CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191534 (2533872)

Formula C₂₄H₂₉N₃O

MW 375.51

InChIKey VQKOBHKJGNBNKY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.09

logP 4.8614

PSA 30.29

MR 118.134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.51617

PM7_Total_Energy_ev -4192.45415

PM7_Electronic_Energy_ev -38113.15486

PM7_Dipole_Debye 5.10559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.334

PM7_LUMO_Energy_ev 0.059

PM7_COSMO_Area_square_ang 401.85

PM7_COSMO_Volue_cubic_ang 479.05

PM7_Electron_Affinity_ev -0.059

PM7_Ionization_Energy_ev 8.334

PM7_Energy_Gap_ev 8.393

PM7_Global_Hardness_ev 4.1965

PM7_Global_Softness_ev 0.23829381627546764

PM7_Chemical_Potential_ev -4.1375

PM7_Electronigativity_ev 4.1375

PM7_Back_Donation_Energy_ev -1.049125

PM7_Electrophilicity_ev 2.0396647503872276

OPENEYE_Name 8-(1-benzyl-5-ethyl-benzimidazol-2-yl)-1-oxa-8-azaspiro[4.5]decane

SMILES c1ccc(cc1)Cn2c3ccc(cc3nc2N4CCC5(CCCO5)CC4)CC

Canonical_SMILES CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCC2(CC1)CCCO2

InChI 1/C24H29N3O/c1-2-19-9-10-22-21(17-19)25-23(27(22)18-20-7-4-3-5-8-20)26-14-12-24(13-15-26)11-6-16-28-24/h3-5,7-10,17H,2,6,11-16,18H2,1H3

InChI_3D 1S/C24H29N3O/c1-2-19-9-10-22-21(17-19)25-23(27(22)18-20-7-4-3-5-8-20)26-14-12-24(13-15-26)11-6-16-28-24/h3-5,7-10,17H,2,6,11-16,18H2,1H3

AuxInfo 1/0/N:22,23,1,2,3,14,4,5,6,7,15,16,17,18,19,20,8,24,10,9,11,12,13,21,25,27,26,28/E:(4,5)(7,8)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s14;;;s16;s17;s14;s15s16s17;;s10s22;s9;s11d13;s12s13s24;s13s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;/rC:-.3588,4.6281,0;.3135,3.8878,0;-1.3373,4.4218,0;.0041,2.9314,0;-1.6467,3.4654,0;-4.2865,.4978,0;-3.4192,1.0069,0;-3.4165,-1.0047,0;-.9775,2.7153,0;-4.2851,-.508,0;-2.5491,-.507,0;-2.5505,.5001,0;-1,-.0014,0;3.57,.5074,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.0197,-.0049,0;-6.0144,-1.5127,0;-5.1498,-1.0104,0;-1.2853,1.7639,0;-1.5909,-.817,0;-1.5931,.8124,0;;2.617,-.8182,0;-.2049,5.1039,0;.8023,3.9931,0;-1.6718,4.7934,0;.3403,2.5612,0;-2.1359,3.3622,0;-4.7205,.746,0;-3.4198,1.5069,0;-3.4161,-1.5047,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;-5.7632,-1.9451,0;-6.4468,-1.7639,0;-6.2656,-1.0804,0;-4.8986,-1.4427,0;-5.401,-.578,0;-.8096,1.61,0;-1.761,1.9178,0;

Duplicates CHEMBL5191534

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.sdf

Formula	C₂₄H₂₉N₃O
MW	375.51
InChIKey	VQKOBHKJGNBNKY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.09
logP	4.8614
PSA	30.29
MR	118.134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.51617
PM7_Total_Energy_ev	-4192.45415
PM7_Electronic_Energy_ev	-38113.15486
PM7_Dipole_Debye	5.10559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.334
PM7_LUMO_Energy_ev	0.059
PM7_COSMO_Area_square_ang	401.85
PM7_COSMO_Volue_cubic_ang	479.05
PM7_Electron_Affinity_ev	-0.059
PM7_Ionization_Energy_ev	8.334
PM7_Energy_Gap_ev	8.393
PM7_Global_Hardness_ev	4.1965
PM7_Global_Softness_ev	0.23829381627546764
PM7_Chemical_Potential_ev	-4.1375
PM7_Electronigativity_ev	4.1375
PM7_Back_Donation_Energy_ev	-1.049125
PM7_Electrophilicity_ev	2.0396647503872276
OPENEYE_Name	8-(1-benzyl-5-ethyl-benzimidazol-2-yl)-1-oxa-8-azaspiro[4.5]decane
SMILES	c1ccc(cc1)Cn2c3ccc(cc3nc2N4CCC5(CCCO5)CC4)CC
Canonical_SMILES	CCc1ccc2c(c1)nc(n2Cc1ccccc1)N1CCC2(CC1)CCCO2
InChI	1/C24H29N3O/c1-2-19-9-10-22-21(17-19)25-23(27(22)18-20-7-4-3-5-8-20)26-14-12-24(13-15-26)11-6-16-28-24/h3-5,7-10,17H,2,6,11-16,18H2,1H3
InChI_3D	1S/C24H29N3O/c1-2-19-9-10-22-21(17-19)25-23(27(22)18-20-7-4-3-5-8-20)26-14-12-24(13-15-26)11-6-16-28-24/h3-5,7-10,17H,2,6,11-16,18H2,1H3
AuxInfo	1/0/N:22,23,1,2,3,14,4,5,6,7,15,16,17,18,19,20,8,24,10,9,11,12,13,21,25,27,26,28/E:(4,5)(7,8)(12,13)(14,15)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8;s8;s7d11;;;s14;;;s16;s17;s14;s15s16s17;;s10s22;s9;s11d13;s12s13s24;s13s18s19;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s24;s24;/rC:-.3588,4.6281,0;.3135,3.8878,0;-1.3373,4.4218,0;.0041,2.9314,0;-1.6467,3.4654,0;-4.2865,.4978,0;-3.4192,1.0069,0;-3.4165,-1.0047,0;-.9775,2.7153,0;-4.2851,-.508,0;-2.5491,-.507,0;-2.5505,.5001,0;-1,-.0014,0;3.57,.5074,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;.5073,-.869,0;.5073,.8746,0;3.575,-.5016,0;2.0197,-.0049,0;-6.0144,-1.5127,0;-5.1498,-1.0104,0;-1.2853,1.7639,0;-1.5909,-.817,0;-1.5931,.8124,0;;2.617,-.8182,0;-.2049,5.1039,0;.8023,3.9931,0;-1.6718,4.7934,0;.3403,2.5612,0;-2.1359,3.3622,0;-4.7205,.746,0;-3.4198,1.5069,0;-3.4161,-1.5047,0;3.6715,.997,0;4.0675,.4576,0;2.1746,1.0622,0;2.8099,1.2722,0;1.9857,-1.0412,0;1.4288,-1.3613,0;1.4301,1.3671,0;1.9866,1.0444,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.072,-.4469,0;3.6814,-.9901,0;-5.7632,-1.9451,0;-6.4468,-1.7639,0;-6.2656,-1.0804,0;-4.8986,-1.4427,0;-5.401,-.578,0;-.8096,1.61,0;-1.761,1.9178,0;
Duplicates	CHEMBL5191534
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191534.sdf