CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183737 (98516)

Formula C₂₇H₂₁N₃O₂

MW 419.48

InChIKey VYZJEVKKFJYGLC-LKHHGCNMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.91

logP 6.1342

PSA 67.01

MR 126.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.56314

PM7_Total_Energy_ev -4747.29154

PM7_Electronic_Energy_ev -40223.03088

PM7_Dipole_Debye 4.04903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.18

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 438.41

PM7_COSMO_Volue_cubic_ang 494.39

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.18

PM7_Energy_Gap_ev 7.305

PM7_Global_Hardness_ev 3.6525

PM7_Global_Softness_ev 0.2737850787132101

PM7_Chemical_Potential_ev -4.5275

PM7_Electronigativity_ev 4.5275

PM7_Back_Donation_Energy_ev -0.913125

PM7_Electrophilicity_ev 2.806058350444901

OPENEYE_Name 2-(1~{H}-benzimidazol-2-yl)-~{N}-(4-benzyloxyphenyl)benzamide

SMILES c1ccc(cc1)COc2ccc(cc2)NC(=O)c3ccccc3c4nc5ccccc5[nH]4

Canonical_SMILES O=C(c1ccccc1c1nc2c([nH]1)cccc2)Nc1ccc(cc1)OCc1ccccc1

InChI 1/C27H21N3O2/c31-27(28-20-14-16-21(17-15-20)32-18-19-8-2-1-3-9-19)23-11-5-4-10-22(23)26-29-24-12-6-7-13-25(24)30-26/h1-17H,18H2,(H,28,31)(H,29,30)/f/h28-29H

InChI_3D 1S/C27H21N3O2/c31-27(28-20-14-16-21(17-15-20)32-18-19-8-2-1-3-9-19)23-11-5-4-10-22(23)26-29-24-12-6-7-13-25(24)30-26/h1-17H,18H2,(H,28,31)(H,29,30)

AuxInfo 1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,14,15,16,17,27,20,23,24,18,19,21,22,25,26,30,28,29,31,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(24,25)(29,30)/F:1,4,5,2,3,7,6,10,11,8,9,13,12,14,15,16,17,27,20,23,24,18,19,22,21,25,26,30,29,28,31,32/E:(2,3)(8,9)(14,15)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;;;d14;s15;d8;d9s18;d10s11;d12;d13s21;s14d15;s16d17;s18;s19;s20;s21d25;s22s25;s23s26;d26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s29;s30;/rC:4.812,-9.0479,0;5.7858,1.3744,0;6.2909,.5113,0;3.8119,-9.0538,0;5.3119,-8.1818,0;;0,1.0058,0;4.7858,1.3743,0;5.791,-.3607,0;3.3067,-8.1848,0;4.8067,-7.3128,0;.868,-.4979,0;.868,1.5137,0;4.7988,-3.8323,0;3.2936,-2.9693,0;4.2988,-4.7044,0;2.7937,-3.8414,0;4.2858,.5023,0;4.7859,-.3697,0;3.8015,-7.3099,0;1.736,-.0013,0;1.736,1.0058,0;4.2937,-2.9692,0;3.2937,-4.7133,0;3.2858,.5022,0;4.2885,-1.2372,0;3.2989,-6.4454,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7911,-2.1017,0;3.2885,-1.2402,0;2.7963,-5.5808,0;5.0633,-9.4802,0;6.0345,1.8082,0;6.7909,.5135,0;3.5639,-9.4879,0;5.8119,-8.181,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5351,1.8069,0;6.0435,-.7922,0;2.8067,-8.1878,0;5.0566,-6.8798,0;.8677,-.9979,0;.868,2.0137,0;5.2988,-3.8301,0;3.043,-2.5367,0;4.5514,-5.1359,0;2.2937,-3.8414,0;2.8667,-6.6967,0;3.7312,-6.1941,0;2.8483,1.7923,0;5.2911,-2.1002,0;

