CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104023_p7 (4145)

Formula C₂₄H₂₉N₂O₂

MW 377.51

InChIKey ZBHSHHLFIVULKY-LFTUXNSANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

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 3.61

logP 4.2818

PSA 35.67

MR 118.752

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.28876

PM7_Total_Energy_ev -4295.0752

PM7_Electronic_Energy_ev -38223.5599

PM7_Dipole_Debye 21.99891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.951

PM7_LUMO_Energy_ev -4.379

PM7_COSMO_Area_square_ang 399.51

PM7_COSMO_Volue_cubic_ang 485.52

PM7_Electron_Affinity_ev 4.379

PM7_Ionization_Energy_ev 10.951

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -7.665

PM7_Electronigativity_ev 7.665

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 8.939778606208156

OPENEYE_Name (2,6-dimethylphenyl)-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone

SMILES c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4c(cccc4C)C

Canonical_SMILES Cc1cccc(c1C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)C

InChI 1/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3/p+1/fC24H29N2O2/h25H/q+1

InChI_3D 1S/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3/p+1

AuxInfo 1/1/N:20,21,22,1,2,3,5,6,4,7,24,23,16,17,18,19,11,12,14,8,13,10,9,15,26,25,27,28/E:(1,2)(7,8)(13,14)(15,16)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s8;;s5d10;d6s10;d7s8;d9;s9s10;;;s16;s17;s11;s12;s14;;s23;s13s14s23;s16s17s24;d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.715,-4.7614,0;.868,-.4978,0;.4116,-3.8085,0;1.6976,-4.9733,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;2.0635,-3.2773,0;1.0809,-3.0654,0;2.3768,-4.2324,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;.7733,-2.1138,0;3.3544,-4.4432,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.3788,-5.1315,0;.8677,-.9978,0;-.0771,-3.7031,0;1.8493,-5.4498,0;.868,2.0138,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;1.2491,-1.9601,0;.2975,-2.2676,0;.6195,-1.6381,0;3.2489,-4.932,0;3.4598,-3.9545,0;3.8431,-4.5486,0;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;3.3573,4.952,0;

Duplicates CHEMBL104023_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.sdf

Formula	C₂₄H₂₉N₂O₂
MW	377.51
InChIKey	ZBHSHHLFIVULKY-LFTUXNSANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
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	3.61
logP	4.2818
PSA	35.67
MR	118.752
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.28876
PM7_Total_Energy_ev	-4295.0752
PM7_Electronic_Energy_ev	-38223.5599
PM7_Dipole_Debye	21.99891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.951
PM7_LUMO_Energy_ev	-4.379
PM7_COSMO_Area_square_ang	399.51
PM7_COSMO_Volue_cubic_ang	485.52
PM7_Electron_Affinity_ev	4.379
PM7_Ionization_Energy_ev	10.951
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-7.665
PM7_Electronigativity_ev	7.665
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	8.939778606208156
OPENEYE_Name	(2,6-dimethylphenyl)-[2-methyl-1-(2-morpholin-4-ium-4-ylethyl)indol-3-yl]methanone
SMILES	c1ccc2c(c1)c(c(n2CC[NH+]3CCOCC3)C)C(=O)c4c(cccc4C)C
Canonical_SMILES	Cc1cccc(c1C(=O)c1c(C)n(c2c1cccc2)CC[NH+]1CCOCC1)C
InChI	1/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3/p+1/fC24H29N2O2/h25H/q+1
InChI_3D	1S/C24H28N2O2/c1-17-7-6-8-18(2)22(17)24(27)23-19(3)26(21-10-5-4-9-20(21)23)12-11-25-13-15-28-16-14-25/h4-10H,11-16H2,1-3H3/p+1
AuxInfo	1/1/N:20,21,22,1,2,3,5,6,4,7,24,23,16,17,18,19,11,12,14,8,13,10,9,15,26,25,27,28/E:(1,2)(7,8)(13,14)(15,16)(17,18)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;s3;s2;d4;s8;;s5d10;d6s10;d7s8;d9;s9s10;;;s16;s17;s11;s12;s14;;s23;s13s14s23;s16s17s24;d15;s18s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s26;/rC:;0,1.0058,0;.715,-4.7614,0;.868,-.4978,0;.4116,-3.8085,0;1.6976,-4.9733,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;2.0635,-3.2773,0;1.0809,-3.0654,0;2.3768,-4.2324,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8138,5.8827,0;4.7346,4.4122,0;4.6657,6.4162,0;5.5866,4.9457,0;.7733,-2.1138,0;3.3544,-4.4432,0;4.2858,.5024,0;3.0028,2.268,0;3.3118,3.219,0;2.6938,1.3169,0;3.8526,4.8834,0;4.2126,-2.1848,0;5.5564,5.9504,0;-.4327,-.2506,0;-.4337,1.2545,0;.3788,-5.1315,0;.8677,-.9978,0;-.0771,-3.7031,0;1.8493,-5.4498,0;.868,2.0138,0;3.325,5.7773,0;3.6256,6.3459,0;5.0692,4.0406,0;4.4264,4.0185,0;4.3301,6.7867,0;4.9716,6.8117,0;6.076,5.0482,0;5.7734,4.4819,0;1.2491,-1.9601,0;.2975,-2.2676,0;.6195,-1.6381,0;3.2489,-4.932,0;3.4598,-3.9545,0;3.8431,-4.5486,0;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;3.3573,4.952,0;
Duplicates	CHEMBL104023_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104023_p7.sdf