CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104902_p0 (5091)

Formula C₂₆H₂₇N₃O

MW 397.52

InChIKey ZNJWCXLYJFVBLK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.94

logP 4.5058

PSA 37.27

MR 130.995

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.0077

PM7_Total_Energy_ev -4410.51154

PM7_Electronic_Energy_ev -39512.5653

PM7_Dipole_Debye 4.46153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.578

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 418.46

PM7_COSMO_Volue_cubic_ang 496.56

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.578

PM7_Energy_Gap_ev 7.819

PM7_Global_Hardness_ev 3.9095

PM7_Global_Softness_ev 0.2557871850620284

PM7_Chemical_Potential_ev -4.6685

PM7_Electronigativity_ev 4.6685

PM7_Back_Donation_Energy_ev -0.977375

PM7_Electrophilicity_ev 2.787427068678859

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

SMILES c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CCNCC5

Canonical_SMILES O=C(c1c(C)n(c2c1cccc2)CCN1CCNCC1)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

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

AuxInfo 1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.9132,5.3406,0;3.2633,5.8767,0;4.6026,4.3847,0;2.9527,4.9208,0;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;5.2203,5.7352,0;5.3549,5.1063,0;2.7682,5.9467,0;3.2467,6.3764,0;5.0979,4.3161,0;4.622,3.8851,0;2.6433,4.528,0;2.5117,5.1564,0;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;4.3965,6.5574,0;

Duplicates CHEMBL104902_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.sdf

Formula	C₂₆H₂₇N₃O
MW	397.52
InChIKey	ZNJWCXLYJFVBLK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.94
logP	4.5058
PSA	37.27
MR	130.995
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.0077
PM7_Total_Energy_ev	-4410.51154
PM7_Electronic_Energy_ev	-39512.5653
PM7_Dipole_Debye	4.46153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.578
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	418.46
PM7_COSMO_Volue_cubic_ang	496.56
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.578
PM7_Energy_Gap_ev	7.819
PM7_Global_Hardness_ev	3.9095
PM7_Global_Softness_ev	0.2557871850620284
PM7_Chemical_Potential_ev	-4.6685
PM7_Electronigativity_ev	4.6685
PM7_Back_Donation_Energy_ev	-0.977375
PM7_Electrophilicity_ev	2.787427068678859
OPENEYE_Name	[2-methyl-1-(2-piperazin-1-ylethyl)indol-3-yl]-(1-naphthyl)methanone
SMILES	c1ccc2c(c1)cccc2C(=O)c3c4ccccc4n(c3C)CCN5CCNCC5
Canonical_SMILES	O=C(c1c(C)n(c2c1cccc2)CCN1CCNCC1)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
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
AuxInfo	1/0/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)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.9132,5.3406,0;3.2633,5.8767,0;4.6026,4.3847,0;2.9527,4.9208,0;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;5.2203,5.7352,0;5.3549,5.1063,0;2.7682,5.9467,0;3.2467,6.3764,0;5.0979,4.3161,0;4.622,3.8851,0;2.6433,4.528,0;2.5117,5.1564,0;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;4.3965,6.5574,0;
Duplicates	CHEMBL104902_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104902_p0.sdf