CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195810 (2538543)

Formula C₂₅H₃₅N₇O₄

MW 497.6

InChIKey CUMSUNXHURJHIP-SSRDRKBCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 73

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 4.9424

PSA 146.16

MR 137.901

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.71116

PM7_Total_Energy_ev -6028.02222

PM7_Electronic_Energy_ev -59986.43835

PM7_Dipole_Debye 8.19673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 481.72

PM7_COSMO_Volue_cubic_ang 629.51

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -4.766

PM7_Electronigativity_ev 4.766

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 2.7433280193236715

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-[(2-isopropyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate

SMILES c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3C(C)C)C

Canonical_SMILES O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2cc(nn2C(C)C)C)nc2c1ccc(c2)C(=O)N

InChI 1/C25H35N7O4/c1-15(2)32-20(13-16(3)30-32)22(34)29-23-28-18-14-17(21(26)33)9-10-19(18)31(23)12-8-7-11-27-24(35)36-25(4,5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2

InChI_3D 1S/C25H35N7O4/c1-15(2)32-20(13-16(3)30-32)22(34)29-23-28-18-14-17(21(26)33)9-10-19(18)31(23)12-8-7-11-27-24(35)36-25(4,5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)

AuxInfo 1/1/N:15,16,14,17,18,19,21,20,1,2,23,22,4,3,24,9,5,6,7,8,11,12,10,13,25,30,32,26,31,27,28,29,33,34,35,36/E:(1,2)(4,5,6)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;;s20;s20;s21;s15s16;s17s18s19;s6d10;d9;s7s10s22;s8s24s27;s11;s10s12;s13s23;d11;d12;d13;s13s25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s32;/rC:;.868,.5079,0;.868,-1.5037,0;7.1235,-.4483,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.5357,.3626,0;8.074,-.1379,0;3.2858,-.5036,0;-.8653,-1.507,0;5.5357,.3626,0;5.2172,5.2741,0;8.8821,-.7269,0;6.5049,3.0756,0;7.7652,2.4339,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.8142,2.1246,0;6.5044,6.433,0;2.6938,-1.3184,0;8.0786,.8625,0;2.6938,.311,0;7.1234,1.1736,0;-.8639,-2.507,0;5.0358,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;5.0357,1.2286,0;5.8863,4.5309,0;5.5263,6.2252,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.9691,-.9238,0;9.1766,-.3229,0;8.5876,-1.131,0;9.2862,-1.0215,0;6.9804,3.2302,0;6.0294,2.921,0;6.3503,3.5511,0;7.9198,1.9584,0;7.6105,2.9094,0;8.2406,2.5885,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;6.3387,1.97,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;5.2858,-.9365,0;3.9045,5.4378,0;

Duplicates CHEMBL5195810

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.sdf

Formula	C₂₅H₃₅N₇O₄
MW	497.6
InChIKey	CUMSUNXHURJHIP-SSRDRKBCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	73
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	4.9424
PSA	146.16
MR	137.901
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.71116
PM7_Total_Energy_ev	-6028.02222
PM7_Electronic_Energy_ev	-59986.43835
PM7_Dipole_Debye	8.19673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	481.72
PM7_COSMO_Volue_cubic_ang	629.51
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-4.766
PM7_Electronigativity_ev	4.766
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	2.7433280193236715
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[5-carbamoyl-2-[(2-isopropyl-5-methyl-pyrazole-3-carbonyl)amino]benzimidazol-1-yl]butyl]carbamate
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3C(C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)NCCCCn1c(NC(=O)c2cc(nn2C(C)C)C)nc2c1ccc(c2)C(=O)N
InChI	1/C25H35N7O4/c1-15(2)32-20(13-16(3)30-32)22(34)29-23-28-18-14-17(21(26)33)9-10-19(18)31(23)12-8-7-11-27-24(35)36-25(4,5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)/f/h27,29H,26H2
InChI_3D	1S/C25H35N7O4/c1-15(2)32-20(13-16(3)30-32)22(34)29-23-28-18-14-17(21(26)33)9-10-19(18)31(23)12-8-7-11-27-24(35)36-25(4,5)6/h9-10,13-15H,7-8,11-12H2,1-6H3,(H2,26,33)(H,27,35)(H,28,29,34)
AuxInfo	1/1/N:15,16,14,17,18,19,21,20,1,2,23,22,4,3,24,9,5,6,7,8,11,12,10,13,25,30,32,26,31,27,28,29,33,34,35,36/E:(1,2)(4,5,6)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;;s20;s20;s21;s15s16;s17s18s19;s6d10;d9;s7s10s22;s8s24s27;s11;s10s12;s13s23;d11;d12;d13;s13s25;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s30;s30;s31;s32;/rC:;.868,.5079,0;.868,-1.5037,0;7.1235,-.4483,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;6.5357,.3626,0;8.074,-.1379,0;3.2858,-.5036,0;-.8653,-1.507,0;5.5357,.3626,0;5.2172,5.2741,0;8.8821,-.7269,0;6.5049,3.0756,0;7.7652,2.4339,0;7.4826,6.6409,0;6.7123,5.4549,0;6.2965,7.4112,0;3.3119,2.2131,0;3.621,3.1641,0;3.0029,1.262,0;3.93,4.1152,0;6.8142,2.1246,0;6.5044,6.433,0;2.6938,-1.3184,0;8.0786,.8625,0;2.6938,.311,0;7.1234,1.1736,0;-.8639,-2.507,0;5.0358,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;5.0357,1.2286,0;5.8863,4.5309,0;5.5263,6.2252,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;6.9691,-.9238,0;9.1766,-.3229,0;8.5876,-1.131,0;9.2862,-1.0215,0;6.9804,3.2302,0;6.0294,2.921,0;6.3503,3.5511,0;7.9198,1.9584,0;7.6105,2.9094,0;8.2406,2.5885,0;7.3786,7.13,0;7.5865,6.1518,0;7.9716,6.7448,0;7.2014,5.5588,0;6.2232,5.3509,0;6.8162,4.9658,0;5.8075,7.3072,0;6.7856,7.5151,0;6.1926,7.9003,0;2.8364,2.3676,0;3.7874,2.0586,0;3.1454,3.3187,0;4.0965,3.0096,0;3.4784,1.1075,0;2.5273,1.4166,0;3.4545,4.2697,0;4.4055,3.9607,0;6.3387,1.97,0;-.4306,-2.7564,0;-1.2966,-2.7576,0;5.2858,-.9365,0;3.9045,5.4378,0;
Duplicates	CHEMBL5195810
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195810.sdf