CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187420_p7 (2529333)

Formula C₂₈H₄₅N₂

MW 409.68

InChIKey DXVFVBXROXFFKZ-OEXCLARPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.76

logP 6.3163

PSA 20.23

MR 134.523

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.45084

PM7_Total_Energy_ev -4414.30195

PM7_Electronic_Energy_ev -46891.7781

PM7_Dipole_Debye 5.47163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.193

PM7_LUMO_Energy_ev -3.143

PM7_COSMO_Area_square_ang 440.32

PM7_COSMO_Volue_cubic_ang 574.02

PM7_Electron_Affinity_ev 3.143

PM7_Ionization_Energy_ev 11.193

PM7_Energy_Gap_ev 8.05

PM7_Global_Hardness_ev 4.025

PM7_Global_Softness_ev 0.2484472049689441

PM7_Chemical_Potential_ev -7.168

PM7_Electronigativity_ev 7.168

PM7_Back_Donation_Energy_ev -1.00625

PM7_Electrophilicity_ev 6.382636521739131

OPENEYE_Name (~{R})-2-cycloheptylethyl-(2-cyclohexylethyl)-[3-(1~{H}-indol-3-yl)propyl]ammonium

SMILES c1ccc2c(c1)c(c[nH]2)CCC[NH+](CCC3CCCCCC3)CCC4CCCCC4

Canonical_SMILES C1CCC(CC1)CC[N@H+](CCC1CCCCCC1)CCCc1c[nH]c2c1cccc2

InChI 1/C28H44N2/c1-2-5-12-24(11-4-1)18-21-30(22-19-25-13-6-3-7-14-25)20-10-15-26-23-29-28-17-9-8-16-27(26)28/h8-9,16-17,23-25,29H,1-7,10-15,18-22H2/p+1/fC28H45N2/h30H/q+1

InChI_3D 1S/C28H44N2/c1-2-5-12-24(11-4-1)18-21-30(22-19-25-13-6-3-7-14-25)20-10-15-26-23-29-28-17-9-8-16-27(26)28/h8-9,16-17,23-25,29H,1-7,10-15,18-22H2/p+1

AuxInfo 1/1/N:9,10,11,12,13,14,15,1,2,25,16,17,18,19,22,3,4,23,24,28,26,27,5,20,21,7,6,8,29,30/E:(1,2)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s9;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s7;s20;s21;s22;s23;s24;s25;s5s8;s26s27s28;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;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/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;9.7346,-3.2579,0;9.3813,-4.1935,0;4.3315,-9.5458,0;9.2178,-2.3936,0;8.424,-4.5058,0;3.7151,-8.7583,0;5.3224,-9.4115,0;8.2203,-2.2601,0;7.584,-3.9577,0;4.0935,-7.8271,0;5.7009,-8.4802,0;7.4962,-2.9581,0;5.0883,-7.6833,0;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;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;10.0961,-2.9126,0;10.1515,-3.5339,0;9.8767,-4.2611,0;9.4262,-4.6914,0;4.4845,-10.0218,0;3.8897,-9.7801,0;9.1724,-1.8957,0;9.6932,-2.2388,0;8.6816,-4.9344,0;8.064,-4.8528,0;3.3805,-9.1299,0;3.2913,-8.4929,0;5.8112,-9.5169,0;5.303,-9.9111,0;7.8021,-1.986,0;8.3949,-1.7915,0;7.4096,-4.4263,0;7.0885,-3.8907,0;3.6044,-7.7231,0;4.11,-7.3273,0;6.0376,-8.1107,0;6.1238,-8.7469,0;7.2389,-2.5294,0;5.5307,-7.4503,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.9863,-3.9744,0;5.6773,-3.0233,0;4.0721,-6.1734,0;5.0232,-5.8644,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.0352,-4.2834,0;4.7263,-3.3323,0;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;3.4541,-4.2713,0;

Duplicates CHEMBL5187420_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.sdf

