CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104902_p7 (5092)

Formula C₂₆H₂₈N₃O

MW 398.53

InChIKey ZNJWCXLYJFVBLK-HJNAPYRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.72

PSA 41.85

MR 131.958

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 208.58395

PM7_Total_Energy_ev -4417.39204

PM7_Electronic_Energy_ev -39913.19056

PM7_Dipole_Debye 36.68876

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.977

PM7_LUMO_Energy_ev -4.099

PM7_COSMO_Area_square_ang 420.86

PM7_COSMO_Volue_cubic_ang 501.54

PM7_Electron_Affinity_ev 4.099

PM7_Ionization_Energy_ev 9.977

PM7_Energy_Gap_ev 5.878

PM7_Global_Hardness_ev 2.939

PM7_Global_Softness_ev 0.3402517863218782

PM7_Chemical_Potential_ev -7.038

PM7_Electronigativity_ev 7.038

PM7_Back_Donation_Energy_ev -0.73475

PM7_Electrophilicity_ev 8.42692140183736

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

SMILES c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CC[NH2+]CC5

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CCN1CC[NH2+]CC1)c1cccc2c1cccc2

InChI 1/C26H27N3O/c1-19-25(26(30)22-11-6-8-20-7-2-3-9-21(20)22)23-10-4-5-12-24(23)29(19)18-17-28-15-13-27-14-16-28/h2-12,27H,13-18H2,1H3/p+1/fC26H28N3O/h27H/q+1

InChI_3D 1S/C26H27N3O/c1-19-25(26(30)22-11-6-8-20-7-2-3-9-21(20)22)23-10-4-5-12-24(23)29(19)18-17-28-15-13-27-14-16-28/h2-12,27H,13-18H2,1H3/p+1

AuxInfo 1/1/N:24,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,26,25,18,12,13,15,14,17,16,19,28,29,27,30/E:(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;s25;s17s18s25;s20s21;s22s23s26;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;s26;s26;s28;s28;/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;3.2602,5.8673,0;4.9101,5.3312,0;2.9496,4.9114,0;4.5995,4.3753,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.242,6.0819,0;3.6208,4.1701,0;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;2.7649,5.9359,0;3.2408,6.3669,0;5.2194,5.724,0;5.3511,5.0956,0;2.6425,4.5168,0;2.5079,5.1457,0;5.0946,4.3053,0;4.6161,3.8756,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.0538,6.5451,0;4.6665,6.346,0;

Duplicates CHEMBL104902_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.sdf

Formula	C₂₆H₂₈N₃O
MW	398.53
InChIKey	ZNJWCXLYJFVBLK-HJNAPYRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.72
PSA	41.85
MR	131.958
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	208.58395
PM7_Total_Energy_ev	-4417.39204
PM7_Electronic_Energy_ev	-39913.19056
PM7_Dipole_Debye	36.68876
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.977
PM7_LUMO_Energy_ev	-4.099
PM7_COSMO_Area_square_ang	420.86
PM7_COSMO_Volue_cubic_ang	501.54
PM7_Electron_Affinity_ev	4.099
PM7_Ionization_Energy_ev	9.977
PM7_Energy_Gap_ev	5.878
PM7_Global_Hardness_ev	2.939
PM7_Global_Softness_ev	0.3402517863218782
PM7_Chemical_Potential_ev	-7.038
PM7_Electronigativity_ev	7.038
PM7_Back_Donation_Energy_ev	-0.73475
PM7_Electrophilicity_ev	8.42692140183736
OPENEYE_Name	[2-methyl-1-(2-piperazin-4-ium-1-ylethyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CC[NH2+]CC5
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CCN1CC[NH2+]CC1)c1cccc2c1cccc2
InChI	1/C26H27N3O/c1-19-25(26(30)22-11-6-8-20-7-2-3-9-21(20)22)23-10-4-5-12-24(23)29(19)18-17-28-15-13-27-14-16-28/h2-12,27H,13-18H2,1H3/p+1/fC26H28N3O/h27H/q+1
InChI_3D	1S/C26H27N3O/c1-19-25(26(30)22-11-6-8-20-7-2-3-9-21(20)22)23-10-4-5-12-24(23)29(19)18-17-28-15-13-27-14-16-28/h2-12,27H,13-18H2,1H3/p+1
AuxInfo	1/1/N:24,1,2,3,4,5,6,9,7,8,10,11,20,21,22,23,26,25,18,12,13,15,14,17,16,19,28,29,27,30/E:(13,14)(15,16)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;s3;d5;s5;s4;d6s9;d7s12;d8;d10s13;s14;d11s14;d16;s15s16;;;s20;s21;s18;;s25;s17s18s25;s20s21;s22s23s26;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;s26;s26;s28;s28;/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;3.2602,5.8673,0;4.9101,5.3312,0;2.9496,4.9114,0;4.5995,4.3753,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;4.242,6.0819,0;3.6208,4.1701,0;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;2.7649,5.9359,0;3.2408,6.3669,0;5.2194,5.724,0;5.3511,5.0956,0;2.6425,4.5168,0;2.5079,5.1457,0;5.0946,4.3053,0;4.6161,3.8756,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.4783,2.1135,0;2.5273,2.4225,0;2.8363,3.3735,0;3.7873,3.0645,0;4.0538,6.5451,0;4.6665,6.346,0;
Duplicates	CHEMBL104902_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p7.sdf