CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189647 (103828)

Formula C₃₀H₂₇BrN₄O₃

MW 571.47

InChIKey FJAOGFGHTPYADT-NSJMMFDCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.59

logP 7.53278

PSA 89.17

MR 150.658

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.89694

PM7_Total_Energy_ev -5900.69946

PM7_Electronic_Energy_ev -55969.41885

PM7_Dipole_Debye 12.38946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 513.78

PM7_COSMO_Volue_cubic_ang 620.49

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.322

PM7_Global_Hardness_ev 4.161

PM7_Global_Softness_ev 0.2403268445085316

PM7_Chemical_Potential_ev -5.093

PM7_Electronigativity_ev 5.093

PM7_Back_Donation_Energy_ev -1.04025

PM7_Electrophilicity_ev 3.1168768324921894

OPENEYE_Name 2-(6-bromo-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide

SMILES C(#N)c1ccc(cc1)NC(=O)c2ccc3c(c2)nc(n3C(C4CCCCC4)C)c5cc6c(cc5Br)OCO6

Canonical_SMILES N#Cc1ccc(cc1)NC(=O)c1ccc2c(c1)nc(n2[C@H](C1CCCCC1)C)c1cc2OCOc2cc1Br

InChI 1/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/f/h33H

InChI_3D 1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1

AuxInfo 1/1/N:29,22,23,24,25,26,2,3,4,6,7,5,9,8,10,1,27,30,11,28,13,16,12,19,14,15,17,18,20,21,38,31,34,32,33,35,36,37/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;;s1s2d3;d8;s4d9;s9;s5d14;s6d7;s8;s10d17;d10s12;s12;s13;;s22;s22;s23;s24;;s25s26;;s28s29;t1;s14d20;s15s20s30;s16s21;d21;s17s27;s18s27;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s34;/rC:-4.3342,-4.5171,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;;.868,.5079,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;4.7861,.3689,0;.868,-1.5037,0;5.7869,-1.3761,0;-3.4689,-4.0159,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;5.7917,.3602,0;6.2927,-.5134,0;4.7862,-1.376,0;3.2858,-.5036,0;-.8653,-1.507,0;5.2507,3.9883,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;7.3866,.6944,0;3.5437,2.9264,0;2.0518,1.5711,0;3.0029,1.262,0;-5.1995,-5.0183,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.4678,1.1065,0;7.2785,-.3069,0;4.285,-2.2413,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-.4337,.2487,0;.868,1.0079,0;-2.6055,-2.012,0;-1.3011,-4.264,0;4.5373,.8026,0;.8677,-2.0037,0;6.0354,-1.8099,0;5.4067,4.4634,0;5.7458,3.9182,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6795,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;7.5424,1.1695,0;7.8754,.5891,0;3.0488,2.9979,0;1.8973,1.0956,0;1.5763,1.7256,0;2.2063,2.0466,0;3.4784,1.1075,0;-.4306,-2.7564,0;

Duplicates ChEBI189647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.sdf

Formula	C₃₀H₂₇BrN₄O₃
MW	571.47
InChIKey	FJAOGFGHTPYADT-NSJMMFDCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.59
logP	7.53278
PSA	89.17
MR	150.658
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.89694
PM7_Total_Energy_ev	-5900.69946
PM7_Electronic_Energy_ev	-55969.41885
PM7_Dipole_Debye	12.38946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	513.78
PM7_COSMO_Volue_cubic_ang	620.49
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.322
PM7_Global_Hardness_ev	4.161
PM7_Global_Softness_ev	0.2403268445085316
PM7_Chemical_Potential_ev	-5.093
PM7_Electronigativity_ev	5.093
PM7_Back_Donation_Energy_ev	-1.04025
PM7_Electrophilicity_ev	3.1168768324921894
OPENEYE_Name	2-(6-bromo-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide
SMILES	C(#N)c1ccc(cc1)NC(=O)c2ccc3c(c2)nc(n3C(C4CCCCC4)C)c5cc6c(cc5Br)OCO6
Canonical_SMILES	N#Cc1ccc(cc1)NC(=O)c1ccc2c(c1)nc(n2[C@H](C1CCCCC1)C)c1cc2OCOc2cc1Br
InChI	1/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/f/h33H
InChI_3D	1S/C30H27BrN4O3/c1-18(20-5-3-2-4-6-20)35-26-12-9-21(30(36)33-22-10-7-19(16-32)8-11-22)13-25(26)34-29(35)23-14-27-28(15-24(23)31)38-17-37-27/h7-15,18,20H,2-6,17H2,1H3,(H,33,36)/t18-/m0/s1
AuxInfo	1/1/N:29,22,23,24,25,26,2,3,4,6,7,5,9,8,10,1,27,30,11,28,13,16,12,19,14,15,17,18,20,21,38,31,34,32,33,35,36,37/E:(3,4)(5,6)(7,8)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOBrHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d2;s3;;;;s1s2d3;d8;s4d9;s9;s5d14;s6d7;s8;s10d17;d10s12;s12;s13;;s22;s22;s23;s24;;s25s26;;s28s29;t1;s14d20;s15s20s30;s16s21;d21;s17s27;s18s27;s19;s2;s3;s4;s5;s6;s7;s8;s9;s10;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s34;/rC:-4.3342,-4.5171,0;-3.4732,-3.0158,0;-2.6036,-4.5172,0;;.868,.5079,0;-2.6034,-2.512,0;-1.7338,-4.0134,0;4.7861,.3689,0;.868,-1.5037,0;5.7869,-1.3761,0;-3.4689,-4.0159,0;4.2858,-.5035,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;-1.7292,-3.0082,0;5.7917,.3602,0;6.2927,-.5134,0;4.7862,-1.376,0;3.2858,-.5036,0;-.8653,-1.507,0;5.2507,3.9883,0;5.2865,2.9889,0;4.3701,4.4621,0;4.433,2.458,0;3.5165,3.9312,0;7.3866,.6944,0;3.5437,2.9264,0;2.0518,1.5711,0;3.0029,1.262,0;-5.1995,-5.0183,0;2.6938,-1.3184,0;2.6938,.311,0;-.8639,-2.507,0;-1.732,-1.0082,0;6.4678,1.1065,0;7.2785,-.3069,0;4.285,-2.2413,0;-3.9069,-2.7671,0;-2.6036,-5.0172,0;-.4337,.2487,0;.868,1.0079,0;-2.6055,-2.012,0;-1.3011,-4.264,0;4.5373,.8026,0;.8677,-2.0037,0;6.0354,-1.8099,0;5.4067,4.4634,0;5.7458,3.9182,0;5.7756,3.0928,0;5.4734,2.5251,0;4.0366,4.8347,0;4.6795,4.8549,0;4.7676,2.0864,0;4.1259,2.0634,0;3.0269,3.8301,0;3.3311,4.3955,0;7.5424,1.1695,0;7.8754,.5891,0;3.0488,2.9979,0;1.8973,1.0956,0;1.5763,1.7256,0;2.2063,2.0466,0;3.4784,1.1075,0;-.4306,-2.7564,0;
Duplicates	ChEBI189647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189647.sdf