CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102040_p7 (2204)

Formula C₃₀H₃₇N₂O₂

MW 457.63

InChIKey DVBJTNONUUBBIZ-YPNSJDDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.19

logP 5.4038

PSA 33.98

MR 142.261

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.69894

PM7_Total_Energy_ev -5137.67935

PM7_Electronic_Energy_ev -52605.10389

PM7_Dipole_Debye 12.91009

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.979

PM7_LUMO_Energy_ev -3.159

PM7_COSMO_Area_square_ang 469.85

PM7_COSMO_Volue_cubic_ang 589.31

PM7_Electron_Affinity_ev 3.159

PM7_Ionization_Energy_ev 10.979

PM7_Energy_Gap_ev 7.82

PM7_Global_Hardness_ev 3.91

PM7_Global_Softness_ev 0.2557544757033248

PM7_Chemical_Potential_ev -7.069

PM7_Electronigativity_ev 7.069

PM7_Back_Donation_Energy_ev -0.9775

PM7_Electrophilicity_ev 6.390122890025576

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

SMILES c1ccc(cc1)C2=C(C2C(=O)N(C3CCC4(CCCO4)CC3[NH+]5CCCC5)C)c6ccccc6

Canonical_SMILES O=C([C@@H]1C(=C1c1ccccc1)c1ccccc1)N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)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/p+1/fC30H37N2O2/h32H/q+1

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/p+1/t24-,25-,30-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:1.1217,9.0969,0;7.0267,5.5818,0;.6548,8.2125,0;2.1207,9.1405,0;6.4934,6.4277,0;6.566,4.6942,0;1.1924,7.3632,0;2.6584,8.2912,0;5.489,6.3856,0;5.5616,4.6521,0;2.197,7.3982,0;5.0181,5.4976,0;3.133,5.9196,0;4.019,5.4558,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;3.1733,4.9185,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;.8542,9.5193,0;7.5263,5.6027,0;.1552,8.1929,0;2.3522,9.5837,0;6.7257,6.8704,0;6.8345,4.2724,0;.959,6.921,0;3.1579,8.3131,0;5.2224,6.8086,0;5.3313,4.2084,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;3.3637,4.4562,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;.835,1.9145,0;

Duplicates CHEMBL102040_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.sdf

Formula	C₃₀H₃₇N₂O₂
MW	457.63
InChIKey	DVBJTNONUUBBIZ-YPNSJDDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.19
logP	5.4038
PSA	33.98
MR	142.261
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.69894
PM7_Total_Energy_ev	-5137.67935
PM7_Electronic_Energy_ev	-52605.10389
PM7_Dipole_Debye	12.91009
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.979
PM7_LUMO_Energy_ev	-3.159
PM7_COSMO_Area_square_ang	469.85
PM7_COSMO_Volue_cubic_ang	589.31
PM7_Electron_Affinity_ev	3.159
PM7_Ionization_Energy_ev	10.979
PM7_Energy_Gap_ev	7.82
PM7_Global_Hardness_ev	3.91
PM7_Global_Softness_ev	0.2557544757033248
PM7_Chemical_Potential_ev	-7.069
PM7_Electronigativity_ev	7.069
PM7_Back_Donation_Energy_ev	-0.9775
PM7_Electrophilicity_ev	6.390122890025576
OPENEYE_Name	~{N}-methyl-2,3-diphenyl-~{N}-[(5~{R},7~{S},8~{S})-7-pyrrolidin-1-ium-1-yl-1-oxaspiro[4.5]decan-8-yl]cycloprop-2-ene-1-carboxamide
SMILES	c1ccc(cc1)C2=C(C2C(=O)N(C3CCC4(CCCO4)CC3[NH+]5CCCC5)C)c6ccccc6
Canonical_SMILES	O=C([C@@H]1C(=C1c1ccccc1)c1ccccc1)N([C@H]1CC[C@]2(C[C@@H]1[NH+]1CCCC1)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/p+1/fC30H37N2O2/h32H/q+1
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/p+1/t24-,25-,30-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:1.1217,9.0969,0;7.0267,5.5818,0;.6548,8.2125,0;2.1207,9.1405,0;6.4934,6.4277,0;6.566,4.6942,0;1.1924,7.3632,0;2.6584,8.2912,0;5.489,6.3856,0;5.5616,4.6521,0;2.197,7.3982,0;5.0181,5.4976,0;3.133,5.9196,0;4.019,5.4558,0;2.1964,4.7047,0;;1.0015,0,0;-3.211,4.5937,0;.1402,4.3829,0;-2.5039,3.8739,0;-.7524,4.8535,0;-1.5655,3.3111,0;-.3065,.9518,0;1.3133,.9518,0;-2.7448,5.4886,0;3.1733,4.9185,0;-.673,2.8406,0;.1836,3.3776,0;-1.6007,4.3239,0;2.5668,3.0127,0;.5008,1.5426,0;1.8932,3.7518,0;1.5228,5.4438,0;-1.7497,5.3219,0;.8542,9.5193,0;7.5263,5.6027,0;.1552,8.1929,0;2.3522,9.5837,0;6.7257,6.8704,0;6.8345,4.2724,0;.959,6.921,0;3.1579,8.3131,0;5.2224,6.8086,0;5.3313,4.2084,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-3.5291,4.208,0;-3.6279,4.8698,0;.2922,4.8592,0;.6358,4.3167,0;-2.2353,3.4521,0;-2.8953,3.5627,0;-1.0873,5.2248,0;-.4454,5.2482,0;-1.719,2.8353,0;-2.0608,3.3802,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-3.21,5.672,0;-2.6111,5.9704,0;3.3637,4.4562,0;-.9797,2.4457,0;.3727,2.9148,0;2.9363,3.3495,0;2.1972,2.6759,0;2.9036,2.6432,0;.835,1.9145,0;
Duplicates	CHEMBL102040_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102040_p7.sdf