Formula	C₂₈H₄₅N₂
MW	409.68
InChIKey	DXVFVBXROXFFKZ-OEXCLARPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.76
logP	6.3163
PSA	20.23
MR	134.523
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.45084
PM7_Total_Energy_ev	-4414.30195
PM7_Electronic_Energy_ev	-46891.7781
PM7_Dipole_Debye	5.47163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.193
PM7_LUMO_Energy_ev	-3.143
PM7_COSMO_Area_square_ang	440.32
PM7_COSMO_Volue_cubic_ang	574.02
PM7_Electron_Affinity_ev	3.143
PM7_Ionization_Energy_ev	11.193
PM7_Energy_Gap_ev	8.05
PM7_Global_Hardness_ev	4.025
PM7_Global_Softness_ev	0.2484472049689441
PM7_Chemical_Potential_ev	-7.168
PM7_Electronigativity_ev	7.168
PM7_Back_Donation_Energy_ev	-1.00625
PM7_Electrophilicity_ev	6.382636521739131
OPENEYE_Name	(~{R})-2-cycloheptylethyl-(2-cyclohexylethyl)-[3-(1~{H}-indol-3-yl)propyl]ammonium
SMILES	c1ccc2c(c1)c(c[nH]2)CCC[NH+](CCC3CCCCCC3)CCC4CCCCC4
Canonical_SMILES	C1CCC(CC1)CC[N@H+](CCC1CCCCCC1)CCCc1c[nH]c2c1cccc2
InChI	1/C28H44N2/c1-2-5-12-24(11-4-1)18-21-30(22-19-25-13-6-3-7-14-25)20-10-15-26-23-29-28-17-9-8-16-27(26)28/h8-9,16-17,23-25,29H,1-7,10-15,18-22H2/p+1/fC28H45N2/h30H/q+1
InChI_3D	1S/C28H44N2/c1-2-5-12-24(11-4-1)18-21-30(22-19-25-13-6-3-7-14-25)20-10-15-26-23-29-28-17-9-8-16-27(26)28/h8-9,16-17,23-25,29H,1-7,10-15,18-22H2/p+1
AuxInfo	1/1/N:9,10,11,12,13,14,15,1,2,25,16,17,18,19,22,3,4,23,24,28,26,27,5,20,21,7,6,8,29,30/E:(1,2)(4,5)(6,7)(11,12)(13,14)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;;s9;s10;s11;s11;s12;s13;s14;s15;s16s17;s18s19;s7;s20;s21;s22;s23;s24;s25;s5s8;s26s27s28;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;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/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;9.7346,-3.2579,0;9.3813,-4.1935,0;4.3315,-9.5458,0;9.2178,-2.3936,0;8.424,-4.5058,0;3.7151,-8.7583,0;5.3224,-9.4115,0;8.2203,-2.2601,0;7.584,-3.9577,0;4.0935,-7.8271,0;5.7009,-8.4802,0;7.4962,-2.9581,0;5.0883,-7.6833,0;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;3.9297,-4.1168,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;10.0961,-2.9126,0;10.1515,-3.5339,0;9.8767,-4.2611,0;9.4262,-4.6914,0;4.4845,-10.0218,0;3.8897,-9.7801,0;9.1724,-1.8957,0;9.6932,-2.2388,0;8.6816,-4.9344,0;8.064,-4.8528,0;3.3805,-9.1299,0;3.2913,-8.4929,0;5.8112,-9.5169,0;5.303,-9.9111,0;7.8021,-1.986,0;8.3949,-1.7915,0;7.4096,-4.4263,0;7.0885,-3.8907,0;3.6044,-7.7231,0;4.11,-7.3273,0;6.0376,-8.1107,0;6.1238,-8.7469,0;7.2389,-2.5294,0;5.5307,-7.4503,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.9863,-3.9744,0;5.6773,-3.0233,0;4.0721,-6.1734,0;5.0232,-5.8644,0;2.8362,-2.3691,0;3.7873,-2.0602,0;5.0352,-4.2834,0;4.7263,-3.3323,0;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;3.4541,-4.2713,0;
Duplicates	CHEMBL5187420_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p7.sdf