CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189830_p7 (2531962)

Formula C₃₀H₅₁N₃

MW 453.75

InChIKey SDHJEPJJARZDKU-MTOKFQKPNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 84

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 87

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 8.4

logP 4.4393

PSA 24.67

MR 148.291

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 298.63937

PM7_Total_Energy_ev -4918.63025

PM7_Electronic_Energy_ev -54950.64729

PM7_Dipole_Debye 23.65088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.948

PM7_LUMO_Energy_ev -5.806

PM7_COSMO_Area_square_ang 490.47

PM7_COSMO_Volue_cubic_ang 647.2

PM7_Electron_Affinity_ev 5.806

PM7_Ionization_Energy_ev 12.948

PM7_Energy_Gap_ev 7.142

PM7_Global_Hardness_ev 3.571

PM7_Global_Softness_ev 0.2800336040324839

PM7_Chemical_Potential_ev -9.377

PM7_Electronigativity_ev 9.377

PM7_Back_Donation_Energy_ev -0.89275

PM7_Electrophilicity_ev 12.311415429851582

OPENEYE_Name (~{S})-2-cycloheptylethyl-[2-[4-(dimethylammonio)cyclohexyl]ethyl]-[3-(1~{H}-indol-3-yl)propyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CCC[NH+](CCC3CCCCCC3)CCC4CCC(CC4)[NH+](C)C

Canonical_SMILES C[NH+]([C@@H]1CC[C@@H](CC1)CC[N@H+](CCC1CCCCCC1)CCCc1c[nH]c2c1cccc2)C

InChI 1/C30H49N3/c1-32(2)28-17-15-26(16-18-28)20-23-33(22-19-25-10-5-3-4-6-11-25)21-9-12-27-24-31-30-14-8-7-13-29(27)30/h7-8,13-14,24-26,28,31H,3-6,9-12,15-23H2,1-2H3/p+2/fC30H51N3/h32-33H/q+2

InChI_3D 1S/C30H49N3/c1-32(2)28-17-15-26(16-18-28)20-23-33(22-19-25-10-5-3-4-6-11-25)21-9-12-27-24-31-30-14-8-7-13-29(27)30/h7-8,13-14,24-26,28,31H,3-6,9-12,15-23H2,1-2H3/p+2/t26-,28+

AuxInfo 1/1/N:22,23,9,10,11,12,1,2,27,13,14,24,3,4,15,16,17,18,25,26,30,28,29,5,19,20,7,21,6,8,31,32,33/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;;;s15;s16;s13s14;s15s16;s17s18;;;s7;s19;s20;s24;s25;s26;s27;s5s8;s21s22s23;s28s29s30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;9.131,-1.4001,0;8.2954,-.8508,0;9.2208,-2.4031,0;7.3373,-1.1607,0;8.4923,-3.0974,0;6.9798,-2.0978,0;5.707,-8.469,0;4.0977,-7.8205,0;5.3313,-9.4013,0;3.722,-8.7529,0;7.4962,-2.9581,0;5.0883,-7.6833,0;4.3369,-9.548,0;3.9323,-11.5225,0;5.1943,-12.161,0;3.0028,-1.2636,0;5.8318,-3.4988,0;4.5476,-6.0189,0;3.3117,-2.2146,0;4.8808,-3.8078,0;4.2387,-5.0679,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.8825,-11.2108,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.6265,-1.467,0;9.3062,-.9318,0;8.6565,-.505,0;8.039,-.4215,0;9.4768,-2.8327,0;9.6965,-2.249,0;7.2938,-.6626,0;6.8421,-1.0916,0;8.3151,-3.5649,0;8.9089,-3.3739,0;6.5633,-1.8212,0;6.6183,-2.4432,0;6.0405,-8.0965,0;6.1315,-8.7331,0;3.6087,-7.7165,0;4.1157,-7.3208,0;5.8207,-9.5039,0;5.3163,-9.9011,0;3.3864,-9.1234,0;3.2983,-8.4875,0;7.5399,-3.4562,0;5.5293,-7.4477,0;3.8952,-9.7823,0;4.0882,-11.9976,0;3.7765,-11.0475,0;3.4573,-11.6784,0;5.6693,-12.0051,0;4.7192,-12.3168,0;5.3501,-12.636,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6773,-3.0233,0;5.9863,-3.9744,0;4.0721,-6.1734,0;5.0232,-5.8644,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7263,-3.3323,0;5.0352,-4.2834,0;3.7631,-5.2223,0;4.7142,-4.9134,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;5.3576,-11.0549,0;3.4541,-4.2713,0;

Duplicates CHEMBL5189830_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.sdf

