CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197134_p7 (2539988)

Formula C₂₅H₃₂N₃

MW 374.55

InChIKey KYTNVRKIVDPRDJ-NCWAQUIPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 4

Unbranched_Chain 1

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 4.91

logP 6.5491

PSA 45.29

MR 123.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.532

PM7_Total_Energy_ev -4054.39627

PM7_Electronic_Energy_ev -37022.62613

PM7_Dipole_Debye 29.03762

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.54

PM7_LUMO_Energy_ev -3.613

PM7_COSMO_Area_square_ang 422.74

PM7_COSMO_Volue_cubic_ang 496

PM7_Electron_Affinity_ev 3.613

PM7_Ionization_Energy_ev 10.54

PM7_Energy_Gap_ev 6.927

PM7_Global_Hardness_ev 3.4635

PM7_Global_Softness_ev 0.28872527789808

PM7_Chemical_Potential_ev -7.0765

PM7_Electronigativity_ev 7.0765

PM7_Back_Donation_Energy_ev -0.865875

PM7_Electrophilicity_ev 7.229226541071171

OPENEYE_Name 2-(2-cyclopropyl-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)C)C5CC5)C(C)C

Canonical_SMILES Cc1nc(cc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1)C1CC1

InChI 1/C25H31N3/c1-15(2)24-21-13-19(17-8-10-26-11-9-17)6-7-22(21)28-25(24)20-12-16(3)27-23(14-20)18-4-5-18/h6-7,12-15,17-18,26,28H,4-5,8-11H2,1-3H3/p+1/fC25H32N3/h26H/q+1

InChI_3D 1S/C25H31N3/c1-15(2)24-21-13-19(17-8-10-26-11-9-17)6-7-22(21)28-25(24)20-12-16(3)27-23(14-20)18-4-5-18/h6-7,12-15,17-18,26,28H,4-5,8-11H2,1-3H3/p+1

AuxInfo 1/1/N:23,24,22,14,15,1,2,16,17,18,19,5,3,4,25,13,20,21,8,7,6,10,12,9,11,28,26,27/E:(1,2)(4,5)(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s6;s2d6;s7d9;s4;d5;;s14;;;s16;s17;s8s16s17;s12s14s15;s13;;;s9s23s24;d12s13;s10s11;s18s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;s28;s28;/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;7.2287,-.8933,0;7.0526,-1.8776,0;-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;6.2858,2.2375,0;2.0517,-1.5725,0;3.3117,-2.2146,0;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;7.7287,-.8947,0;7.1435,-.4006,0;6.8018,-2.3102,0;7.5221,-2.0497,0;-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;5.9023,-1.5531,0;5.8521,2.4862,0;6.7196,1.9888,0;6.5345,2.6712,0;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;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;

Duplicates CHEMBL5197134_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.sdf

Formula	C₂₅H₃₂N₃
MW	374.55
InChIKey	KYTNVRKIVDPRDJ-NCWAQUIPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	4
Unbranched_Chain	1
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	4.91
logP	6.5491
PSA	45.29
MR	123.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.532
PM7_Total_Energy_ev	-4054.39627
PM7_Electronic_Energy_ev	-37022.62613
PM7_Dipole_Debye	29.03762
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.54
PM7_LUMO_Energy_ev	-3.613
PM7_COSMO_Area_square_ang	422.74
PM7_COSMO_Volue_cubic_ang	496
PM7_Electron_Affinity_ev	3.613
PM7_Ionization_Energy_ev	10.54
PM7_Energy_Gap_ev	6.927
PM7_Global_Hardness_ev	3.4635
PM7_Global_Softness_ev	0.28872527789808
PM7_Chemical_Potential_ev	-7.0765
PM7_Electronigativity_ev	7.0765
PM7_Back_Donation_Energy_ev	-0.865875
PM7_Electrophilicity_ev	7.229226541071171
OPENEYE_Name	2-(2-cyclopropyl-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)C)C5CC5)C(C)C
Canonical_SMILES	Cc1nc(cc(c1)c1[nH]c2c(c1C(C)C)cc(cc2)C1CC[NH2+]CC1)C1CC1
InChI	1/C25H31N3/c1-15(2)24-21-13-19(17-8-10-26-11-9-17)6-7-22(21)28-25(24)20-12-16(3)27-23(14-20)18-4-5-18/h6-7,12-15,17-18,26,28H,4-5,8-11H2,1-3H3/p+1/fC25H32N3/h26H/q+1
InChI_3D	1S/C25H31N3/c1-15(2)24-21-13-19(17-8-10-26-11-9-17)6-7-22(21)28-25(24)20-12-16(3)27-23(14-20)18-4-5-18/h6-7,12-15,17-18,26,28H,4-5,8-11H2,1-3H3/p+1
AuxInfo	1/1/N:23,24,22,14,15,1,2,16,17,18,19,5,3,4,25,13,20,21,8,7,6,10,12,9,11,28,26,27/E:(1,2)(4,5)(8,9)(10,11)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;d4s5;s1d3;s6;s2d6;s7d9;s4;d5;;s14;;;s16;s17;s8s16s17;s12s14s15;s13;;;s9s23s24;d12s13;s10s11;s18s19;s1;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s27;s28;s28;/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;7.2287,-.8933,0;7.0526,-1.8776,0;-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;6.2858,2.2375,0;2.0517,-1.5725,0;3.3117,-2.2146,0;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;7.7287,-.8947,0;7.1435,-.4006,0;6.8018,-2.3102,0;7.5221,-2.0497,0;-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;5.9023,-1.5531,0;5.8521,2.4862,0;6.7196,1.9888,0;6.5345,2.6712,0;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;3.4783,-1.1091,0;2.8483,1.7924,0;-3.9269,-.7848,0;-3.8165,-.15,0;
Duplicates	CHEMBL5197134_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197134_p7.sdf