CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195415_p7 (2538132)

Formula C₂₁H₃₁N₂

MW 311.49

InChIKey LIBBUZYQCDQNRT-XOXJLVRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.8

logP 3.8068

PSA 21.54

MR 104.196

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.47858

PM7_Total_Energy_ev -3362.97354

PM7_Electronic_Energy_ev -29879.22986

PM7_Dipole_Debye 17.43432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.658

PM7_LUMO_Energy_ev -3.622

PM7_COSMO_Area_square_ang 367.46

PM7_COSMO_Volue_cubic_ang 442.91

PM7_Electron_Affinity_ev 3.622

PM7_Ionization_Energy_ev 10.658

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -7.14

PM7_Electronigativity_ev 7.14

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 7.245537237066515

OPENEYE_Name 2-[2-(1,1-dimethylallyl)-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-methyl-ammonium

SMILES c1ccc2c(c1)c(c(n2CC=C(C)C)C(C=C)(C)C)CC[NH2+]C

Canonical_SMILES C[NH2+]CCc1c2ccccc2n(c1C(C=C)(C)C)CC=C(C)C

InChI 1/C21H30N2/c1-7-21(4,5)20-18(12-14-22-6)17-10-8-9-11-19(17)23(20)15-13-16(2)3/h7-11,13,22H,1,12,14-15H2,2-6H3/p+1/fC21H31N2/h22H/q+1

InChI_3D 1S/C21H30N2/c1-7-21(4,5)20-18(12-14-22-6)17-10-8-9-11-19(17)23(20)15-13-16(2)3/h7-11,13,22H,1,12,14-15H2,2-6H3/p+1

AuxInfo 1/1/N:9,13,14,15,16,17,10,1,2,3,4,18,11,20,19,12,5,6,7,8,21,23,22/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;d11;s12;s12;;;;s6;s11;s18;s8s10s15s16;s7s8s19;s17s20;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.5357,1.3685,0;6.0358,.5025,0;3.3118,3.219,0;2.6427,3.9622,0;2.9517,4.9132,0;1.6645,3.7542,0;5.0359,-.4976,0;5.0357,1.5024,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.0028,2.268,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;3.8009,3.323,0;3.4272,4.7587,0;3.1062,5.3887,0;2.4761,5.0677,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;

Duplicates CHEMBL5195415_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.sdf

Formula	C₂₁H₃₁N₂
MW	311.49
InChIKey	LIBBUZYQCDQNRT-XOXJLVRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.8
logP	3.8068
PSA	21.54
MR	104.196
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.47858
PM7_Total_Energy_ev	-3362.97354
PM7_Electronic_Energy_ev	-29879.22986
PM7_Dipole_Debye	17.43432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.658
PM7_LUMO_Energy_ev	-3.622
PM7_COSMO_Area_square_ang	367.46
PM7_COSMO_Volue_cubic_ang	442.91
PM7_Electron_Affinity_ev	3.622
PM7_Ionization_Energy_ev	10.658
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-7.14
PM7_Electronigativity_ev	7.14
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	7.245537237066515
OPENEYE_Name	2-[2-(1,1-dimethylallyl)-1-(3-methylbut-2-enyl)indol-3-yl]ethyl-methyl-ammonium
SMILES	c1ccc2c(c1)c(c(n2CC=C(C)C)C(C=C)(C)C)CC[NH2+]C
Canonical_SMILES	C[NH2+]CCc1c2ccccc2n(c1C(C=C)(C)C)CC=C(C)C
InChI	1/C21H30N2/c1-7-21(4,5)20-18(12-14-22-6)17-10-8-9-11-19(17)23(20)15-13-16(2)3/h7-11,13,22H,1,12,14-15H2,2-6H3/p+1/fC21H31N2/h22H/q+1
InChI_3D	1S/C21H30N2/c1-7-21(4,5)20-18(12-14-22-6)17-10-8-9-11-19(17)23(20)15-13-16(2)3/h7-11,13,22H,1,12,14-15H2,2-6H3/p+1
AuxInfo	1/1/N:9,13,14,15,16,17,10,1,2,3,4,18,11,20,19,12,5,6,7,8,21,23,22/E:(2,3)(4,5)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;;d9;;d11;s12;s12;;;;s6;s11;s18;s8s10s15s16;s7s8s19;s17s20;s1;s2;s3;s4;s9;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s23;s23;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;6.5357,1.3685,0;6.0358,.5025,0;3.3118,3.219,0;2.6427,3.9622,0;2.9517,4.9132,0;1.6645,3.7542,0;5.0359,-.4976,0;5.0357,1.5024,0;3.9297,-4.1168,0;3.0028,-1.2636,0;3.0028,2.268,0;3.3117,-2.2146,0;5.0358,.5024,0;2.6938,1.3169,0;3.6207,-3.1657,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0357,1.3685,0;6.2857,1.8015,0;6.2858,.0695,0;3.8009,3.323,0;3.4272,4.7587,0;3.1062,5.3887,0;2.4761,5.0677,0;1.5606,4.2433,0;1.7685,3.2652,0;1.1755,3.6503,0;4.5359,-.4976,0;5.5359,-.4976,0;5.0359,-.9976,0;5.5357,1.5024,0;4.5357,1.5024,0;5.0357,2.0024,0;4.4052,-3.9623,0;3.4541,-4.2713,0;4.0842,-4.5923,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.4783,2.1135,0;2.5273,2.4225,0;3.7873,-2.0602,0;2.8362,-2.3691,0;3.1452,-3.3202,0;4.0962,-3.0112,0;
Duplicates	CHEMBL5195415_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195415_p7.sdf