CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199183_p0 (2542135)

Formula C₂₆H₄₃N₃

MW 397.65

InChIKey JNHBUJVXUSKTKS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.04

logP 6.1032

PSA 22.27

MR 128.662

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.35182

PM7_Total_Energy_ev -4332.6858

PM7_Electronic_Energy_ev -43362.14123

PM7_Dipole_Debye 2.77039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.022

PM7_LUMO_Energy_ev 0.202

PM7_COSMO_Area_square_ang 459.03

PM7_COSMO_Volue_cubic_ang 568.3

PM7_Electron_Affinity_ev -0.202

PM7_Ionization_Energy_ev 8.022

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 1.8589615758754863

OPENEYE_Name (2~{S})-~{N}2-butyl-~{N}1-(2-cycloheptylethyl)-3-(1~{H}-indol-3-yl)-~{N}1,~{N}2-dimethyl-propane-1,2-diamine

SMILES c1ccc2c(c1)c(c[nH]2)CC(CN(C)CCC3CCCCCC3)N(C)CCCC

Canonical_SMILES CCCCN([C@@H](Cc1c[nH]c2c1cccc2)CN(CCC1CCCCCC1)C)C

InChI 1/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3

InChI_3D 1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/t24-/m0/s1

AuxInfo 1/0/N:16,17,18,21,22,9,10,11,12,1,2,13,14,3,4,20,24,23,19,5,25,15,7,26,6,8,27,28,29/E:(6,7)(8,9)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;s13s14;;;;s7;s15;s16;s21;s20;s22;;s19s25;s5s8;s17s23s25;s18s24s26;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/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;-.6681,-7.763,0;-.8299,-6.7762,0;.2117,-8.2531,0;-.157,-6.027,0;1.1422,-7.8701,0;.8445,-6.0817,0;1.4203,-6.9035,0;7.2353,-4.5823,0;4.9078,-4.3247,0;4.4708,-.9275,0;3.0028,-1.2636,0;2.5913,-5.603,0;6.4921,-3.9132,0;5.749,-3.244,0;3.2605,-4.8599,0;5.0059,-2.5748,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.9297,-4.1168,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.8085,-8.2429,0;-1.1672,-7.7325,0;-1.2927,-6.9654,0;-1.1177,-6.3674,0;.4999,-8.6616,0;-.1226,-8.6249,0;-.5944,-5.7847,0;-.0187,-5.5465,0;1.6414,-7.8984,0;1.2253,-8.3631,0;.7612,-5.5887,0;1.3071,-5.892,0;1.8575,-7.1461,0;7.5698,-4.2108,0;6.9007,-4.9539,0;7.6068,-4.9169,0;5.0118,-3.8357,0;4.8038,-4.8138,0;5.3969,-4.4287,0;3.9817,-.8236,0;4.9598,-1.0315,0;4.5748,-.4385,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.2198,-5.2684,0;2.9629,-5.9376,0;6.1576,-4.2847,0;6.8267,-3.5416,0;5.4145,-3.6156,0;6.0836,-2.8725,0;2.889,-4.5253,0;3.6321,-5.1945,0;4.6713,-2.9464,0;5.3405,-2.2033,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;

Duplicates CHEMBL5199183_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.sdf

Formula	C₂₆H₄₃N₃
MW	397.65
InChIKey	JNHBUJVXUSKTKS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.04
logP	6.1032
PSA	22.27
MR	128.662
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.35182
PM7_Total_Energy_ev	-4332.6858
PM7_Electronic_Energy_ev	-43362.14123
PM7_Dipole_Debye	2.77039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.022
PM7_LUMO_Energy_ev	0.202
PM7_COSMO_Area_square_ang	459.03
PM7_COSMO_Volue_cubic_ang	568.3
PM7_Electron_Affinity_ev	-0.202
PM7_Ionization_Energy_ev	8.022
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	1.8589615758754863
OPENEYE_Name	(2~{S})-~{N}2-butyl-~{N}1-(2-cycloheptylethyl)-3-(1~{H}-indol-3-yl)-~{N}1,~{N}2-dimethyl-propane-1,2-diamine
SMILES	c1ccc2c(c1)c(c[nH]2)CC(CN(C)CCC3CCCCCC3)N(C)CCCC
Canonical_SMILES	CCCCN([C@@H](Cc1c[nH]c2c1cccc2)CN(CCC1CCCCCC1)C)C
InChI	1/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3
InChI_3D	1S/C26H43N3/c1-4-5-17-29(3)24(19-23-20-27-26-15-11-10-14-25(23)26)21-28(2)18-16-22-12-8-6-7-9-13-22/h10-11,14-15,20,22,24,27H,4-9,12-13,16-19,21H2,1-3H3/t24-/m0/s1
AuxInfo	1/0/N:16,17,18,21,22,9,10,11,12,1,2,13,14,3,4,20,24,23,19,5,25,15,7,26,6,8,27,28,29/E:(6,7)(8,9)(12,13)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;s9;s9;s10;s11;s12;s13s14;;;;s7;s15;s16;s21;s20;s22;;s19s25;s5s8;s17s23s25;s18s24s26;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;/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;-.6681,-7.763,0;-.8299,-6.7762,0;.2117,-8.2531,0;-.157,-6.027,0;1.1422,-7.8701,0;.8445,-6.0817,0;1.4203,-6.9035,0;7.2353,-4.5823,0;4.9078,-4.3247,0;4.4708,-.9275,0;3.0028,-1.2636,0;2.5913,-5.603,0;6.4921,-3.9132,0;5.749,-3.244,0;3.2605,-4.8599,0;5.0059,-2.5748,0;3.6207,-3.1657,0;3.3117,-2.2146,0;2.6938,1.3169,0;3.9297,-4.1168,0;4.2628,-1.9057,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;-.8085,-8.2429,0;-1.1672,-7.7325,0;-1.2927,-6.9654,0;-1.1177,-6.3674,0;.4999,-8.6616,0;-.1226,-8.6249,0;-.5944,-5.7847,0;-.0187,-5.5465,0;1.6414,-7.8984,0;1.2253,-8.3631,0;.7612,-5.5887,0;1.3071,-5.892,0;1.8575,-7.1461,0;7.5698,-4.2108,0;6.9007,-4.9539,0;7.6068,-4.9169,0;5.0118,-3.8357,0;4.8038,-4.8138,0;5.3969,-4.4287,0;3.9817,-.8236,0;4.9598,-1.0315,0;4.5748,-.4385,0;2.5272,-1.4181,0;3.4783,-1.1091,0;2.2198,-5.2684,0;2.9629,-5.9376,0;6.1576,-4.2847,0;6.8267,-3.5416,0;5.4145,-3.6156,0;6.0836,-2.8725,0;2.889,-4.5253,0;3.6321,-5.1945,0;4.6713,-2.9464,0;5.3405,-2.2033,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8362,-2.3691,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199183_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199183_p0.sdf