CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189830_p0 (2531961)

Formula C₃₀H₄₉N₃

MW 451.74

InChIKey SDHJEPJJARZDKU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

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 8.4

logP 7.2735

PSA 22.27

MR 145.776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.58167

PM7_Total_Energy_ev -4905.28223

PM7_Electronic_Energy_ev -52850.78892

PM7_Dipole_Debye 3.00873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.113

PM7_LUMO_Energy_ev 0.129

PM7_COSMO_Area_square_ang 503.52

PM7_COSMO_Volue_cubic_ang 640.47

PM7_Electron_Affinity_ev -0.129

PM7_Ionization_Energy_ev 8.113

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -3.992

PM7_Electronigativity_ev 3.992

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 1.9335190487745693

OPENEYE_Name 4-[2-[2-cycloheptylethyl-[3-(1~{H}-indol-3-yl)propyl]amino]ethyl]-~{N},~{N}-dimethyl-cyclohexanamine

SMILES c1ccc2c(c1)c(c[nH]2)CCCN(CCC3CCCCCC3)CCC4CCC(CC4)N(C)C

Canonical_SMILES CN([C@@H]1CC[C@@H](CC1)CCN(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

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/t26-,28+

AuxInfo 1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3709,-5.2685,0;7.6274,-6.7009,0;8.5738,-4.6541,0;7.174,-5.8062,0;.5355,-7.3695,0;2.2694,-7.4318,0;.4994,-8.374,0;2.2333,-8.4363,0;7.5977,-4.8966,0;1.4203,-6.9035,0;1.3481,-8.9126,0;-.8043,-9.9987,0;.4794,-11.1615,0;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;.1732,-10.2096,0;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;9.5805,-4.8146,0;9.86,-5.3721,0;7.6361,-7.2008,0;7.1421,-6.8213,0;8.3487,-4.2077,0;8.9593,-4.3356,0;6.7886,-6.1248,0;6.7783,-5.5004,0;.3824,-6.8935,0;.0402,-7.4381,0;2.7584,-7.5358,0;2.4563,-6.968,0;.0106,-8.2686,0;.3098,-8.8367,0;2.3892,-8.9114,0;2.7283,-8.3663,0;7.5892,-4.3967,0;1.1133,-6.5088,0;1.6563,-9.3063,0;-.6989,-9.51,0;-.9097,-10.4875,0;-1.293,-9.8933,0;.0034,-11.3146,0;.9554,-11.0084,0;.6325,-11.6375,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.782,-5.0218,0;5.9899,-4.0436,0;2.2198,-5.2684,0;2.9629,-5.9376,0;2.8362,-2.3691,0;3.7873,-2.0602,0;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 CHEMBL5189830_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.sdf

Formula	C₃₀H₄₉N₃
MW	451.74
InChIKey	SDHJEPJJARZDKU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
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	8.4
logP	7.2735
PSA	22.27
MR	145.776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.58167
PM7_Total_Energy_ev	-4905.28223
PM7_Electronic_Energy_ev	-52850.78892
PM7_Dipole_Debye	3.00873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.113
PM7_LUMO_Energy_ev	0.129
PM7_COSMO_Area_square_ang	503.52
PM7_COSMO_Volue_cubic_ang	640.47
PM7_Electron_Affinity_ev	-0.129
PM7_Ionization_Energy_ev	8.113
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-3.992
PM7_Electronigativity_ev	3.992
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	1.9335190487745693
OPENEYE_Name	4-[2-[2-cycloheptylethyl-[3-(1~{H}-indol-3-yl)propyl]amino]ethyl]-~{N},~{N}-dimethyl-cyclohexanamine
SMILES	c1ccc2c(c1)c(c[nH]2)CCCN(CCC3CCCCCC3)CCC4CCC(CC4)N(C)C
Canonical_SMILES	CN([C@@H]1CC[C@@H](CC1)CCN(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
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/t26-,28+
AuxInfo	1/0/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)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;9.3709,-5.2685,0;7.6274,-6.7009,0;8.5738,-4.6541,0;7.174,-5.8062,0;.5355,-7.3695,0;2.2694,-7.4318,0;.4994,-8.374,0;2.2333,-8.4363,0;7.5977,-4.8966,0;1.4203,-6.9035,0;1.3481,-8.9126,0;-.8043,-9.9987,0;.4794,-11.1615,0;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;.1732,-10.2096,0;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;9.5805,-4.8146,0;9.86,-5.3721,0;7.6361,-7.2008,0;7.1421,-6.8213,0;8.3487,-4.2077,0;8.9593,-4.3356,0;6.7886,-6.1248,0;6.7783,-5.5004,0;.3824,-6.8935,0;.0402,-7.4381,0;2.7584,-7.5358,0;2.4563,-6.968,0;.0106,-8.2686,0;.3098,-8.8367,0;2.3892,-8.9114,0;2.7283,-8.3663,0;7.5892,-4.3967,0;1.1133,-6.5088,0;1.6563,-9.3063,0;-.6989,-9.51,0;-.9097,-10.4875,0;-1.293,-9.8933,0;.0034,-11.3146,0;.9554,-11.0084,0;.6325,-11.6375,0;2.5272,-1.4181,0;3.4783,-1.1091,0;5.782,-5.0218,0;5.9899,-4.0436,0;2.2198,-5.2684,0;2.9629,-5.9376,0;2.8362,-2.3691,0;3.7873,-2.0602,0;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	CHEMBL5189830_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189830_p0.sdf