CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197289_p0 (2540151)

Formula C₂₄H₂₅N₃O₃

MW 403.48

InChIKey LTZCWBQZDPHQAE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 3.4979

PSA 74.69

MR 119.611

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.412

PM7_Total_Energy_ev -4728.82111

PM7_Electronic_Energy_ev -38924.56324

PM7_Dipole_Debye 3.99631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.626

PM7_LUMO_Energy_ev -0.588

PM7_COSMO_Area_square_ang 435.12

PM7_COSMO_Volue_cubic_ang 486.43

PM7_Electron_Affinity_ev 0.588

PM7_Ionization_Energy_ev 8.626

PM7_Energy_Gap_ev 8.038

PM7_Global_Hardness_ev 4.019

PM7_Global_Softness_ev 0.24881811395869619

PM7_Chemical_Potential_ev -4.607

PM7_Electronigativity_ev 4.607

PM7_Back_Donation_Energy_ev -1.00475

PM7_Electrophilicity_ev 2.6405136849962676

OPENEYE_Name [4-[(2-hydroxyethylamino)methyl]phenyl]-[4-(6-methoxy-2-pyridyl)indolin-1-yl]methanone

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4cccc(n4)OC

Canonical_SMILES OCCNCc1ccc(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

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

AuxInfo 1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.9463,4.4167,0;9.2553,5.3678,0;1.7392,-1.9983,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;9.5643,6.3189,0;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;9.4218,4.2622,0;8.4708,4.5712,0;8.7798,5.5223,0;9.7309,5.2133,0;8.9719,3.0941,0;9.2298,6.6904,0;

Duplicates CHEMBL5197289_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.sdf

Formula	C₂₄H₂₅N₃O₃
MW	403.48
InChIKey	LTZCWBQZDPHQAE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	3.4979
PSA	74.69
MR	119.611
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.412
PM7_Total_Energy_ev	-4728.82111
PM7_Electronic_Energy_ev	-38924.56324
PM7_Dipole_Debye	3.99631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.626
PM7_LUMO_Energy_ev	-0.588
PM7_COSMO_Area_square_ang	435.12
PM7_COSMO_Volue_cubic_ang	486.43
PM7_Electron_Affinity_ev	0.588
PM7_Ionization_Energy_ev	8.626
PM7_Energy_Gap_ev	8.038
PM7_Global_Hardness_ev	4.019
PM7_Global_Softness_ev	0.24881811395869619
PM7_Chemical_Potential_ev	-4.607
PM7_Electronigativity_ev	4.607
PM7_Back_Donation_Energy_ev	-1.00475
PM7_Electrophilicity_ev	2.6405136849962676
OPENEYE_Name	[4-[(2-hydroxyethylamino)methyl]phenyl]-[4-(6-methoxy-2-pyridyl)indolin-1-yl]methanone
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)CNCCO)c4cccc(n4)OC
Canonical_SMILES	OCCNCc1ccc(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
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
AuxInfo	1/0/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)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;8.9463,4.4167,0;9.2553,5.3678,0;1.7392,-1.9983,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;9.5643,6.3189,0;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;9.4218,4.2622,0;8.4708,4.5712,0;8.7798,5.5223,0;9.7309,5.2133,0;8.9719,3.0941,0;9.2298,6.6904,0;
Duplicates	CHEMBL5197289_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197289_p0.sdf