CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191345 (2533660)

Formula C₂₅H₃₄N₄O₃

MW 438.57

InChIKey CNJSDBOFFPQBAC-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.8285

PSA 96.25

MR 123.485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.15971

PM7_Total_Energy_ev -5160.26344

PM7_Electronic_Energy_ev -47538.17065

PM7_Dipole_Debye 3.1949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -0.756

PM7_COSMO_Area_square_ang 460.38

PM7_COSMO_Volue_cubic_ang 537.02

PM7_Electron_Affinity_ev 0.756

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.372

PM7_Global_Hardness_ev 4.186

PM7_Global_Softness_ev 0.23889154323936931

PM7_Chemical_Potential_ev -4.942

PM7_Electronigativity_ev 4.942

PM7_Back_Donation_Energy_ev -1.0465

PM7_Electrophilicity_ev 2.9172675585284282

OPENEYE_Name ~{N}-(2-adamantyl)-1-[7-(hydroxyamino)-7-oxo-heptyl]benzimidazole-2-carboxamide

SMILES c1ccc2c(c1)nc(n2CCCCCCC(=O)NO)C(=O)NC3C4CC5CC(C4)CC3C5

Canonical_SMILES ONC(=O)CCCCCCn1c(nc2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)26-24(29)25(31)27-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,27,31)(H,28,30)/f/h27-28H

InChI_3D 1S/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)26-24(29)25(31)27-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,27,31)(H,28,30)/t16-,17+,18-,19+,23-

AuxInfo 1/1/N:22,23,21,1,2,24,3,4,20,25,10,11,12,13,14,15,16,17,18,5,6,9,19,7,8,26,28,29,27,31,30,32/E:(12,13,14,15)(16,17)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s10s11s12;s10s13s14;s11s13;s12s14;s17s18;s9;s20;s21;s22;s23;s24;s5d7;s6s7s25;s8s19;s9;d8;d9;s29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s32;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;4.8572,7.9741,0;9.0789,3.5691,0;8.6416,1.5566,0;7.43,2.9134,0;8.0748,1.9878,0;6.9685,3.2624,0;8.5172,2.6192,0;7.9876,2.984,0;7.583,1.0966,0;6.4004,2.4275,0;6.5357,1.3684,0;4.5481,7.0231,0;4.2391,6.072,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7857,1.3683,0;4.188,8.7173,0;4.7858,-.3637,0;5.8353,8.182,0;4.4971,9.6683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.5697,3.4738,0;9.0041,4.0635,0;8.7951,1.0808,0;9.1301,1.6629,0;7.6926,3.3389,0;7.0968,3.2861,0;8.412,1.6186,0;8.5326,2.1888,0;7.1525,3.7273,0;6.5267,3.4965,0;9.0064,2.5155,0;7.9313,3.4808,0;7.6219,.5981,0;5.9142,2.544,0;6.4724,.8724,0;5.0236,6.8685,0;4.0726,7.1776,0;4.7146,5.9175,0;3.7635,6.2266,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5357,1.8013,0;3.699,8.6133,0;4.1625,10.0399,0;

Duplicates CHEMBL5191345

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.sdf

Formula	C₂₅H₃₄N₄O₃
MW	438.57
InChIKey	CNJSDBOFFPQBAC-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.8285
PSA	96.25
MR	123.485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.15971
PM7_Total_Energy_ev	-5160.26344
PM7_Electronic_Energy_ev	-47538.17065
PM7_Dipole_Debye	3.1949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-0.756
PM7_COSMO_Area_square_ang	460.38
PM7_COSMO_Volue_cubic_ang	537.02
PM7_Electron_Affinity_ev	0.756
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.372
PM7_Global_Hardness_ev	4.186
PM7_Global_Softness_ev	0.23889154323936931
PM7_Chemical_Potential_ev	-4.942
PM7_Electronigativity_ev	4.942
PM7_Back_Donation_Energy_ev	-1.0465
PM7_Electrophilicity_ev	2.9172675585284282
OPENEYE_Name	~{N}-(2-adamantyl)-1-[7-(hydroxyamino)-7-oxo-heptyl]benzimidazole-2-carboxamide
SMILES	c1ccc2c(c1)nc(n2CCCCCCC(=O)NO)C(=O)NC3C4CC5CC(C4)CC3C5
Canonical_SMILES	ONC(=O)CCCCCCn1c(nc2c1cccc2)C(=O)N[C@@H]1[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)26-24(29)25(31)27-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,27,31)(H,28,30)/f/h27-28H
InChI_3D	1S/C25H34N4O3/c30-22(28-32)9-3-1-2-6-10-29-21-8-5-4-7-20(21)26-24(29)25(31)27-23-18-12-16-11-17(14-18)15-19(23)13-16/h4-5,7-8,16-19,23,32H,1-3,6,9-15H2,(H,27,31)(H,28,30)/t16-,17+,18-,19+,23-
AuxInfo	1/1/N:22,23,21,1,2,24,3,4,20,25,10,11,12,13,14,15,16,17,18,5,6,9,19,7,8,26,28,29,27,31,30,32/E:(12,13,14,15)(16,17)(18,19)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;;;;;s10s11s12;s10s13s14;s11s13;s12s14;s17s18;s9;s20;s21;s22;s23;s24;s5d7;s6s7s25;s8s19;s9;d8;d9;s29;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s28;s29;s32;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;4.2858,.5023,0;4.8572,7.9741,0;9.0789,3.5691,0;8.6416,1.5566,0;7.43,2.9134,0;8.0748,1.9878,0;6.9685,3.2624,0;8.5172,2.6192,0;7.9876,2.984,0;7.583,1.0966,0;6.4004,2.4275,0;6.5357,1.3684,0;4.5481,7.0231,0;4.2391,6.072,0;3.93,5.121,0;3.621,4.1699,0;3.3119,3.2189,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7857,1.3683,0;4.188,8.7173,0;4.7858,-.3637,0;5.8353,8.182,0;4.4971,9.6683,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;9.5697,3.4738,0;9.0041,4.0635,0;8.7951,1.0808,0;9.1301,1.6629,0;7.6926,3.3389,0;7.0968,3.2861,0;8.412,1.6186,0;8.5326,2.1888,0;7.1525,3.7273,0;6.5267,3.4965,0;9.0064,2.5155,0;7.9313,3.4808,0;7.6219,.5981,0;5.9142,2.544,0;6.4724,.8724,0;5.0236,6.8685,0;4.0726,7.1776,0;4.7146,5.9175,0;3.7635,6.2266,0;4.4055,4.9665,0;3.4545,5.2755,0;4.0965,4.0154,0;3.1454,4.3245,0;3.7874,3.0644,0;2.8364,3.3734,0;3.4784,2.1133,0;2.5273,2.4224,0;4.5357,1.8013,0;3.699,8.6133,0;4.1625,10.0399,0;
Duplicates	CHEMBL5191345
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191345.sdf