CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197578 (2540459)

Formula C₂₈H₂₉N₇O₇S

MW 607.64

InChIKey CNPCRUAYPJDJGN-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 14

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.25

logP 4.3812

PSA 189.3

MR 155.887

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.99536

PM7_Total_Energy_ev -7372.20676

PM7_Electronic_Energy_ev -76761.83114

PM7_Dipole_Debye 14.63513

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -1.557

PM7_COSMO_Area_square_ang 511.73

PM7_COSMO_Volue_cubic_ang 697.17

PM7_Electron_Affinity_ev 1.557

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 6.996

PM7_Global_Hardness_ev 3.498

PM7_Global_Softness_ev 0.2858776443682104

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.8745

PM7_Electrophilicity_ev 3.6525192967409947

OPENEYE_Name ~{N}-[2-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]ethyl]-5-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]-2-methoxy-benzamide

SMILES c1cc(cc2c1ccn2Cc3ccc(c(c3)C(=O)NCCNc4ccc(c5c4non5)S(=O)(=O)N(C)C)OC)C(=O)NO

Canonical_SMILES ONC(=O)c1ccc2c(c1)n(cc2)Cc1ccc(c(c1)C(=O)NCCNc1ccc(c2c1non2)S(=O)(=O)N(C)C)OC

InChI 1/C28H29N7O7S/c1-34(2)43(39,40)24-9-7-21(25-26(24)33-42-32-25)29-11-12-30-28(37)20-14-17(4-8-23(20)41-3)16-35-13-10-18-5-6-19(15-22(18)35)27(36)31-38/h4-10,13-15,29,38H,11-12,16H2,1-3H3,(H,30,37)(H,31,36)/f/h30-31H

InChI_3D 1S/C28H29N7O7S/c1-34(2)43(39,40)24-9-7-21(25-26(24)33-42-32-25)29-11-12-30-28(37)20-14-17(4-8-23(20)41-3)16-35-13-10-18-5-6-19(15-22(18)35)27(36)31-38/h4-10,13-15,29,38H,11-12,16H2,1-3H3,(H,30,37)(H,31,36)

AuxInfo 1/1/N:23,24,25,3,1,2,4,5,6,7,27,28,10,8,9,26,14,11,12,13,18,17,19,20,15,16,21,22,32,33,34,29,30,35,31,36,37,41,38,39,42,40,43/E:(1,2)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s1s7;s2d9;s8;s3d8;;s15;s9d11;d4s15;s5d13;d6s16;s12;s13;;;;s14;;s27;d15;d16;s10s17s26;s18s27;s22s28;s21;s23s24;d21;d22;;;s29s30;s34;s19s25;s20s35d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s41;/rC:.868,-.4978,0;;4.2906,3.4241,0;-.719,7.6665,0;4.6012,4.3801,0;-1.7022,7.4544,0;2.6938,-.3125,0;2.6405,3.9602,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.9511,4.9162,0;3.3118,3.219,0;-1.085,9.3635,0;-2.0695,9.1512,0;1.736,1.0058,0;-.4055,8.622,0;3.933,5.131,0;-2.3719,8.198,0;-.8675,1.5032,0;2.2798,5.6574,0;-4.9985,8.516,0;-4.6324,6.8231,0;5.2202,6.29,0;3.0028,2.268,0;1.2433,8.0917,0;1.9146,7.3505,0;-.9829,10.3653,0;-2.5757,10.0218,0;2.6938,1.3169,0;.572,8.8328,0;2.586,6.6094,0;-1.732,1.0007,0;-4.3267,7.7753,0;-.8705,2.5032,0;1.3023,5.4466,0;-3.5607,8.964,0;-3.138,7.0092,0;-1.904,10.7723,0;-2.5995,1.4981,0;4.242,6.0821,0;-3.3493,7.9866,0;.8677,-.9978,0;-.4327,-.2506,0;4.6246,3.0521,0;-.3845,7.2949,0;5.0906,4.4826,0;-1.856,6.9787,0;2.8483,-.788,0;2.1516,3.8556,0;.868,2.0138,0;3.7858,.5023,0;-4.6281,8.8519,0;-5.3689,8.1802,0;-5.3344,8.8864,0;-5.1085,6.9759,0;-4.1563,6.6703,0;-4.7852,6.347,0;5.1162,6.7791,0;5.3241,5.8009,0;5.7093,6.394,0;2.5273,2.4225,0;3.4783,2.1135,0;1.6139,8.4274,0;.8727,7.756,0;1.5441,7.0149,0;2.2852,7.6862,0;.7251,9.3088,0;3.0747,6.7148,0;-1.7306,.5007,0;-3.0318,1.2468,0;

