CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104967_t1 (5157)

Formula C₃₁H₃₇ClN₄O₄

MW 565.11

InChIKey FSFXKMHUABHSHQ-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.77

logP 5.6511

PSA 94.81

MR 162.203

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.72645

PM7_Total_Energy_ev -6499.58668

PM7_Electronic_Energy_ev -73506.9882

PM7_Dipole_Debye 6.18276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.59

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 488.19

PM7_COSMO_Volue_cubic_ang 701.31

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 8.59

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.46

PM7_Electronigativity_ev 4.46

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.4081840193704602

OPENEYE_Name ethyl (2~{E},3~{S},4~{R},5~{R})-5-(~{tert}-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[2-(2-methylbenzimidazol-1-yl)ethoxymethylene]-4,5-dihydro-3~{H}-pyridine-3-carboxylate

SMILES c1ccc(c(c1)C2C(C(=NC(=COCCn3c4ccccc4nc3C)C2C(=O)OCC)C)C(=O)NC(C)(C)C)Cl

Canonical_SMILES CCOC(=O)[C@@H]1/C(=COCCn2c(C)nc3c2cccc3)/N=C([C@@H]([C@H]1c1ccccc1Cl)C(=O)NC(C)(C)C)C

InChI 1/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,18,26-28H,7,16-17H2,1-6H3,(H,35,37)/f/h35H

InChI_3D 1S/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,18,26-28H,7,16-17H2,1-6H3,(H,35,37)/b24-18+/t26-,27+,28+/m0/s1

AuxInfo 1/1/N:23,22,21,24,25,26,29,1,4,2,3,5,8,6,7,28,30,27,15,13,9,12,10,17,11,14,20,16,18,19,31,40,33,32,35,34,36,37,39,38/E:(4,5,6)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s14;;s16;s14;s16;s9s14s16;s13;s15;;;;;w17;;s23;s28;s24s25s26;s10d13;d15s17;s11s13s28;s18s31;d18;d19;s19s29;s27s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-.2045,8.8701,0;;0,1.0058,0;-.8233,8.0845,0;.7861,8.7328,0;.868,-.4979,0;.868,1.5137,0;-.4476,7.1521,0;1.1617,7.8005,0;1.736,-.0013,0;1.736,1.0058,0;.5467,7.0054,0;3.2858,.5022,0;3.8721,7.7739,0;4.5469,7.0288,0;2.5861,6.6092,0;3.2609,5.8642,0;3.2087,9.3933,0;1.5114,5.2281,0;2.8951,7.5603,0;4.2858,.5023,0;5.5238,7.2425,0;-.7074,3.7869,0;3.0623,12.035,0;2.516,10.7305,0;4.3667,11.4887,0;2.9518,4.9131,0;3.0029,2.2678,0;-.0933,4.5761,0;3.3119,3.2189,0;3.4414,11.1096,0;2.6938,-.3126,0;4.2447,6.0702,0;2.6938,1.3168,0;3.8205,10.1843,0;2.2177,9.5276,0;1.8878,4.3016,0;.5209,5.3653,0;3.621,4.1699,0;.9204,6.0778,0;-.3913,9.3339,0;-.4327,-.2506,0;-.4337,1.2545,0;-1.3182,8.1553,0;1.0937,9.127,0;.8677,-.9979,0;.868,2.0137,0;-.757,6.7593,0;4.2951,8.0405,0;2.1444,6.8435,0;2.8757,8.0599,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6306,6.754,0;5.417,7.7309,0;6.0122,7.3493,0;-1.102,4.094,0;-1.0145,3.3923,0;-.3128,3.4798,0;3.525,12.2245,0;2.5996,11.8454,0;2.8727,12.4976,0;2.3265,11.1932,0;2.7056,10.2678,0;2.0534,10.541,0;4.5563,11.026,0;4.1772,11.9514,0;4.8294,11.6783,0;2.4628,4.8092,0;3.4784,2.1133,0;2.5273,2.4224,0;.3013,4.2691,0;-.4879,4.8832,0;2.8364,3.3734,0;3.7874,3.0644,0;4.3159,10.1171,0;

Duplicates CHEMBL104967_t1;CHEMBL432393_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.sdf

