CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193658 (2536175)

Formula C₂₆H₃₇N₇O₄

MW 511.62

InChIKey PHPMLPYNROGGQT-PYLRNDMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 76

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 2

XLogP3 0

XLogP 3.53

logP 5.1165

PSA 146.16

MR 142.591

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.68819

PM7_Total_Energy_ev -6177.98979

PM7_Electronic_Energy_ev -62747.9515

PM7_Dipole_Debye 8.08991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 503.46

PM7_COSMO_Volue_cubic_ang 643.21

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.7345

PM7_Electronigativity_ev 4.7345

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.693845721668069

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

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

Canonical_SMILES O=C(OC(C)(C)C)NCCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1C(C)(C)C)C

InChI 1/C26H37N7O4/c1-16-14-20(33(31-16)25(2,3)4)22(35)30-23-29-18-15-17(21(27)34)10-11-19(18)32(23)13-9-8-12-28-24(36)37-26(5,6)7/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,27,34)(H,28,36)(H,29,30,35)/f/h28,30H,27H2

InChI_3D 1S/C26H37N7O4/c1-16-14-20(33(31-16)25(2,3)4)22(35)30-23-29-18-15-17(21(27)34)10-11-19(18)32(23)13-9-8-12-28-24(36)37-26(5,6)7/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,27,34)(H,28,36)(H,29,30,35)

AuxInfo 1/1/N:14,15,16,17,18,19,20,22,21,1,2,24,23,4,3,9,5,6,7,8,11,12,10,13,25,26,31,33,27,32,28,29,30,34,35,36,37/E:(2,3,4)(5,6,7)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;;;s21;s21;s22;s15s16s17;s18s19s20;s6d10;d9;s7s10s23;s8s25s28;s11;s10s12;s13s24;d11;d12;d13;s13s26;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s31;s32;s33;/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;4.7857,.3625,0;5.2172,5.2741,0;8.8821,-.7269,0;6.5049,3.0756,0;7.7652,2.4339,0;5.8632,1.8154,0;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;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2857,1.2285,0;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;6.0294,2.921,0;6.9804,3.2302,0;6.3503,3.5511,0;7.9198,1.9584,0;7.6105,2.9094,0;8.2406,2.5885,0;6.0178,1.3399,0;5.7086,2.2909,0;5.3877,1.6607,0;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;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.9365,0;3.9045,5.4378,0;

Duplicates CHEMBL5193658

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.sdf

Formula	C₂₆H₃₇N₇O₄
MW	511.62
InChIKey	PHPMLPYNROGGQT-PYLRNDMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	76
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	2
XLogP3	0
XLogP	3.53
logP	5.1165
PSA	146.16
MR	142.591
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.68819
PM7_Total_Energy_ev	-6177.98979
PM7_Electronic_Energy_ev	-62747.9515
PM7_Dipole_Debye	8.08991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	503.46
PM7_COSMO_Volue_cubic_ang	643.21
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.7345
PM7_Electronigativity_ev	4.7345
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.693845721668069
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[2-[(2-~{tert}-butyl-5-methyl-pyrazole-3-carbonyl)amino]-5-carbamoyl-benzimidazol-1-yl]butyl]carbamate
SMILES	c1cc2c(cc1C(=O)N)nc(n2CCCCNC(=O)OC(C)(C)C)NC(=O)c3cc(nn3C(C)(C)C)C
Canonical_SMILES	O=C(OC(C)(C)C)NCCCCn1c(nc2c1ccc(c2)C(=O)N)NC(=O)c1cc(nn1C(C)(C)C)C
InChI	1/C26H37N7O4/c1-16-14-20(33(31-16)25(2,3)4)22(35)30-23-29-18-15-17(21(27)34)10-11-19(18)32(23)13-9-8-12-28-24(36)37-26(5,6)7/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,27,34)(H,28,36)(H,29,30,35)/f/h28,30H,27H2
InChI_3D	1S/C26H37N7O4/c1-16-14-20(33(31-16)25(2,3)4)22(35)30-23-29-18-15-17(21(27)34)10-11-19(18)32(23)13-9-8-12-28-24(36)37-26(5,6)7/h10-11,14-15H,8-9,12-13H2,1-7H3,(H2,27,34)(H,28,36)(H,29,30,35)
AuxInfo	1/1/N:14,15,16,17,18,19,20,22,21,1,2,24,23,4,3,9,5,6,7,8,11,12,10,13,25,26,31,33,27,32,28,29,30,34,35,36,37/E:(2,3,4)(5,6,7)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;s3;s2d6;d4;s4;;s5;s8;;s9;;;;;;;;s21;s21;s22;s15s16s17;s18s19s20;s6d10;d9;s7s10s23;s8s25s28;s11;s10s12;s13s24;d11;d12;d13;s13s26;s1;s2;s3;s4;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s31;s31;s32;s33;/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;4.7857,.3625,0;5.2172,5.2741,0;8.8821,-.7269,0;6.5049,3.0756,0;7.7652,2.4339,0;5.8632,1.8154,0;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;4.2858,-.5035,0;4.2391,5.0662,0;-1.732,-1.0082,0;4.2857,1.2285,0;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;6.0294,2.921,0;6.9804,3.2302,0;6.3503,3.5511,0;7.9198,1.9584,0;7.6105,2.9094,0;8.2406,2.5885,0;6.0178,1.3399,0;5.7086,2.2909,0;5.3877,1.6607,0;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;-.4306,-2.7564,0;-1.2966,-2.7576,0;4.5358,-.9365,0;3.9045,5.4378,0;
Duplicates	CHEMBL5193658
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193658.sdf