Duplicates CHEMBL5197578

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.sdf

Formula	C₂₈H₂₉N₇O₇S
MW	607.64
InChIKey	CNPCRUAYPJDJGN-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	14
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.25
logP	4.3812
PSA	189.3
MR	155.887
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.99536
PM7_Total_Energy_ev	-7372.20676
PM7_Electronic_Energy_ev	-76761.83114
PM7_Dipole_Debye	14.63513
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-1.557
PM7_COSMO_Area_square_ang	511.73
PM7_COSMO_Volue_cubic_ang	697.17
PM7_Electron_Affinity_ev	1.557
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	6.996
PM7_Global_Hardness_ev	3.498
PM7_Global_Softness_ev	0.2858776443682104
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.8745
PM7_Electrophilicity_ev	3.6525192967409947
OPENEYE_Name	~{N}-[2-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]ethyl]-5-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]-2-methoxy-benzamide
SMILES	c1cc(cc2c1ccn2Cc3ccc(c(c3)C(=O)NCCNc4ccc(c5c4non5)S(=O)(=O)N(C)C)OC)C(=O)NO
Canonical_SMILES	ONC(=O)c1ccc2c(c1)n(cc2)Cc1ccc(c(c1)C(=O)NCCNc1ccc(c2c1non2)S(=O)(=O)N(C)C)OC
InChI	1/C28H29N7O7S/c1-34(2)43(39,40)24-9-7-21(25-26(24)33-42-32-25)29-11-12-30-28(37)20-14-17(4-8-23(20)41-3)16-35-13-10-18-5-6-19(15-22(18)35)27(36)31-38/h4-10,13-15,29,38H,11-12,16H2,1-3H3,(H,30,37)(H,31,36)/f/h30-31H
InChI_3D	1S/C28H29N7O7S/c1-34(2)43(39,40)24-9-7-21(25-26(24)33-42-32-25)29-11-12-30-28(37)20-14-17(4-8-23(20)41-3)16-35-13-10-18-5-6-19(15-22(18)35)27(36)31-38/h4-10,13-15,29,38H,11-12,16H2,1-3H3,(H,30,37)(H,31,36)
AuxInfo	1/1/N:23,24,25,3,1,2,4,5,6,7,27,28,10,8,9,26,14,11,12,13,18,17,19,20,15,16,21,22,32,33,34,29,30,35,31,36,37,41,38,39,42,40,43/E:(1,2)(39,40)/F:m/E:m/CRV:43.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;d7;s1s7;s2d9;s8;s3d8;;s15;s9d11;d4s15;s5d13;d6s16;s12;s13;;;;s14;;s27;d15;d16;s10s17s26;s18s27;s22s28;s21;s23s24;d21;d22;;;s29s30;s34;s19s25;s20s35d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;s34;s41;/rC:.868,-.4978,0;;4.2906,3.4241,0;-.719,7.6665,0;4.6012,4.3801,0;-1.7022,7.4544,0;2.6938,-.3125,0;2.6405,3.9602,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;2.9511,4.9162,0;3.3118,3.219,0;-1.085,9.3635,0;-2.0695,9.1512,0;1.736,1.0058,0;-.4055,8.622,0;3.933,5.131,0;-2.3719,8.198,0;-.8675,1.5032,0;2.2798,5.6574,0;-4.9985,8.516,0;-4.6324,6.8231,0;5.2202,6.29,0;3.0028,2.268,0;1.2433,8.0917,0;1.9146,7.3505,0;-.9829,10.3653,0;-2.5757,10.0218,0;2.6938,1.3169,0;.572,8.8328,0;2.586,6.6094,0;-1.732,1.0007,0;-4.3267,7.7753,0;-.8705,2.5032,0;1.3023,5.4466,0;-3.5607,8.964,0;-3.138,7.0092,0;-1.904,10.7723,0;-2.5995,1.4981,0;4.242,6.0821,0;-3.3493,7.9866,0;.8677,-.9978,0;-.4327,-.2506,0;4.6246,3.0521,0;-.3845,7.2949,0;5.0906,4.4826,0;-1.856,6.9787,0;2.8483,-.788,0;2.1516,3.8556,0;.868,2.0138,0;3.7858,.5023,0;-4.6281,8.8519,0;-5.3689,8.1802,0;-5.3344,8.8864,0;-5.1085,6.9759,0;-4.1563,6.6703,0;-4.7852,6.347,0;5.1162,6.7791,0;5.3241,5.8009,0;5.7093,6.394,0;2.5273,2.4225,0;3.4783,2.1135,0;1.6139,8.4274,0;.8727,7.756,0;1.5441,7.0149,0;2.2852,7.6862,0;.7251,9.3088,0;3.0747,6.7148,0;-1.7306,.5007,0;-3.0318,1.2468,0;
Duplicates	CHEMBL5197578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197578.sdf