CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197289_p7 (2540152)

Formula C₂₄H₂₆N₃O₃

MW 404.49

InChIKey LTZCWBQZDPHQAE-KCGPOAMCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.0808

PSA 79.27

MR 120.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.9978

PM7_Total_Energy_ev -4735.70871

PM7_Electronic_Energy_ev -39217.63742

PM7_Dipole_Debye 26.46365

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.598

PM7_LUMO_Energy_ev -4.401

PM7_COSMO_Area_square_ang 438.12

PM7_COSMO_Volue_cubic_ang 488.03

PM7_Electron_Affinity_ev 4.401

PM7_Ionization_Energy_ev 10.598

PM7_Energy_Gap_ev 6.197

PM7_Global_Hardness_ev 3.0985

PM7_Global_Softness_ev 0.32273680813296757

PM7_Chemical_Potential_ev -7.4995

PM7_Electronigativity_ev 7.4995

PM7_Back_Donation_Energy_ev -0.774625

PM7_Electrophilicity_ev 9.075762506051316

OPENEYE_Name 2-hydroxyethyl-[[4-[4-(6-methoxy-2-pyridyl)indoline-1-carbonyl]phenyl]methyl]ammonium

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4cccc(n4)OC

Canonical_SMILES OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1cccc(n1)OC

InChI 1/C24H25N3O3/c1-30-23-7-3-5-21(26-23)19-4-2-6-22-20(19)12-14-27(22)24(29)18-10-8-17(9-11-18)16-25-13-15-28/h2-11,25,28H,12-16H2,1H3/p+1/fC24H26N3O3/h25H/q+1

InChI_3D 1S/C24H25N3O3/c1-30-23-7-3-5-21(26-23)19-4-2-6-22-20(19)12-14-27(22)24(29)18-10-8-17(9-11-18)16-25-13-15-28/h2-11,25,28H,12-16H2,1H3/p+1

AuxInfo 1/1/N:21,1,2,3,9,8,10,6,7,4,5,19,23,20,24,22,14,12,11,13,16,15,17,18,27,25,26,29,28,30/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;s2;s3;s4d5;d11;s6d7;d8s13;s9s11;d10;s12;s13;s19;;s14;;s23;d16s17;s15s18s20;s22s23;d18;s24;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s27;/rC:0,1.0058,0;-.0054,-2.9974,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;-.0048,-1.9974,0;.8575,-3.5029,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;.8675,-1.4978,0;1.7298,-3.0034,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;3.4618,-3.0145,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;1.7392,-1.9983,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;2.5926,-3.5089,0;-.4337,1.2545,0;-.4392,-3.2459,0;-.4327,-.2506,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;-.4373,-1.7465,0;.855,-4.0029,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;3.2146,-2.5799,0;3.709,-3.4491,0;3.8964,-2.7673,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;

Duplicates CHEMBL5197289_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.sdf

Formula	C₂₄H₂₆N₃O₃
MW	404.49
InChIKey	LTZCWBQZDPHQAE-KCGPOAMCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.0808
PSA	79.27
MR	120.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.9978
PM7_Total_Energy_ev	-4735.70871
PM7_Electronic_Energy_ev	-39217.63742
PM7_Dipole_Debye	26.46365
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.598
PM7_LUMO_Energy_ev	-4.401
PM7_COSMO_Area_square_ang	438.12
PM7_COSMO_Volue_cubic_ang	488.03
PM7_Electron_Affinity_ev	4.401
PM7_Ionization_Energy_ev	10.598
PM7_Energy_Gap_ev	6.197
PM7_Global_Hardness_ev	3.0985
PM7_Global_Softness_ev	0.32273680813296757
PM7_Chemical_Potential_ev	-7.4995
PM7_Electronigativity_ev	7.4995
PM7_Back_Donation_Energy_ev	-0.774625
PM7_Electrophilicity_ev	9.075762506051316
OPENEYE_Name	2-hydroxyethyl-[[4-[4-(6-methoxy-2-pyridyl)indoline-1-carbonyl]phenyl]methyl]ammonium
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4cccc(n4)OC
Canonical_SMILES	OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1cccc(n1)OC
InChI	1/C24H25N3O3/c1-30-23-7-3-5-21(26-23)19-4-2-6-22-20(19)12-14-27(22)24(29)18-10-8-17(9-11-18)16-25-13-15-28/h2-11,25,28H,12-16H2,1H3/p+1/fC24H26N3O3/h25H/q+1
InChI_3D	1S/C24H25N3O3/c1-30-23-7-3-5-21(26-23)19-4-2-6-22-20(19)12-14-27(22)24(29)18-10-8-17(9-11-18)16-25-13-15-28/h2-11,25,28H,12-16H2,1H3/p+1
AuxInfo	1/1/N:21,1,2,3,9,8,10,6,7,4,5,19,23,20,24,22,14,12,11,13,16,15,17,18,27,25,26,29,28,30/E:(8,9)(10,11)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;s1;d2;s2;s3;s4d5;d11;s6d7;d8s13;s9s11;d10;s12;s13;s19;;s14;;s23;d16s17;s15s18s20;s22s23;d18;s24;s17s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s29;s27;/rC:0,1.0058,0;-.0054,-2.9974,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;-.0048,-1.9974,0;.8575,-3.5029,0;.868,-.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;.8675,-1.4978,0;1.7298,-3.0034,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;3.4618,-3.0145,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;1.7392,-1.9983,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;2.5926,-3.5089,0;-.4337,1.2545,0;-.4392,-3.2459,0;-.4327,-.2506,0;4.6857,3.9549,0;5.2264,1.4114,0;6.1571,4.2688,0;6.6983,1.7232,0;.868,2.0138,0;-.4373,-1.7465,0;.855,-4.0029,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;3.2146,-2.5799,0;3.709,-3.4491,0;3.8964,-2.7673,0;7.5552,3.7468,0;7.7631,2.7687,0;9.7194,3.1845,0;9.5115,4.1627,0;10.4896,4.3706,0;10.6976,3.3925,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;
Duplicates	CHEMBL5197289_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p7.sdf