CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185877_p7 (2527691)

Formula C₂₅H₂₅N₄O₂

MW 413.5

InChIKey IJMLFMAUDAXTDO-HBGFWUCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.5535

PSA 85.83

MR 126.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.58537

PM7_Total_Energy_ev -4735.74949

PM7_Electronic_Energy_ev -39482.03166

PM7_Dipole_Debye 27.8612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.387

PM7_LUMO_Energy_ev -4.386

PM7_COSMO_Area_square_ang 443.05

PM7_COSMO_Volue_cubic_ang 493.95

PM7_Electron_Affinity_ev 4.386

PM7_Ionization_Energy_ev 10.387

PM7_Energy_Gap_ev 6.001

PM7_Global_Hardness_ev 3.0005

PM7_Global_Softness_ev 0.3332777870354941

PM7_Chemical_Potential_ev -7.3865

PM7_Electronigativity_ev 7.3865

PM7_Back_Donation_Energy_ev -0.750125

PM7_Electrophilicity_ev 9.091881728045326

OPENEYE_Name 2-hydroxyethyl-[[4-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)indoline-1-carbonyl]phenyl]methyl]ammonium

SMILES c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4cc5cc[nH]c5nc4

Canonical_SMILES OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1cnc2c(c1)cc[nH]2

InChI 1/C25H24N4O2/c30-13-11-26-15-17-4-6-18(7-5-17)25(31)29-12-9-22-21(2-1-3-23(22)29)20-14-19-8-10-27-24(19)28-16-20/h1-8,10,14,16,26,30H,9,11-13,15H2,(H,27,28)/p+1/fC25H25N4O2/h26-27H/q+1

InChI_3D 1S/C25H24N4O2/c30-13-11-26-15-17-4-6-18(7-5-17)25(31)29-12-9-22-21(2-1-3-23(22)29)20-14-19-8-10-27-24(19)28-16-20/h1-8,10,14,16,26,30H,9,11-13,15H2,(H,27,28)/p+1

AuxInfo 1/1/N:1,2,7,5,6,3,4,8,21,11,24,22,25,9,23,10,17,15,12,14,13,16,18,19,20,29,27,26,28,31,30/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s8d9;s2;s9d10s13;s3d4;d13;s5d6;d7s16;s12;s15;s16;s21;s17;;s24;s10d19;s11s19;s18s20s22;s23s24;d20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s31;s29;/rC:0,1.0058,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;2.4762,-3.6807,0;1.7396,-1.9986,0;-.0053,-1.9977,0;2.0636,-4.5993,0;1.7303,-3.0042,0;.868,-.4978,0;.8675,-1.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;.8564,-3.5047,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;-.0059,-2.9984,0;1.0623,-4.4906,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;-.4337,1.2545,0;-.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;2.9657,-3.5785,0;2.1735,-1.75,0;-.4378,-1.7468,0;2.3121,-5.0332,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;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;.7265,-4.861,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;

Duplicates CHEMBL5185877_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.sdf

Formula	C₂₅H₂₅N₄O₂
MW	413.5
InChIKey	IJMLFMAUDAXTDO-HBGFWUCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.5535
PSA	85.83
MR	126.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.58537
PM7_Total_Energy_ev	-4735.74949
PM7_Electronic_Energy_ev	-39482.03166
PM7_Dipole_Debye	27.8612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.387
PM7_LUMO_Energy_ev	-4.386
PM7_COSMO_Area_square_ang	443.05
PM7_COSMO_Volue_cubic_ang	493.95
PM7_Electron_Affinity_ev	4.386
PM7_Ionization_Energy_ev	10.387
PM7_Energy_Gap_ev	6.001
PM7_Global_Hardness_ev	3.0005
PM7_Global_Softness_ev	0.3332777870354941
PM7_Chemical_Potential_ev	-7.3865
PM7_Electronigativity_ev	7.3865
PM7_Back_Donation_Energy_ev	-0.750125
PM7_Electrophilicity_ev	9.091881728045326
OPENEYE_Name	2-hydroxyethyl-[[4-[4-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)indoline-1-carbonyl]phenyl]methyl]ammonium
SMILES	c1cc(c2c(c1)N(CC2)C(=O)c3ccc(cc3)C[NH2+]CCO)c4cc5cc[nH]c5nc4
Canonical_SMILES	OCC[NH2+]Cc1ccc(cc1)C(=O)N1CCc2c1cccc2c1cnc2c(c1)cc[nH]2
InChI	1/C25H24N4O2/c30-13-11-26-15-17-4-6-18(7-5-17)25(31)29-12-9-22-21(2-1-3-23(22)29)20-14-19-8-10-27-24(19)28-16-20/h1-8,10,14,16,26,30H,9,11-13,15H2,(H,27,28)/p+1/fC25H25N4O2/h26-27H/q+1
InChI_3D	1S/C25H24N4O2/c30-13-11-26-15-17-4-6-18(7-5-17)25(31)29-12-9-22-21(2-1-3-23(22)29)20-14-19-8-10-27-24(19)28-16-20/h1-8,10,14,16,26,30H,9,11-13,15H2,(H,27,28)/p+1
AuxInfo	1/1/N:1,2,7,5,6,3,4,8,21,11,24,22,25,9,23,10,17,15,12,14,13,16,18,19,20,29,27,26,28,31,30/E:(4,5)(6,7)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;d8;s8d9;s2;s9d10s13;s3d4;d13;s5d6;d7s16;s12;s15;s16;s21;s17;;s24;s10d19;s11s19;s18s20s22;s23s24;d20;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s27;s29;s31;s29;/rC:0,1.0058,0;;5.0208,3.5838,0;5.3816,1.8867,0;6.004,3.7928,0;6.3648,2.0957,0;.868,1.5138,0;2.4762,-3.6807,0;1.7396,-1.9986,0;-.0053,-1.9977,0;2.0636,-4.5993,0;1.7303,-3.0042,0;.868,-.4978,0;.8675,-1.4978,0;4.7146,2.6318,0;1.736,-.0012,0;6.681,3.0498,0;1.736,1.0058,0;.8564,-3.5047,0;3.0028,2.268,0;2.6938,-.3125,0;3.2858,.5023,0;7.6592,3.2578,0;9.6155,3.6736,0;10.5936,3.8815,0;-.0059,-2.9984,0;1.0623,-4.4906,0;2.6938,1.3169,0;8.6373,3.4657,0;2.3337,3.0111,0;11.5717,4.0895,0;-.4337,1.2545,0;-.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;2.9657,-3.5785,0;2.1735,-1.75,0;-.4378,-1.7468,0;2.3121,-5.0332,0;3.1268,-.5625,0;2.4904,-.7693,0;3.6573,.8369,0;3.6574,.1677,0;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;.7265,-4.861,0;8.5333,3.9548,0;11.7262,4.565,0;8.7413,2.9766,0;
Duplicates	CHEMBL5185877_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185877_p7.sdf