CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107330_p7 (7812)

Formula C₂₇H₃₀N₃O

MW 412.55

InChIKey CYLYKAKQKRYSDE-ALFBFODONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 4.6713

PSA 29.68

MR 136.859

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 203.15741

PM7_Total_Energy_ev -4567.35497

PM7_Electronic_Energy_ev -42088.01875

PM7_Dipole_Debye 24.96282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.26

PM7_LUMO_Energy_ev -4.106

PM7_COSMO_Area_square_ang 439.28

PM7_COSMO_Volue_cubic_ang 529.34

PM7_Electron_Affinity_ev 4.106

PM7_Ionization_Energy_ev 10.26

PM7_Energy_Gap_ev 6.154

PM7_Global_Hardness_ev 3.077

PM7_Global_Softness_ev 0.3249918752031199

PM7_Chemical_Potential_ev -7.183

PM7_Electronigativity_ev 7.183

PM7_Back_Donation_Energy_ev -0.76925

PM7_Electrophilicity_ev 8.384057361065974

OPENEYE_Name [2-methyl-1-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone

SMILES c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CC[NH+]5CCN(CC5)C

Canonical_SMILES CN1CC[NH+](CC1)CCn1c2ccccc2c(c1C)C(=O)c1cccc2c1cccc2

InChI 1/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3/p+1/fC27H30N3O/h29H/q+1

InChI_3D 1S/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3/p+1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,27,26,18,12,13,15,14,17,16,19,29,30,28,31/E:(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;;s26;s17s18s26;s20s21s25;s22s23s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;5.5951,4.946,0;4.6786,6.4189,0;4.7417,4.415,0;3.8252,5.888,0;4.2858,.5024,0;6.4084,6.4736,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;5.5594,5.9454,0;3.8526,4.8834,0;4.2126,-2.1848,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;6.0842,5.0499,0;5.7819,4.4822,0;4.3451,6.7915,0;4.9879,6.8118,0;5.0763,4.0434,0;4.4346,4.0204,0;3.3356,5.7868,0;3.6397,6.3523,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.1443,6.8982,0;6.6726,6.0491,0;6.8329,6.7378,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3577,4.9549,0;

Duplicates CHEMBL107330_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.sdf

Formula	C₂₇H₃₀N₃O
MW	412.55
InChIKey	CYLYKAKQKRYSDE-ALFBFODONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	4.6713
PSA	29.68
MR	136.859
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	203.15741
PM7_Total_Energy_ev	-4567.35497
PM7_Electronic_Energy_ev	-42088.01875
PM7_Dipole_Debye	24.96282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.26
PM7_LUMO_Energy_ev	-4.106
PM7_COSMO_Area_square_ang	439.28
PM7_COSMO_Volue_cubic_ang	529.34
PM7_Electron_Affinity_ev	4.106
PM7_Ionization_Energy_ev	10.26
PM7_Energy_Gap_ev	6.154
PM7_Global_Hardness_ev	3.077
PM7_Global_Softness_ev	0.3249918752031199
PM7_Chemical_Potential_ev	-7.183
PM7_Electronigativity_ev	7.183
PM7_Back_Donation_Energy_ev	-0.76925
PM7_Electrophilicity_ev	8.384057361065974
OPENEYE_Name	[2-methyl-1-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CC[NH+]5CCN(CC5)C
Canonical_SMILES	CN1CC[NH+](CC1)CCn1c2ccccc2c(c1C)C(=O)c1cccc2c1cccc2
InChI	1/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3/p+1/fC27H30N3O/h29H/q+1
InChI_3D	1S/C27H29N3O/c1-20-26(27(31)23-12-7-9-21-8-3-4-10-22(21)23)24-11-5-6-13-25(24)30(20)19-18-29-16-14-28(2)15-17-29/h3-13H,14-19H2,1-2H3/p+1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,27,26,18,12,13,15,14,17,16,19,29,30,28,31/E:(14,15)(16,17)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;;s26;s17s18s26;s20s21s25;s22s23s27;d19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s30;/rC:3.4939,-5.582,0;4.1649,-4.8329,0;;0,1.0058,0;.907,-3.2621,0;2.5153,-5.3738,0;3.8572,-3.8756,0;.868,-.4978,0;1.2215,-4.2165,0;1.579,-2.5138,0;.868,1.5138,0;2.2,-4.4231,0;2.8719,-3.6748,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;5.5951,4.946,0;4.6786,6.4189,0;4.7417,4.415,0;3.8252,5.888,0;4.2858,.5024,0;6.4084,6.4736,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;5.5594,5.9454,0;3.8526,4.8834,0;4.2126,-2.1848,0;3.649,-6.0574,0;4.6539,-4.937,0;-.4327,-.2506,0;-.4337,1.2545,0;.4177,-3.1595,0;2.1818,-5.7464,0;4.1908,-3.5031,0;.8677,-.9978,0;.888,-4.589,0;1.4233,-2.0386,0;.868,2.0138,0;6.0842,5.0499,0;5.7819,4.4822,0;4.3451,6.7915,0;4.9879,6.8118,0;5.0763,4.0434,0;4.4346,4.0204,0;3.3356,5.7868,0;3.6397,6.3523,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;6.1443,6.8982,0;6.6726,6.0491,0;6.8329,6.7378,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;3.3577,4.9549,0;
Duplicates	CHEMBL107330_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107330_p7.sdf