Formula	C₃₁H₃₇ClN₄O₄
MW	565.11
InChIKey	FSFXKMHUABHSHQ-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.77
logP	5.6511
PSA	94.81
MR	162.203
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.72645
PM7_Total_Energy_ev	-6499.58668
PM7_Electronic_Energy_ev	-73506.9882
PM7_Dipole_Debye	6.18276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.59
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	488.19
PM7_COSMO_Volue_cubic_ang	701.31
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	8.59
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.46
PM7_Electronigativity_ev	4.46
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.4081840193704602
OPENEYE_Name	ethyl (2~{E},3~{S},4~{R},5~{R})-5-(~{tert}-butylcarbamoyl)-4-(2-chlorophenyl)-6-methyl-2-[2-(2-methylbenzimidazol-1-yl)ethoxymethylene]-4,5-dihydro-3~{H}-pyridine-3-carboxylate
SMILES	c1ccc(c(c1)C2C(C(=NC(=COCCn3c4ccccc4nc3C)C2C(=O)OCC)C)C(=O)NC(C)(C)C)Cl
Canonical_SMILES	CCOC(=O)[C@@H]1/C(=COCCn2c(C)nc3c2cccc3)/N=C([C@@H]([C@H]1c1ccccc1Cl)C(=O)NC(C)(C)C)C
InChI	1/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,18,26-28H,7,16-17H2,1-6H3,(H,35,37)/f/h35H
InChI_3D	1S/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,18,26-28H,7,16-17H2,1-6H3,(H,35,37)/b24-18+/t26-,27+,28+/m0/s1
AuxInfo	1/1/N:23,22,21,24,25,26,29,1,4,2,3,5,8,6,7,28,30,27,15,13,9,12,10,17,11,14,20,16,18,19,31,40,33,32,35,34,36,37,39,38/E:(4,5,6)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;;s14;;s16;s14;s16;s9s14s16;s13;s15;;;;;w17;;s23;s28;s24s25s26;s10d13;d15s17;s11s13s28;s18s31;d18;d19;s19s29;s27s30;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s16;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s28;s28;s29;s29;s30;s30;s35;/rC:-.2045,8.8701,0;;0,1.0058,0;-.8233,8.0845,0;.7861,8.7328,0;.868,-.4979,0;.868,1.5137,0;-.4476,7.1521,0;1.1617,7.8005,0;1.736,-.0013,0;1.736,1.0058,0;.5467,7.0054,0;3.2858,.5022,0;3.8721,7.7739,0;4.5469,7.0288,0;2.5861,6.6092,0;3.2609,5.8642,0;3.2087,9.3933,0;1.5114,5.2281,0;2.8951,7.5603,0;4.2858,.5023,0;5.5238,7.2425,0;-.7074,3.7869,0;3.0623,12.035,0;2.516,10.7305,0;4.3667,11.4887,0;2.9518,4.9131,0;3.0029,2.2678,0;-.0933,4.5761,0;3.3119,3.2189,0;3.4414,11.1096,0;2.6938,-.3126,0;4.2447,6.0702,0;2.6938,1.3168,0;3.8205,10.1843,0;2.2177,9.5276,0;1.8878,4.3016,0;.5209,5.3653,0;3.621,4.1699,0;.9204,6.0778,0;-.3913,9.3339,0;-.4327,-.2506,0;-.4337,1.2545,0;-1.3182,8.1553,0;1.0937,9.127,0;.8677,-.9979,0;.868,2.0137,0;-.757,6.7593,0;4.2951,8.0405,0;2.1444,6.8435,0;2.8757,8.0599,0;4.2858,1.0023,0;4.2858,.0023,0;4.7858,.5023,0;5.6306,6.754,0;5.417,7.7309,0;6.0122,7.3493,0;-1.102,4.094,0;-1.0145,3.3923,0;-.3128,3.4798,0;3.525,12.2245,0;2.5996,11.8454,0;2.8727,12.4976,0;2.3265,11.1932,0;2.7056,10.2678,0;2.0534,10.541,0;4.5563,11.026,0;4.1772,11.9514,0;4.8294,11.6783,0;2.4628,4.8092,0;3.4784,2.1133,0;2.5273,2.4224,0;.3013,4.2691,0;-.4879,4.8832,0;2.8364,3.3734,0;3.7874,3.0644,0;4.3159,10.1171,0;
Duplicates	CHEMBL104967_t1;CHEMBL432393_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104967_t1.sdf