CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187411_p7 (2529320)

Formula C₂₇H₃₀FN₄O₃

MW 477.56

InChIKey HAJATNVPKUEJBO-REVRIGIENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 3.5055

PSA 87.66

MR 139.56

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.82611

PM7_Total_Energy_ev -5810.84759

PM7_Electronic_Energy_ev -50142.44273

PM7_Dipole_Debye 28.63798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev -3.37

PM7_COSMO_Area_square_ang 498.83

PM7_COSMO_Volue_cubic_ang 570.86

PM7_Electron_Affinity_ev 3.37

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -6.841

PM7_Electronigativity_ev 6.841

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 6.74146946125036

OPENEYE_Name diethyl-[2-[[5-[(~{Z})-[5-(2-fluoro-6-methoxy-phenyl)-2-oxo-indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carbonyl]amino]ethyl]ammonium

SMILES c1cc(c(c(c1)F)c2ccc3c(c2)C(=Cc4cc(c[nH]4)C(=O)NCC[NH+](CC)CC)C(=O)N3)OC

Canonical_SMILES CC[NH+](CCNC(=O)c1c[nH]c(c1)/C=C/1C(=O)Nc2c1cc(cc2)c1c(F)cccc1OC)CC

InChI 1/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/p+1/fC27H30FN4O3/h29,31-32H/q+1

InChI_3D 1S/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/p+1/b21-15-

AuxInfo 1/1/N:21,22,23,24,25,1,5,4,2,3,26,27,7,6,19,8,9,12,16,11,17,15,13,14,10,20,18,35,30,28,29,31,33,32,34/E:(1,2)(4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2d6;s9;s6;s7d8;s3d11;s4d10;d5s10;d7;s11;s17;s16w17;s12;;;;s21;s22;;s26;s8s16;s13s18;s20s26;s24s25s27;d18;d20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:-2.6048,-1.4986,0;0,1.0058,0;.868,1.5138,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;.868,-.4978,0;2.7761,-3.6974,0;1.1628,-3.5304,0;;-.8653,-.5013,0;1.736,-.0012,0;1.909,-4.1985,0;1.736,1.0058,0;-1.7351,.0027,0;-.8609,-1.5064,0;2.5653,-2.72,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;1.806,-5.1932,0;2.5736,-8.7914,0;.3783,-10.5748,0;-2.601,1.5027,0;1.5789,-8.6884,0;.4813,-9.5801,0;.7902,-6.596,0;.6872,-7.5907,0;1.5708,-2.6124,0;2.6938,1.3169,0;.8931,-5.6014,0;.5842,-8.5854,0;4.2858,.5024,0;2.616,-5.7797,0;-1.735,1.0027,0;.0044,-2.0077,0;-3.0386,-1.7473,0;-.4337,1.2545,0;.868,2.0138,0;-3.0331,-.2479,0;-1.7373,-2.5025,0;.8677,-.9978,0;3.2333,-3.9,0;.6739,-3.6352,0;3.7236,-2.0809,0;2.6251,-8.294,0;2.5221,-9.2887,0;3.0709,-8.8428,0;.8756,-10.6263,0;-.119,-10.5233,0;.3268,-11.0721,0;-2.851,1.0697,0;-2.351,1.9357,0;-3.034,1.7527,0;1.5274,-9.1857,0;1.6304,-8.191,0;-.0161,-9.5286,0;.9786,-9.6316,0;1.2875,-6.6475,0;.2928,-6.5446,0;1.1845,-7.6422,0;.1899,-7.5392,0;1.3213,-2.179,0;2.8483,1.7924,0;.4882,-5.3081,0;.0869,-8.5339,0;

Duplicates CHEMBL5187411_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.sdf