Duplicates ChEBI183737

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.sdf

Formula	C₂₇H₂₁N₃O₂
MW	419.48
InChIKey	VYZJEVKKFJYGLC-LKHHGCNMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.91
logP	6.1342
PSA	67.01
MR	126.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.56314
PM7_Total_Energy_ev	-4747.29154
PM7_Electronic_Energy_ev	-40223.03088
PM7_Dipole_Debye	4.04903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.18
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	438.41
PM7_COSMO_Volue_cubic_ang	494.39
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.18
PM7_Energy_Gap_ev	7.305
PM7_Global_Hardness_ev	3.6525
PM7_Global_Softness_ev	0.2737850787132101
PM7_Chemical_Potential_ev	-4.5275
PM7_Electronigativity_ev	4.5275
PM7_Back_Donation_Energy_ev	-0.913125
PM7_Electrophilicity_ev	2.806058350444901
OPENEYE_Name	2-(1~{H}-benzimidazol-2-yl)-~{N}-(4-benzyloxyphenyl)benzamide
SMILES	c1ccc(cc1)COc2ccc(cc2)NC(=O)c3ccccc3c4nc5ccccc5[nH]4
Canonical_SMILES	O=C(c1ccccc1c1nc2c([nH]1)cccc2)Nc1ccc(cc1)OCc1ccccc1
InChI	1/C27H21N3O2/c31-27(28-20-14-16-21(17-15-20)32-18-19-8-2-1-3-9-19)23-11-5-4-10-22(23)26-29-24-12-6-7-13-25(24)30-26/h1-17H,18H2,(H,28,31)(H,29,30)/f/h28-29H
InChI_3D	1S/C27H21N3O2/c31-27(28-20-14-16-21(17-15-20)32-18-19-8-2-1-3-9-19)23-11-5-4-10-22(23)26-29-24-12-6-7-13-25(24)30-26/h1-17H,18H2,(H,28,31)(H,29,30)
AuxInfo	1/1/N:1,4,5,2,3,6,7,10,11,8,9,12,13,14,15,16,17,27,20,23,24,18,19,21,22,25,26,30,28,29,31,32/E:(2,3)(6,7)(8,9)(12,13)(14,15)(16,17)(24,25)(29,30)/F:1,4,5,2,3,7,6,10,11,8,9,13,12,14,15,16,17,27,20,23,24,18,19,22,21,25,26,30,29,28,31,32/E:(2,3)(8,9)(14,15)(16,17)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;d6;s2;s3;s4;d5;s6;s7;;;d14;s15;d8;d9s18;d10s11;d12;d13s21;s14d15;s16d17;s18;s19;s20;s21d25;s22s25;s23s26;d26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s29;s30;/rC:4.812,-9.0479,0;5.7858,1.3744,0;6.2909,.5113,0;3.8119,-9.0538,0;5.3119,-8.1818,0;;0,1.0058,0;4.7858,1.3743,0;5.791,-.3607,0;3.3067,-8.1848,0;4.8067,-7.3128,0;.868,-.4979,0;.868,1.5137,0;4.7988,-3.8323,0;3.2936,-2.9693,0;4.2988,-4.7044,0;2.7937,-3.8414,0;4.2858,.5023,0;4.7859,-.3697,0;3.8015,-7.3099,0;1.736,-.0013,0;1.736,1.0058,0;4.2937,-2.9692,0;3.2937,-4.7133,0;3.2858,.5022,0;4.2885,-1.2372,0;3.2989,-6.4454,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7911,-2.1017,0;3.2885,-1.2402,0;2.7963,-5.5808,0;5.0633,-9.4802,0;6.0345,1.8082,0;6.7909,.5135,0;3.5639,-9.4879,0;5.8119,-8.181,0;-.4327,-.2506,0;-.4337,1.2545,0;4.5351,1.8069,0;6.0435,-.7922,0;2.8067,-8.1878,0;5.0566,-6.8798,0;.8677,-.9979,0;.868,2.0137,0;5.2988,-3.8301,0;3.043,-2.5367,0;4.5514,-5.1359,0;2.2937,-3.8414,0;2.8667,-6.6967,0;3.7312,-6.1941,0;2.8483,1.7923,0;5.2911,-2.1002,0;
Duplicates	ChEBI183737
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183737.sdf