CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102040_p0 (2203)

Formula C₃₀H₃₆N₂O₂

MW 456.63

InChIKey DVBJTNONUUBBIZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 75

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.1896

PSA 32.78

MR 141.298

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.34778

PM7_Total_Energy_ev -5129.88827

PM7_Electronic_Energy_ev -52026.24349

PM7_Dipole_Debye 3.70836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.927

PM7_COSMO_Area_square_ang 469.92

PM7_COSMO_Volue_cubic_ang 582.9

PM7_Electron_Affinity_ev 0.927

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.906722445695897

OPENEYE_Name ~{N}-methyl-2,3-diphenyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]cycloprop-2-ene-1-carboxamide

SMILES c1ccc(cc1)C2=C(C2C(=O)N(C3CCC4(CCCO4)CC3N5CCCC5)C)c6ccccc6

Canonical_SMILES O=C([C@@H]1C(=C1c1ccccc1)c1ccccc1)N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C

InChI 1/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3

InChI_3D 1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/t24-,25-,30-/m0/s1

AuxInfo 1/0/N:30,1,2,3,4,5,6,16,17,18,7,8,9,10,19,20,21,23,24,25,22,11,12,28,27,13,14,26,15,29,32,31,33,34/E:(2,3)(4,5,6,7)(8,9)(11,12,13,14)(18,19)(22,23)(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;s16;;;s18;s19;;s16;s17;s18;s13s14s15;s22;s19s27;s20s21s22;;s23s24s27;s15s28s30;d15;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s30;/rC:-1.9315,9.3307,0;4.887,10.1874,0;-1.7563,8.3462,0;-1.1703,9.9792,0;3.9463,10.5268,0;5.069,9.204,0;-.8101,8.0067,0;-.2241,9.6397,0;3.1799,9.8764,0;4.3027,8.5536,0;-.0393,8.6517,0;3.3542,8.8864,0;1.6079,8.0607,0;2.5918,8.2394,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;2.255,7.2958,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;-2.4022,9.4996,0;5.2682,10.5109,0;-2.1383,8.0236,0;-1.2601,10.4711,0;3.8574,11.0189,0;5.5401,9.0364,0;-.7225,7.5144,0;.1565,9.964,0;2.7096,10.0461,0;4.3937,8.0619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;2.6893,7.0482,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;

Duplicates CHEMBL102040_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.sdf

Formula	C₃₀H₃₆N₂O₂
MW	456.63
InChIKey	DVBJTNONUUBBIZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	75
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.1896
PSA	32.78
MR	141.298
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.34778
PM7_Total_Energy_ev	-5129.88827
PM7_Electronic_Energy_ev	-52026.24349
PM7_Dipole_Debye	3.70836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.927
PM7_COSMO_Area_square_ang	469.92
PM7_COSMO_Volue_cubic_ang	582.9
PM7_Electron_Affinity_ev	0.927
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.906722445695897
OPENEYE_Name	~{N}-methyl-2,3-diphenyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]cycloprop-2-ene-1-carboxamide
SMILES	c1ccc(cc1)C2=C(C2C(=O)N(C3CCC4(CCCO4)CC3N5CCCC5)C)c6ccccc6
Canonical_SMILES	O=C([C@@H]1C(=C1c1ccccc1)c1ccccc1)N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C
InChI	1/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3
InChI_3D	1S/C30H36N2O2/c1-31(24-15-17-30(16-10-20-34-30)21-25(24)32-18-8-9-19-32)29(33)28-26(22-11-4-2-5-12-22)27(28)23-13-6-3-7-14-23/h2-7,11-14,24-25,28H,8-10,15-21H2,1H3/t24-,25-,30-/m0/s1
AuxInfo	1/0/N:30,1,2,3,4,5,6,16,17,18,7,8,9,10,19,20,21,23,24,25,22,11,12,28,27,13,14,26,15,29,32,31,33,34/E:(2,3)(4,5,6,7)(8,9)(11,12,13,14)(18,19)(22,23)(26,27)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12d13;;;s16;;;s18;s19;;s16;s17;s18;s13s14s15;s22;s19s27;s20s21s22;;s23s24s27;s15s28s30;d15;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;s30;s30;/rC:-1.9315,9.3307,0;4.887,10.1874,0;-1.7563,8.3462,0;-1.1703,9.9792,0;3.9463,10.5268,0;5.069,9.204,0;-.8101,8.0067,0;-.2241,9.6397,0;3.1799,9.8764,0;4.3027,8.5536,0;-.0393,8.6517,0;3.3542,8.8864,0;1.6079,8.0607,0;2.5918,8.2394,0;1.6158,6.5267,0;;1.0015,0,0;-2.5814,3.1156,0;.1916,5.009,0;-1.5812,2.9824,0;-.8017,4.8316,0;-.4952,3.1152,0;-.3065,.9518,0;1.3133,.9518,0;-2.7637,4.108,0;2.255,7.2958,0;.4981,3.2926,0;.8438,4.2428,0;-1.1453,3.8925,0;2.9479,5.4197,0;.5008,1.5426,0;1.9623,5.5887,0;.6302,6.6957,0;-1.8763,4.5881,0;-2.4022,9.4996,0;5.2682,10.5109,0;-2.1383,8.0236,0;-1.2601,10.4711,0;3.8574,11.0189,0;5.5401,9.0364,0;-.7225,7.5144,0;.1565,9.964,0;2.7096,10.0461,0;4.3937,8.0619,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-2.5953,2.6158,0;-3.0799,3.0772,0;.0188,5.4782,0;.6232,5.2614,0;-1.1102,2.8147,0;-1.6987,2.4964,0;-1.2941,4.9187,0;-.8022,5.3316,0;-.3237,2.6455,0;-.9282,2.8653,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.2434,3.9668,0;-2.9544,4.5702,0;2.6893,7.0482,0;.9906,3.2062,0;1.2774,3.9938,0;2.8634,4.9269,0;3.0324,5.9125,0;3.4407,5.3352,0;
Duplicates	CHEMBL102040_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p0.sdf