CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI114_p7 (18)

Formula C₃₈H₅₀N₄O₂

MW 594.84

InChIKey OHNNTQXKHRISJP-ZMKBRWHSNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 94

Number_Heavy_Atoms 44

Number_Rings 7

Number_Bonds 100

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 4.23

logP 7.0586

PSA 73.84

MR 193.933

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.77284

PM7_Total_Energy_ev -6663.59919

PM7_Electronic_Energy_ev -79113.92599

PM7_Dipole_Debye 9.60873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.249

PM7_LUMO_Energy_ev -4.837

PM7_COSMO_Area_square_ang 584.19

PM7_COSMO_Volue_cubic_ang 772.1

PM7_Electron_Affinity_ev 4.837

PM7_Ionization_Energy_ev 13.249

PM7_Energy_Gap_ev 8.412

PM7_Global_Hardness_ev 4.206

PM7_Global_Softness_ev 0.23775558725630053

PM7_Chemical_Potential_ev -9.043

PM7_Electronigativity_ev 9.043

PM7_Back_Donation_Energy_ev -1.0515

PM7_Electrophilicity_ev 9.721332501188778

OPENEYE_Name [2,4-diphenyl-3-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridine-1-carbonyl]cyclobutyl]-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridin-1-yl]methanone

SMILES c1ccc(cc1)C2C(C(C2C(=O)N3C=C(CCC3)C4CCCC[NH2+]4)c5ccccc5)C(=O)N6C=C(CCC6)C7CCCC[NH2+]7

Canonical_SMILES O=C([C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1

InChI 1/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/fC38H50N4O2/h39-40H/q+2

InChI_3D 1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,23,24,25,26,21,22,7,8,9,10,19,20,27,28,31,32,29,30,13,14,11,12,15,16,35,36,33,34,37,38,17,18,39,40,41,42,43,44/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;d14;;;s15;s16;s19;s20;;;s23;s24;s23;s24;s21;s22;s25;s26;s11;s12;s15s27;s16s28;s17s33s34;s18s33s34;s31s35;s32s36;s13s17s29;s14s18s30;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s39;s40;/rC:4.2618,1.1288,0;-.8647,8.008,0;4.7643,1.9934,0;3.2617,1.1259,0;-1.3672,7.1434,0;.1354,8.0109,0;4.2617,2.8639,0;2.7591,1.9964,0;-.8646,6.2729,0;.638,7.1404,0;3.2566,2.8699,0;.1405,6.267,0;-.8675,1.5027,0;4.2646,7.6341,0;-.8675,.4975,0;4.2646,8.6393,0;0,3.0104,0;3.3971,6.1264,0;;3.3971,9.1368,0;.8675,.4975,0;2.5296,8.6393,0;-4.009,-.982,0;7.4061,10.1188,0;-4.3588,-.0451,0;7.7559,9.182,0;-3.0237,-1.1532,0;6.4209,10.29,0;.8675,1.5027,0;2.5296,7.6341,0;-3.7168,.7284,0;7.114,8.4085,0;2.3816,4.3854,0;1.0155,4.7514,0;-2.3818,-.3797,0;5.7789,9.5165,0;1.5155,3.8854,0;1.8816,5.2514,0;-2.7251,.565,0;6.1222,8.5718,0;0,2.0104,0;3.3971,7.1264,0;-.866,3.5104,0;4.2631,5.6264,0;4.5118,.6958,0;-1.1147,8.441,0;5.2643,1.9927,0;3.0124,.6925,0;-1.8672,7.1442,0;.3847,8.4443,0;4.513,3.2962,0;2.2591,1.9949,0;-1.1159,5.8406,0;1.138,7.1419,0;-1.3012,1.7514,0;4.6984,7.3854,0;.321,-.3833,0;-.321,-.3833,0;3.0761,9.5202,0;3.7181,9.5202,0;1.36,.5838,0;1.0376,.0273,0;2.0371,8.553,0;2.3595,9.1095,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;7.4039,10.6188,0;7.898,10.2088,0;-4.79,-.2983,0;-4.6826,.3358,0;8.1871,9.4351,0;8.0798,8.801,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;5.9867,10.5381,0;6.5902,10.7605,0;1.0404,1.9719,0;1.3597,1.4149,0;2.3568,7.165,0;2.0374,7.7219,0;-4.1517,.9752,0;-3.5502,1.1998,0;7.5488,8.1617,0;6.9473,7.937,0;2.8146,4.6354,0;.5825,4.5014,0;-2.0591,-.7616,0;5.4562,9.8984,0;1.7655,3.4524,0;1.6316,5.6844,0;-2.7287,1.065,0;6.1259,8.0718,0;-2.233,.6535,0;5.6301,8.4833,0;

