CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190806 (2533066)

Formula C₂₄H₂₅N₃O₂

MW 387.48

InChIKey FHIKBVGBGMGWSZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 3.6986

PSA 56.41

MR 120.77

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.5633

PM7_Total_Energy_ev -4434.39394

PM7_Electronic_Energy_ev -38632.71308

PM7_Dipole_Debye 7.20089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 395.21

PM7_COSMO_Volue_cubic_ang 476.58

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 8.31

PM7_Global_Hardness_ev 4.155

PM7_Global_Softness_ev 0.24067388688327315

PM7_Chemical_Potential_ev -4.49

PM7_Electronigativity_ev 4.49

PM7_Back_Donation_Energy_ev -1.03875

PM7_Electrophilicity_ev 2.426004813477738

OPENEYE_Name 2-benzyl-8-(1~{H}-indole-6-carbonyl)-2,8-diazaspiro[4.5]decan-1-one

SMILES c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(=O)c4ccc5cc[nH]c5c4

Canonical_SMILES O=C1N(CCC21CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)Cc1ccccc1

InChI 1/C24H25N3O2/c28-22(20-7-6-19-8-12-25-21(19)16-20)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2

InChI_3D 1S/C24H25N3O2/c28-22(20-7-6-19-8-12-25-21(19)16-20)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,18,19,17,10,21,22,20,9,24,13,11,12,14,16,15,23,25,27,26,29,28/E:(2,3)(4,5)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;;s12;;;;s17;s18;s19;s15s17s18s19;s13;s10s14;s15s20s24;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.8743,3.2491,0;-1.3729,2.3832,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.547,4.0041,0;-2.8828,1.5085,0;-4.4677,3.5959,0;-2.8743,3.2546,0;-1.8771,1.5129,0;5.1989,-1.6691,0;-3.3792,2.3833,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;-4.3639,2.5943,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-1.6234,3.6816,0;-.8729,2.3831,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.4422,4.493,0;-3.1335,1.0759,0;-4.9003,3.8466,0;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;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;-4.736,2.2603,0;

Duplicates CHEMBL5190806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.sdf

Formula	C₂₄H₂₅N₃O₂
MW	387.48
InChIKey	FHIKBVGBGMGWSZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	3.6986
PSA	56.41
MR	120.77
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.5633
PM7_Total_Energy_ev	-4434.39394
PM7_Electronic_Energy_ev	-38632.71308
PM7_Dipole_Debye	7.20089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	395.21
PM7_COSMO_Volue_cubic_ang	476.58
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	8.31
PM7_Global_Hardness_ev	4.155
PM7_Global_Softness_ev	0.24067388688327315
PM7_Chemical_Potential_ev	-4.49
PM7_Electronigativity_ev	4.49
PM7_Back_Donation_Energy_ev	-1.03875
PM7_Electrophilicity_ev	2.426004813477738
OPENEYE_Name	2-benzyl-8-(1~{H}-indole-6-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
SMILES	c1ccc(cc1)CN2C(=O)C3(CC2)CCN(CC3)C(=O)c4ccc5cc[nH]c5c4
Canonical_SMILES	O=C1N(CCC21CCN(CC2)C(=O)c1ccc2c(c1)[nH]cc2)Cc1ccccc1
InChI	1/C24H25N3O2/c28-22(20-7-6-19-8-12-25-21(19)16-20)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2
InChI_3D	1S/C24H25N3O2/c28-22(20-7-6-19-8-12-25-21(19)16-20)26-13-9-24(10-14-26)11-15-27(23(24)29)17-18-4-2-1-3-5-18/h1-8,12,16,25H,9-11,13-15,17H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,18,19,17,10,21,22,20,9,24,13,11,12,14,16,15,23,25,27,26,29,28/E:(2,3)(4,5)(9,10)(13,14)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;d8;s4s8;s5d9;d6s7;s9d11;;s12;;;;s17;s18;s19;s15s17s18s19;s13;s10s14;s15s20s24;s16s21s22;d15;d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s25;/rC:6.8312,-2.8426,0;5.9209,-3.2566,0;6.9337,-1.8479,0;-1.8743,3.2491,0;-1.3729,2.3832,0;5.1047,-2.6698,0;6.1175,-1.2611,0;-3.547,4.0041,0;-2.8828,1.5085,0;-4.4677,3.5959,0;-2.8743,3.2546,0;-1.8771,1.5129,0;5.1989,-1.6691,0;-3.3792,2.3833,0;2.617,-.8182,0;-1,-.0014,0;2.6088,.8144,0;1.5163,-.869,0;1.5163,.8746,0;3.57,.5074,0;.5073,-.869,0;.5073,.8746,0;2.0197,-.0049,0;4.3869,-1.0853,0;-4.3639,2.5943,0;3.575,-.5016,0;;2.3128,-1.7708,0;-1.4988,-.8681,0;7.2372,-3.1345,0;5.8718,-3.7542,0;7.3897,-1.6429,0;-1.6234,3.6816,0;-.8729,2.3831,0;4.6496,-2.8768,0;6.1687,-.7637,0;-3.4422,4.493,0;-3.1335,1.0759,0;-4.9003,3.8466,0;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;3.6715,.997,0;4.0675,.4576,0;.5949,-1.3613,0;.038,-1.0415,0;.0377,1.0462,0;.5945,1.3669,0;4.0951,-1.4913,0;4.6788,-.6794,0;-4.736,2.2603,0;
Duplicates	CHEMBL5190806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190806.sdf