CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12492_p7 (10255)

Formula C₂₇H₃₆N₄O

MW 432.61

InChIKey IHEHEFLXQFOQJO-LEARUEESNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.15

logP 4.69668

PSA 75.76

MR 137.09

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 379.49652

PM7_Total_Energy_ev -4826.15791

PM7_Electronic_Energy_ev -47714.68838

PM7_Dipole_Debye 26.39747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.591

PM7_LUMO_Energy_ev -7.104

PM7_COSMO_Area_square_ang 451.99

PM7_COSMO_Volue_cubic_ang 565.15

PM7_Electron_Affinity_ev 7.104

PM7_Ionization_Energy_ev 13.591

PM7_Energy_Gap_ev 6.487

PM7_Global_Hardness_ev 3.2435

PM7_Global_Softness_ev 0.3083089255433945

PM7_Chemical_Potential_ev -10.3475

PM7_Electronigativity_ev 10.3475

PM7_Back_Donation_Energy_ev -0.810875

PM7_Electrophilicity_ev 16.505434908278094

OPENEYE_Name 1-(3-cyano-3,3-diphenyl-propyl)-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide

SMILES C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(C(=O)N)[NH+]4CCCCC4

Canonical_SMILES N#CC(c1ccccc1)(c1ccccc1)CC[N@@H+]1CC[C@](CC1)([NH+]1CCCCC1)C(=O)N

InChI 1/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/p+2/fC27H36N4O/h30-31H,29H2/q+2

InChI_3D 1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/p+2

AuxInfo 1/1/N:2,3,15,4,5,6,7,16,17,8,9,10,11,25,18,19,20,21,26,22,23,1,12,13,14,27,24,28,31,30,29,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;s15;s15;;;s16;s17;s18;s19;s14s18s19;;s25;s1s12s13s25;t1;s20s21s24;s22s23s26;s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s31;s31;s29;s30;/rC:1.9163,9.0008,0;-1.6087,10.6485,0;4.1572,5.8198,0;-1.7843,9.664,0;-.6703,10.9942,0;4.3328,6.8043,0;3.2188,5.4741,0;-1.0136,9.0186,0;.1003,10.3488,0;3.5621,7.4497,0;2.4482,6.1195,0;-.0674,9.3577,0;2.6159,7.1106,0;-2.2472,2.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;-1.1275,3.3488,0;.6322,7.4675,0;-.0098,6.7008,0;1.2743,8.2342,0;2.5584,9.7675,0;0,2.0104,0;-1.1334,5.3592,0;-3.2326,2.1736,0;-1.9015,1.0655,0;-1.992,10.9695,0;4.5406,5.4988,0;-2.2542,9.4932,0;-.5847,11.4868,0;4.8027,6.9751,0;3.1332,4.9815,0;-1.1014,8.5264,0;.5695,10.5216,0;3.6499,7.9419,0;1.979,5.9467,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;1.0155,7.1465,0;.2489,7.7885,0;-.3932,7.0218,0;.3735,6.3798,0;-3.5525,1.7893,0;-3.4055,2.6428,0;.3221,2.3928,0;-1.4567,5.7406,0;

Duplicates DB12492_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.sdf

Formula	C₂₇H₃₆N₄O
MW	432.61
InChIKey	IHEHEFLXQFOQJO-LEARUEESNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.15
logP	4.69668
PSA	75.76
MR	137.09
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	379.49652
PM7_Total_Energy_ev	-4826.15791
PM7_Electronic_Energy_ev	-47714.68838
PM7_Dipole_Debye	26.39747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.591
PM7_LUMO_Energy_ev	-7.104
PM7_COSMO_Area_square_ang	451.99
PM7_COSMO_Volue_cubic_ang	565.15
PM7_Electron_Affinity_ev	7.104
PM7_Ionization_Energy_ev	13.591
PM7_Energy_Gap_ev	6.487
PM7_Global_Hardness_ev	3.2435
PM7_Global_Softness_ev	0.3083089255433945
PM7_Chemical_Potential_ev	-10.3475
PM7_Electronigativity_ev	10.3475
PM7_Back_Donation_Energy_ev	-0.810875
PM7_Electrophilicity_ev	16.505434908278094
OPENEYE_Name	1-(3-cyano-3,3-diphenyl-propyl)-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide
SMILES	C(#N)C(c1ccccc1)(c2ccccc2)CC[NH+]3CCC(CC3)(C(=O)N)[NH+]4CCCCC4
Canonical_SMILES	N#CC(c1ccccc1)(c1ccccc1)CC[N@@H+]1CC[C@](CC1)([NH+]1CCCCC1)C(=O)N
InChI	1/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/p+2/fC27H36N4O/h30-31H,29H2/q+2
InChI_3D	1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)/p+2
AuxInfo	1/1/N:2,3,15,4,5,6,7,16,17,8,9,10,11,25,18,19,20,21,26,22,23,1,12,13,14,27,24,28,31,30,29,32/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(15,16)(17,18)(20,21)(23,24)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+N+NOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;s4;d5;s6;d7;d8s9;d10s11;;;s15;s15;;;s16;s17;s18;s19;s14s18s19;;s25;s1s12s13s25;t1;s20s21s24;s22s23s26;s14;d14;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;s26;s31;s31;s29;s30;/rC:1.9163,9.0008,0;-1.6087,10.6485,0;4.1572,5.8198,0;-1.7843,9.664,0;-.6703,10.9942,0;4.3328,6.8043,0;3.2188,5.4741,0;-1.0136,9.0186,0;.1003,10.3488,0;3.5621,7.4497,0;2.4482,6.1195,0;-.0674,9.3577,0;2.6159,7.1106,0;-2.2472,2.0038,0;;-.8675,.4975,0;.8675,.4975,0;-.2615,3.8488,0;-1.9965,3.8437,0;-.8675,1.5027,0;.8675,1.5027,0;-.2644,4.854,0;-1.9994,4.8489,0;-1.1275,3.3488,0;.6322,7.4675,0;-.0098,6.7008,0;1.2743,8.2342,0;2.5584,9.7675,0;0,2.0104,0;-1.1334,5.3592,0;-3.2326,2.1736,0;-1.9015,1.0655,0;-1.992,10.9695,0;4.5406,5.4988,0;-2.2542,9.4932,0;-.5847,11.4868,0;4.8027,6.9751,0;3.1332,4.9815,0;-1.1014,8.5264,0;.5695,10.5216,0;3.6499,7.9419,0;1.979,5.9467,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.09,3.3791,0;.2308,3.9366,0;-2.4892,3.9286,0;-2.1652,3.373,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.2281,4.7677,0;-.0929,5.3237,0;-2.1737,5.3176,0;-2.4914,4.7597,0;1.0155,7.1465,0;.2489,7.7885,0;-.3932,7.0218,0;.3735,6.3798,0;-3.5525,1.7893,0;-3.4055,2.6428,0;.3221,2.3928,0;-1.4567,5.7406,0;
Duplicates	DB12492_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12492_p7.sdf