Duplicates ChEBI114_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.sdf

Formula	C₃₈H₅₀N₄O₂
MW	594.84
InChIKey	OHNNTQXKHRISJP-ZMKBRWHSNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	94
Number_Heavy_Atoms	44
Number_Rings	7
Number_Bonds	100
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	4.23
logP	7.0586
PSA	73.84
MR	193.933
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.77284
PM7_Total_Energy_ev	-6663.59919
PM7_Electronic_Energy_ev	-79113.92599
PM7_Dipole_Debye	9.60873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.249
PM7_LUMO_Energy_ev	-4.837
PM7_COSMO_Area_square_ang	584.19
PM7_COSMO_Volue_cubic_ang	772.1
PM7_Electron_Affinity_ev	4.837
PM7_Ionization_Energy_ev	13.249
PM7_Energy_Gap_ev	8.412
PM7_Global_Hardness_ev	4.206
PM7_Global_Softness_ev	0.23775558725630053
PM7_Chemical_Potential_ev	-9.043
PM7_Electronigativity_ev	9.043
PM7_Back_Donation_Energy_ev	-1.0515
PM7_Electrophilicity_ev	9.721332501188778
OPENEYE_Name	[2,4-diphenyl-3-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridine-1-carbonyl]cyclobutyl]-[5-[(2~{R})-piperidin-1-ium-2-yl]-3,4-dihydro-2~{H}-pyridin-1-yl]methanone
SMILES	c1ccc(cc1)C2C(C(C2C(=O)N3C=C(CCC3)C4CCCC[NH2+]4)c5ccccc5)C(=O)N6C=C(CCC6)C7CCCC[NH2+]7
Canonical_SMILES	O=C([C@@H]1[C@H](c2ccccc2)[C@H]([C@H]1c1ccccc1)C(=O)N1CCCC(=C1)[C@H]1CCCC[NH2+]1)N1CCCC(=C1)[C@H]1CCCC[NH2+]1
InChI	1/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/fC38H50N4O2/h39-40H/q+2
InChI_3D	1S/C38H48N4O2/c43-37(41-23-11-17-29(25-41)31-19-7-9-21-39-31)35-33(27-13-3-1-4-14-27)36(34(35)28-15-5-2-6-16-28)38(44)42-24-12-18-30(26-42)32-20-8-10-22-40-32/h1-6,13-16,25-26,31-36,39-40H,7-12,17-24H2/p+2/t31-,32-,33-,34-,35-,36-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,23,24,25,26,21,22,7,8,9,10,19,20,27,28,31,32,29,30,13,14,11,12,15,16,35,36,33,34,37,38,17,18,39,40,41,42,43,44/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;d13;d14;;;s15;s16;s19;s20;;;s23;s24;s23;s24;s21;s22;s25;s26;s11;s12;s15s27;s16s28;s17s33s34;s18s33s34;s31s35;s32s36;s13s17s29;s14s18s30;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s36;s37;s38;s39;s40;s39;s40;/rC:4.2618,1.1288,0;-.8647,8.008,0;4.7643,1.9934,0;3.2617,1.1259,0;-1.3672,7.1434,0;.1354,8.0109,0;4.2617,2.8639,0;2.7591,1.9964,0;-.8646,6.2729,0;.638,7.1404,0;3.2566,2.8699,0;.1405,6.267,0;-.8675,1.5027,0;4.2646,7.6341,0;-.8675,.4975,0;4.2646,8.6393,0;0,3.0104,0;3.3971,6.1264,0;;3.3971,9.1368,0;.8675,.4975,0;2.5296,8.6393,0;-4.009,-.982,0;7.4061,10.1188,0;-4.3588,-.0451,0;7.7559,9.182,0;-3.0237,-1.1532,0;6.4209,10.29,0;.8675,1.5027,0;2.5296,7.6341,0;-3.7168,.7284,0;7.114,8.4085,0;2.3816,4.3854,0;1.0155,4.7514,0;-2.3818,-.3797,0;5.7789,9.5165,0;1.5155,3.8854,0;1.8816,5.2514,0;-2.7251,.565,0;6.1222,8.5718,0;0,2.0104,0;3.3971,7.1264,0;-.866,3.5104,0;4.2631,5.6264,0;4.5118,.6958,0;-1.1147,8.441,0;5.2643,1.9927,0;3.0124,.6925,0;-1.8672,7.1442,0;.3847,8.4443,0;4.513,3.2962,0;2.2591,1.9949,0;-1.1159,5.8406,0;1.138,7.1419,0;-1.3012,1.7514,0;4.6984,7.3854,0;.321,-.3833,0;-.321,-.3833,0;3.0761,9.5202,0;3.7181,9.5202,0;1.36,.5838,0;1.0376,.0273,0;2.0371,8.553,0;2.3595,9.1095,0;-4.0068,-1.482,0;-4.5009,-1.0719,0;7.4039,10.6188,0;7.898,10.2088,0;-4.79,-.2983,0;-4.6826,.3358,0;8.1871,9.4351,0;8.0798,8.801,0;-2.5896,-1.4013,0;-3.1931,-1.6236,0;5.9867,10.5381,0;6.5902,10.7605,0;1.0404,1.9719,0;1.3597,1.4149,0;2.3568,7.165,0;2.0374,7.7219,0;-4.1517,.9752,0;-3.5502,1.1998,0;7.5488,8.1617,0;6.9473,7.937,0;2.8146,4.6354,0;.5825,4.5014,0;-2.0591,-.7616,0;5.4562,9.8984,0;1.7655,3.4524,0;1.6316,5.6844,0;-2.7287,1.065,0;6.1259,8.0718,0;-2.233,.6535,0;5.6301,8.4833,0;
Duplicates	ChEBI114_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI114_p7.sdf