0;5.3854,-3.9902,0;4.7437,-3.9671,0;3.6445,-5.7338,0;3.9487,-6.2992,0;7.0884,-11.191,0;5.6197,-8.3418,0;5.9314,-9.292,0;5.3005,-8.9728,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5125,-9.2994,0;6.5624,-9.6112,0;6.889,-7.3991,0;5.9389,-7.7108,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;7.9093,-6.0407,0;3.6666,-4.9016,0;7.2008,-8.3492,0;

Duplicates CHEMBL111899_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.sdf

Formula	C₂₇H₄₂N₆O
MW	466.67
InChIKey	RJAHYDKBYWQINJ-UELJUNAWNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	76
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	2.7552
PSA	75.61
MR	143.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	335.82563
PM7_Total_Energy_ev	-5280.80624
PM7_Electronic_Energy_ev	-57645.88333
PM7_Dipole_Debye	13.77269
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.88
PM7_LUMO_Energy_ev	-5.982
PM7_COSMO_Area_square_ang	441.25
PM7_COSMO_Volue_cubic_ang	603.28
PM7_Electron_Affinity_ev	5.982
PM7_Ionization_Energy_ev	13.88
PM7_Energy_Gap_ev	7.898
PM7_Global_Hardness_ev	3.949
PM7_Global_Softness_ev	0.2532286654849329
PM7_Chemical_Potential_ev	-9.931
PM7_Electronigativity_ev	9.931
PM7_Back_Donation_Energy_ev	-0.98725
PM7_Electrophilicity_ev	12.487308305900228
OPENEYE_Name	(~{S})-cyclohexylmethyl-[[4-hydroxy-1-[3-[5-(1,2,4-triazol-4-yl)-1~{H}-indol-3-yl]propyl]piperidin-1-ium-4-yl]methyl]-methyl-ammonium
SMILES	c1cc(cc2c1[nH]cc2CCC[NH+]3CCC(CC3)(C[NH+](C)CC4CCCCC4)O)n5cnnc5
Canonical_SMILES	O[C@@]1(CC[N@@H+](CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1)C[N@H+](CC1CCCCC1)C
InChI	1/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3/p+2/fC27H42N6O/h31-32H/q+2
InChI_3D	1S/C27H40N6O/c1-31(18-22-6-3-2-4-7-22)19-27(34)11-14-32(15-12-27)13-5-8-23-17-28-26-10-9-24(16-25(23)26)33-20-29-30-21-33/h9-10,16-17,20-22,28,34H,2-8,11-15,18-19H2,1H3/p+2
AuxInfo	1/1/N:22,11,12,13,26,14,15,23,2,1,16,17,27,18,19,3,4,24,25,5,6,20,8,10,7,9,21,30,28,29,33,32,31,34/E:(3,4)(6,7)(11,12)(14,15)(20,21)(29,30)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+N+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;d4s7;s1d7;s2d3;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;;s8;s20;s21;s23;s26;d5;d6s28;s4s9;s5s6s10;s18s19s27;s22s24s25;s21;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s34;s32;s33;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;3.2858,.5023,0;-1.7813,-.0964,0;-.9697,-1.4957,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;;9.2931,-12.1751,0;9.3261,-11.1756,0;8.4138,-12.6514,0;8.471,-10.6471,0;7.5588,-12.1229,0;5.9043,-4.8928,0;4.9877,-6.3659,0;5.0508,-4.3617,0;4.1342,-5.8349,0;7.583,-11.1181,0;5.8684,-5.8922,0;5.7755,-8.8169,0;3.0028,-1.2636,0;7.0375,-9.4553,0;6.4139,-7.5549,0;3.3117,-2.2146,0;3.6207,-3.1657,0;-2.4513,-.841,0;-1.9469,-1.7098,0;2.6938,1.3169,0;-.8653,-.5013,0;4.1614,-4.8301,0;6.7257,-8.5051,0;7.6011,-5.647,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;3.7858,.5023,0;-1.8861,.3925,0;-.5971,-1.8291,0;9.4504,-12.6497,0;9.788,-12.1036,0;9.8154,-11.2782,0;9.5116,-10.7113,0;8.0814,-13.0249,0;8.7243,-13.0433,0;8.8045,-10.2746,0;8.1628,-10.2534,0;7.0688,-12.0232,0;7.3746,-12.5878,0;6.3933,-4.9967,0;6.0911,-4.429,0;4.6542,-6.7384,0;5.297,-6.7587,0;5.3854,-3.9902,0;4.7437,-3.9671,0;3.6445,-5.7338,0;3.9487,-6.2992,0;7.0884,-11.191,0;5.6197,-8.3418,0;5.9314,-9.292,0;5.3005,-8.9728,0;2.5272,-1.4181,0;3.4783,-1.1091,0;7.5125,-9.2994,0;6.5624,-9.6112,0;6.889,-7.3991,0;5.9389,-7.7108,0;2.8362,-2.3691,0;3.7873,-2.0602,0;3.1452,-3.3202,0;4.0962,-3.0112,0;2.8483,1.7924,0;7.9093,-6.0407,0;3.6666,-4.9016,0;7.2008,-8.3492,0;
Duplicates	CHEMBL111899_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111899_p7.sdf