Formula	C₂₇H₃₀FN₄O₃
MW	477.56
InChIKey	HAJATNVPKUEJBO-REVRIGIENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	3.5055
PSA	87.66
MR	139.56
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.82611
PM7_Total_Energy_ev	-5810.84759
PM7_Electronic_Energy_ev	-50142.44273
PM7_Dipole_Debye	28.63798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	-3.37
PM7_COSMO_Area_square_ang	498.83
PM7_COSMO_Volue_cubic_ang	570.86
PM7_Electron_Affinity_ev	3.37
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-6.841
PM7_Electronigativity_ev	6.841
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	6.74146946125036
OPENEYE_Name	diethyl-[2-[[5-[(~{Z})-[5-(2-fluoro-6-methoxy-phenyl)-2-oxo-indolin-3-ylidene]methyl]-1~{H}-pyrrole-3-carbonyl]amino]ethyl]ammonium
SMILES	c1cc(c(c(c1)F)c2ccc3c(c2)C(=Cc4cc(c[nH]4)C(=O)NCC[NH+](CC)CC)C(=O)N3)OC
Canonical_SMILES	CC[NH+](CCNC(=O)c1c[nH]c(c1)/C=C/1C(=O)Nc2c1cc(cc2)c1c(F)cccc1OC)CC
InChI	1/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/p+1/fC27H30FN4O3/h29,31-32H/q+1
InChI_3D	1S/C27H29FN4O3/c1-4-32(5-2)12-11-29-26(33)18-13-19(30-16-18)15-21-20-14-17(9-10-23(20)31-27(21)34)25-22(28)7-6-8-24(25)35-3/h6-10,13-16,30H,4-5,11-12H2,1-3H3,(H,29,33)(H,31,34)/p+1/b21-15-
AuxInfo	1/1/N:21,22,23,24,25,1,5,4,2,3,26,27,7,6,19,8,9,12,16,11,17,15,13,14,10,20,18,35,30,28,29,31,33,32,34/E:(1,2)(4,5)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;;;s2d6;s9;s6;s7d8;s3d11;s4d10;d5s10;d7;s11;s17;s16w17;s12;;;;s21;s22;;s26;s8s16;s13s18;s20s26;s24s25s27;d18;d20;s14s23;s15;s1;s2;s3;s4;s5;s6;s7;s8;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;/rC:-2.6048,-1.4986,0;0,1.0058,0;.868,1.5138,0;-2.6004,-.4986,0;-1.7351,-2.0025,0;.868,-.4978,0;2.7761,-3.6974,0;1.1628,-3.5304,0;;-.8653,-.5013,0;1.736,-.0012,0;1.909,-4.1985,0;1.736,1.0058,0;-1.7351,.0027,0;-.8609,-1.5064,0;2.5653,-2.72,0;2.6938,-.3125,0;3.2858,.5023,0;3.2345,-1.9769,0;1.806,-5.1932,0;2.5736,-8.7914,0;.3783,-10.5748,0;-2.601,1.5027,0;1.5789,-8.6884,0;.4813,-9.5801,0;.7902,-6.596,0;.6872,-7.5907,0;1.5708,-2.6124,0;2.6938,1.3169,0;.8931,-5.6014,0;.5842,-8.5854,0;4.2858,.5024,0;2.616,-5.7797,0;-1.735,1.0027,0;.0044,-2.0077,0;-3.0386,-1.7473,0;-.4337,1.2545,0;.868,2.0138,0;-3.0331,-.2479,0;-1.7373,-2.5025,0;.8677,-.9978,0;3.2333,-3.9,0;.6739,-3.6352,0;3.7236,-2.0809,0;2.6251,-8.294,0;2.5221,-9.2887,0;3.0709,-8.8428,0;.8756,-10.6263,0;-.119,-10.5233,0;.3268,-11.0721,0;-2.851,1.0697,0;-2.351,1.9357,0;-3.034,1.7527,0;1.5274,-9.1857,0;1.6304,-8.191,0;-.0161,-9.5286,0;.9786,-9.6316,0;1.2875,-6.6475,0;.2928,-6.5446,0;1.1845,-7.6422,0;.1899,-7.5392,0;1.3213,-2.179,0;2.8483,1.7924,0;.4882,-5.3081,0;.0869,-8.5339,0;
Duplicates	CHEMBL5187411_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187411_p7.sdf