CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187420_p0 (2529332)

Formula C₂₈H₄₄N₂

MW 408.67

InChIKey DXVFVBXROXFFKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.76

logP 7.7334

PSA 19.03

MR 133.266

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.44183

PM7_Total_Energy_ev -4406.35429

PM7_Electronic_Energy_ev -45391.41384

PM7_Dipole_Debye 2.58406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.145

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 453.33

PM7_COSMO_Volue_cubic_ang 575.88

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 8.145

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.0235

PM7_Electronigativity_ev 4.0235

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 1.9639151097901248

OPENEYE_Name ~{N}-(2-cycloheptylethyl)-~{N}-(2-cyclohexylethyl)-3-(1~{H}-indol-3-yl)propan-1-amine

SMILES c1ccc2c(c1)c(c[nH]2)CCCN(CCC3CCCCCC3)CCC4CCCCC4

Canonical_SMILES C1CCC(CC1)CCN(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

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

AuxInfo 1/0/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)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3863,-6.2755,0;8.6126,-6.909,0;-.5711,-7.1792,0;9.3709,-5.2685,0;7.6274,-6.7009,0;-.1973,-6.2517,0;.0407,-7.9703,0;8.5738,-4.6541,0;7.174,-5.8062,0;.7984,-6.1138,0;1.0364,-7.8324,0;7.5977,-4.8966,0;1.4203,-6.9035,0;3.0028,-1.2636,0;5.886,-4.5327,0;2.5913,-5.603,0;3.3117,-2.2146,0;4.9078,-4.3247,0;3.2605,-4.8599,0;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;9.8721,-6.1571,0;9.6094,-6.7229,0;9.0078,-7.2152,0;8.4025,-7.3627,0;-.9068,-7.5498,0;-.9948,-6.9138,0;9.5805,-4.8146,0;9.86,-5.3721,0;7.6361,-7.2008,0;7.1421,-6.8213,0;-.6864,-6.1477,0;-.1793,-5.752,0;.1938,-8.4463,0;-.4017,-8.2033,0;8.3487,-4.2077,0;8.9593,-4.3356,0;6.7886,-6.1248,0;6.7783,-5.5004,0;.6439,-5.6383,0;1.2394,-5.8782,0;1.5248,-7.9393,0;1.017,-8.332,0;7.5892,-4.3967,0;1.8433,-7.1701,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.782,-5.0218,0;5.9899,-4.0436,0;2.2198,-5.2684,0;2.9629,-5.9376,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.8038,-4.8138,0;5.0118,-3.8357,0;2.889,-4.5253,0;3.6321,-5.1945,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;

Duplicates CHEMBL5187420_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.sdf

Formula	C₂₈H₄₄N₂
MW	408.67
InChIKey	DXVFVBXROXFFKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.76
logP	7.7334
PSA	19.03
MR	133.266
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.44183
PM7_Total_Energy_ev	-4406.35429
PM7_Electronic_Energy_ev	-45391.41384
PM7_Dipole_Debye	2.58406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.145
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	453.33
PM7_COSMO_Volue_cubic_ang	575.88
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	8.145
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.0235
PM7_Electronigativity_ev	4.0235
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	1.9639151097901248
OPENEYE_Name	~{N}-(2-cycloheptylethyl)-~{N}-(2-cyclohexylethyl)-3-(1~{H}-indol-3-yl)propan-1-amine
SMILES	c1ccc2c(c1)c(c[nH]2)CCCN(CCC3CCCCCC3)CCC4CCCCC4
Canonical_SMILES	C1CCC(CC1)CCN(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
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
AuxInfo	1/0/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)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3863,-6.2755,0;8.6126,-6.909,0;-.5711,-7.1792,0;9.3709,-5.2685,0;7.6274,-6.7009,0;-.1973,-6.2517,0;.0407,-7.9703,0;8.5738,-4.6541,0;7.174,-5.8062,0;.7984,-6.1138,0;1.0364,-7.8324,0;7.5977,-4.8966,0;1.4203,-6.9035,0;3.0028,-1.2636,0;5.886,-4.5327,0;2.5913,-5.603,0;3.3117,-2.2146,0;4.9078,-4.3247,0;3.2605,-4.8599,0;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;9.8721,-6.1571,0;9.6094,-6.7229,0;9.0078,-7.2152,0;8.4025,-7.3627,0;-.9068,-7.5498,0;-.9948,-6.9138,0;9.5805,-4.8146,0;9.86,-5.3721,0;7.6361,-7.2008,0;7.1421,-6.8213,0;-.6864,-6.1477,0;-.1793,-5.752,0;.1938,-8.4463,0;-.4017,-8.2033,0;8.3487,-4.2077,0;8.9593,-4.3356,0;6.7886,-6.1248,0;6.7783,-5.5004,0;.6439,-5.6383,0;1.2394,-5.8782,0;1.5248,-7.9393,0;1.017,-8.332,0;7.5892,-4.3967,0;1.8433,-7.1701,0;3.4783,-1.1091,0;2.5272,-1.4181,0;5.782,-5.0218,0;5.9899,-4.0436,0;2.2198,-5.2684,0;2.9629,-5.9376,0;3.7873,-2.0602,0;2.8362,-2.3691,0;4.8038,-4.8138,0;5.0118,-3.8357,0;2.889,-4.5253,0;3.6321,-5.1945,0;4.0962,-3.0112,0;3.1452,-3.3202,0;2.8483,1.7924,0;
Duplicates	CHEMBL5187420_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187420_p0.sdf