CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186413_p7 (2528265)

Formula C₂₄H₃₂N₃

MW 362.54

InChIKey MSTNVPCHDVLSIT-MBHNNZCYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.86

logP 6.2341

PSA 45.29

MR 120.608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.76824

PM7_Total_Energy_ev -3932.68495

PM7_Electronic_Energy_ev -35550.38043

PM7_Dipole_Debye 28.07195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.537

PM7_LUMO_Energy_ev -3.611

PM7_COSMO_Area_square_ang 412.87

PM7_COSMO_Volue_cubic_ang 482

PM7_Electron_Affinity_ev 3.611

PM7_Ionization_Energy_ev 10.537

PM7_Energy_Gap_ev 6.926

PM7_Global_Hardness_ev 3.463

PM7_Global_Softness_ev 0.28876696505919724

PM7_Chemical_Potential_ev -7.074

PM7_Electronigativity_ev 7.074

PM7_Back_Donation_Energy_ev -0.86575

PM7_Electrophilicity_ev 7.2251625758013285

OPENEYE_Name 2-(2-ethyl-6-methyl-4-pyridyl)-3-isopropyl-5-piperidin-1-ium-4-yl-1~{H}-indole

SMILES c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4cc(nc(c4)CC)C)C(C)C

Canonical_SMILES CCc1nc(C)cc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1

InChI 1/C24H31N3/c1-5-20-13-19(12-16(4)26-20)24-23(15(2)3)21-14-18(6-7-22(21)27-24)17-8-10-25-11-9-17/h6-7,12-15,17,25,27H,5,8-11H2,1-4H3/p+1/fC24H32N3/h25H/q+1

InChI_3D 1S/C24H31N3/c1-5-20-13-19(12-16(4)26-20)24-23(15(2)3)21-14-18(6-7-22(21)27-24)17-8-10-25-11-9-17/h6-7,12-15,17,25,27H,5,8-11H2,1-4H3/p+1

AuxInfo 1/1/N:20,21,22,19,23,1,2,14,15,16,17,4,5,3,24,12,18,8,7,13,6,10,9,11,27,25,26/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s6;s2d6;s7d9;s4;d5;;;s14;s15;s8s14s15;s12;;;;s13s20;s9s21s22;d12s13;s10s11;s16s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;4.7834,-.3651,0;4.7832,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7886,-.3651,0;5.7884,1.3699,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.286,-1.2325,0;6.7832,3.105,0;2.0517,-1.5725,0;3.3117,-2.2146,0;6.2858,2.2375,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5327,-.7978,0;4.5326,1.8025,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;5.8523,-1.4813,0;6.7198,-.9838,0;6.5348,-1.6663,0;7.217,2.8563,0;6.3495,3.3537,0;7.0319,3.5388,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7196,1.9888,0;5.8521,2.4862,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;

Duplicates CHEMBL5186413_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.sdf

Formula	C₂₄H₃₂N₃
MW	362.54
InChIKey	MSTNVPCHDVLSIT-MBHNNZCYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.86
logP	6.2341
PSA	45.29
MR	120.608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.76824
PM7_Total_Energy_ev	-3932.68495
PM7_Electronic_Energy_ev	-35550.38043
PM7_Dipole_Debye	28.07195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.537
PM7_LUMO_Energy_ev	-3.611
PM7_COSMO_Area_square_ang	412.87
PM7_COSMO_Volue_cubic_ang	482
PM7_Electron_Affinity_ev	3.611
PM7_Ionization_Energy_ev	10.537
PM7_Energy_Gap_ev	6.926
PM7_Global_Hardness_ev	3.463
PM7_Global_Softness_ev	0.28876696505919724
PM7_Chemical_Potential_ev	-7.074
PM7_Electronigativity_ev	7.074
PM7_Back_Donation_Energy_ev	-0.86575
PM7_Electrophilicity_ev	7.2251625758013285
OPENEYE_Name	2-(2-ethyl-6-methyl-4-pyridyl)-3-isopropyl-5-piperidin-1-ium-4-yl-1~{H}-indole
SMILES	c1cc2c(cc1C3CC[NH2+]CC3)c(c([nH]2)c4cc(nc(c4)CC)C)C(C)C
Canonical_SMILES	CCc1nc(C)cc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1
InChI	1/C24H31N3/c1-5-20-13-19(12-16(4)26-20)24-23(15(2)3)21-14-18(6-7-22(21)27-24)17-8-10-25-11-9-17/h6-7,12-15,17,25,27H,5,8-11H2,1-4H3/p+1/fC24H32N3/h25H/q+1
InChI_3D	1S/C24H31N3/c1-5-20-13-19(12-16(4)26-20)24-23(15(2)3)21-14-18(6-7-22(21)27-24)17-8-10-25-11-9-17/h6-7,12-15,17,25,27H,5,8-11H2,1-4H3/p+1
AuxInfo	1/1/N:20,21,22,19,23,1,2,14,15,16,17,4,5,3,24,12,18,8,7,13,6,10,9,11,27,25,26/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s6;s2d6;s7d9;s4;d5;;;s14;s15;s8s14s15;s12;;;;s13s20;s9s21s22;d12s13;s10s11;s16s17;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;s27;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;4.7834,-.3651,0;4.7832,1.3699,0;1.736,-.0012,0;4.2858,.5024,0;;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;5.7886,-.3651,0;5.7884,1.3699,0;-2.153,-1.6467,0;-1.8558,.0627,0;-3.1434,-1.4745,0;-2.8462,.2349,0;-1.5143,-.8772,0;6.286,-1.2325,0;6.7832,3.105,0;2.0517,-1.5725,0;3.3117,-2.2146,0;6.2858,2.2375,0;3.0028,-1.2636,0;6.2962,.5025,0;2.6938,1.3169,0;-3.495,-.5329,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5327,-.7978,0;4.5326,1.8025,0;-1.7189,-1.8948,0;-2.3224,-2.1171,0;-1.8566,.5627,0;-1.3635,.1498,0;-3.1412,-1.9745,0;-3.6352,-1.5645,0;-3.2788,.4855,0;-2.6754,.7048,0;-1.1916,-1.2591,0;5.8523,-1.4813,0;6.7198,-.9838,0;6.5348,-1.6663,0;7.217,2.8563,0;6.3495,3.3537,0;7.0319,3.5388,0;2.2062,-2.0481,0;1.8972,-1.097,0;1.5762,-1.727,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.4662,-2.6902,0;6.7196,1.9888,0;5.8521,2.4862,0;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;
Duplicates	CHEMBL5186413_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186413_p7.sdf