Formula	C₃₀H₅₁N₃
MW	453.75
InChIKey	SDHJEPJJARZDKU-MTOKFQKPNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	84
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	87
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	8.4
logP	4.4393
PSA	24.67
MR	148.291
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	298.63937
PM7_Total_Energy_ev	-4918.63025
PM7_Electronic_Energy_ev	-54950.64729
PM7_Dipole_Debye	23.65088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.948
PM7_LUMO_Energy_ev	-5.806
PM7_COSMO_Area_square_ang	490.47
PM7_COSMO_Volue_cubic_ang	647.2
PM7_Electron_Affinity_ev	5.806
PM7_Ionization_Energy_ev	12.948
PM7_Energy_Gap_ev	7.142
PM7_Global_Hardness_ev	3.571
PM7_Global_Softness_ev	0.2800336040324839
PM7_Chemical_Potential_ev	-9.377
PM7_Electronigativity_ev	9.377
PM7_Back_Donation_Energy_ev	-0.89275
PM7_Electrophilicity_ev	12.311415429851582
OPENEYE_Name	(~{S})-2-cycloheptylethyl-[2-[4-(dimethylammonio)cyclohexyl]ethyl]-[3-(1~{H}-indol-3-yl)propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CCC[NH+](CCC3CCCCCC3)CCC4CCC(CC4)[NH+](C)C
Canonical_SMILES	C[NH+]([C@@H]1CC[C@@H](CC1)CC[N@H+](CCC1CCCCCC1)CCCc1c[nH]c2c1cccc2)C
InChI	1/C30H49N3/c1-32(2)28-17-15-26(16-18-28)20-23-33(22-19-25-10-5-3-4-6-11-25)21-9-12-27-24-31-30-14-8-7-13-29(27)30/h7-8,13-14,24-26,28,31H,3-6,9-12,15-23H2,1-2H3/p+2/fC30H51N3/h32-33H/q+2
InChI_3D	1S/C30H49N3/c1-32(2)28-17-15-26(16-18-28)20-23-33(22-19-25-10-5-3-4-6-11-25)21-9-12-27-24-31-30-14-8-7-13-29(27)30/h7-8,13-14,24-26,28,31H,3-6,9-12,15-23H2,1-2H3/p+2/t26-,28+
AuxInfo	1/1/N:22,23,9,10,11,12,1,2,27,13,14,24,3,4,15,16,17,18,25,26,30,28,29,5,19,20,7,21,6,8,31,32,33/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;;;s15;s16;s13s14;s15s16;s17s18;;;s7;s19;s20;s24;s25;s26;s27;s5s8;s21s22s23;s28s29s30;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;9.131,-1.4001,0;8.2954,-.8508,0;9.2208,-2.4031,0;7.3373,-1.1607,0;8.4923,-3.0974,0;6.9798,-2.0978,0;5.707,-8.469,0;4.0977,-7.8205,0;5.3313,-9.4013,0;3.722,-8.7529,0;7.4962,-2.9581,0;5.0883,-7.6833,0;4.3369,-9.548,0;3.9323,-11.5225,0;5.1943,-12.161,0;3.0028,-1.2636,0;5.8318,-3.4988,0;4.5476,-6.0189,0;3.3117,-2.2146,0;4.8808,-3.8078,0;4.2387,-5.0679,0;3.6207,-3.1657,0;2.6938,1.3169,0;4.8825,-11.2108,0;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;9.6265,-1.467,0;9.3062,-.9318,0;8.6565,-.505,0;8.039,-.4215,0;9.4768,-2.8327,0;9.6965,-2.249,0;7.2938,-.6626,0;6.8421,-1.0916,0;8.3151,-3.5649,0;8.9089,-3.3739,0;6.5633,-1.8212,0;6.6183,-2.4432,0;6.0405,-8.0965,0;6.1315,-8.7331,0;3.6087,-7.7165,0;4.1157,-7.3208,0;5.8207,-9.5039,0;5.3163,-9.9011,0;3.3864,-9.1234,0;3.2983,-8.4875,0;7.5399,-3.4562,0;5.5293,-7.4477,0;3.8952,-9.7823,0;4.0882,-11.9976,0;3.7765,-11.0475,0;3.4573,-11.6784,0;5.6693,-12.0051,0;4.7192,-12.3168,0;5.3501,-12.636,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.6773,-3.0233,0;5.9863,-3.9744,0;4.0721,-6.1734,0;5.0232,-5.8644,0;2.8362,-2.3691,0;3.7873,-2.0602,0;4.7263,-3.3323,0;5.0352,-4.2834,0;3.7631,-5.2223,0;4.7142,-4.9134,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;5.3576,-11.0549,0;3.4541,-4.2713,0;
Duplicates	CHEMBL5189830_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p7.sdf