CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01106_p0 (1295)

Formula C₂₆H₂₉FN₂O₂

MW 420.53

InChIKey ZCGOMHNNNFPNMX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.01

logP 4.83198

PSA 64.33

MR 122.214

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.82485

PM7_Total_Energy_ev -5012.99547

PM7_Electronic_Energy_ev -44290.28708

PM7_Dipole_Debye 6.64423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.782

PM7_LUMO_Energy_ev -0.408

PM7_COSMO_Area_square_ang 423.73

PM7_COSMO_Volue_cubic_ang 526.07

PM7_Electron_Affinity_ev 0.408

PM7_Ionization_Energy_ev 8.782

PM7_Energy_Gap_ev 8.374

PM7_Global_Hardness_ev 4.187

PM7_Global_Softness_ev 0.23883448770002388

PM7_Chemical_Potential_ev -4.595

PM7_Electronigativity_ev 4.595

PM7_Back_Donation_Energy_ev -1.04675

PM7_Electrophilicity_ev 2.5213786720802482

OPENEYE_Name (1~{R},3~{S},4~{R})-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid

SMILES C(#N)C1(CCC(CC1)N2CCC(C(C2)C)(c3ccccc3)C(=O)O)c4ccc(cc4)F

Canonical_SMILES N#C[C@@]1(CC[C@@H](CC1)N1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F

InChI 1/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1

AuxInfo 1/1/N:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;;;s15;s16;;s19;;s21;s15s16;s1s11s17s18;s12s14s19s22;s22;t1;s20s21s23;d14;s14;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s30;/rC:1.2856,7.0517,0;2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.3547,6.5442,0;3.6543,4.8353,0;4.3448,6.7178,0;4.6444,5.0089,0;3.0145,5.6039,0;1.1236,-1.3417,0;4.9947,5.951,0;-1.1236,-1.3417,0;-.3457,4.6988,0;.9845,3.5848,0;.2997,5.4694,0;1.6299,4.3555,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.7604,0;1.2908,5.3017,0;;2.5912,.7997,0;1.2827,8.0517,0;0,2.0104,0;-.7807,-2.281,0;-2.1086,-1.169,0;5.9797,6.1237,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.0332,6.9271,0;3.4821,4.3659,0;4.5149,7.188,0;4.9643,4.6246,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.4922,3.6726,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.4296,-1.5523,0;

Duplicates DB01106_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.sdf

Formula	C₂₆H₂₉FN₂O₂
MW	420.53
InChIKey	ZCGOMHNNNFPNMX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.01
logP	4.83198
PSA	64.33
MR	122.214
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.82485
PM7_Total_Energy_ev	-5012.99547
PM7_Electronic_Energy_ev	-44290.28708
PM7_Dipole_Debye	6.64423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.782
PM7_LUMO_Energy_ev	-0.408
PM7_COSMO_Area_square_ang	423.73
PM7_COSMO_Volue_cubic_ang	526.07
PM7_Electron_Affinity_ev	0.408
PM7_Ionization_Energy_ev	8.782
PM7_Energy_Gap_ev	8.374
PM7_Global_Hardness_ev	4.187
PM7_Global_Softness_ev	0.23883448770002388
PM7_Chemical_Potential_ev	-4.595
PM7_Electronigativity_ev	4.595
PM7_Back_Donation_Energy_ev	-1.04675
PM7_Electrophilicity_ev	2.5213786720802482
OPENEYE_Name	(1~{R},3~{S},4~{R})-1-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-3-methyl-4-phenyl-piperidine-4-carboxylic acid
SMILES	C(#N)C1(CCC(CC1)N2CCC(C(C2)C)(c3ccccc3)C(=O)O)c4ccc(cc4)F
Canonical_SMILES	N#C[C@@]1(CC[C@@H](CC1)N1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F
InChI	1/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C26H29FN2O2/c1-19-17-29(16-15-26(19,24(30)31)21-5-3-2-4-6-21)23-11-13-25(18-28,14-12-23)20-7-9-22(27)10-8-20/h2-10,19,23H,11-17H2,1H3,(H,30,31)/t19-,23-,25-,26-/m1/s1
AuxInfo	1/1/N:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(30,31)/F:26,2,3,4,5,6,7,8,9,10,15,16,17,18,19,20,21,1,22,11,12,13,23,14,24,25,31,27,28,30,29/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;d7;s8;s7d8;d5s6;s9d10;;;;s15;s16;;s19;;s21;s15s16;s1s11s17s18;s12s14s19s22;s22;t1;s20s21s23;d14;s14;s13;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s26;s26;s26;s30;/rC:1.2856,7.0517,0;2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;3.3547,6.5442,0;3.6543,4.8353,0;4.3448,6.7178,0;4.6444,5.0089,0;3.0145,5.6039,0;1.1236,-1.3417,0;4.9947,5.951,0;-1.1236,-1.3417,0;-.3457,4.6988,0;.9845,3.5848,0;.2997,5.4694,0;1.6299,4.3555,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,3.7604,0;1.2908,5.3017,0;;2.5912,.7997,0;1.2827,8.0517,0;0,2.0104,0;-.7807,-2.281,0;-2.1086,-1.169,0;5.9797,6.1237,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;3.0332,6.9271,0;3.4821,4.3659,0;4.5149,7.188,0;4.9643,4.6246,0;-.778,4.4475,0;-.6678,5.0812,0;1.4175,3.3348,0;.813,3.1152,0;-.134,5.7182,0;.4684,5.9401,0;2.0636,4.6042,0;1.9509,3.9722,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;-.4922,3.6726,0;2.6776,.3072,0;2.5049,1.2922,0;3.0837,.8861,0;-2.4296,-1.5523,0;
Duplicates	DB01106_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01106_p0.sdf