CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03748_p7 (4035)

Formula C₂₆H₃₄ClN₂O₂

MW 442.02

InChIKey AMKFOVYTEUFMCU-AQNADRQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 6.635

PSA 33.98

MR 132.112

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 71.02664

PM7_Total_Energy_ev -4876.82809

PM7_Electronic_Energy_ev -43010.43838

PM7_Dipole_Debye 34.08205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.764

PM7_LUMO_Energy_ev -3.755

PM7_COSMO_Area_square_ang 475.16

PM7_COSMO_Volue_cubic_ang 550.53

PM7_Electron_Affinity_ev 3.755

PM7_Ionization_Energy_ev 10.764

PM7_Energy_Gap_ev 7.009

PM7_Global_Hardness_ev 3.5045

PM7_Global_Softness_ev 0.28534741047225

PM7_Chemical_Potential_ev -7.2595

PM7_Electronigativity_ev 7.2595

PM7_Back_Donation_Energy_ev -0.876125

PM7_Electrophilicity_ev 7.518952810671993

OPENEYE_Name (4-chlorophenyl) ~{N}-methyl-~{N}-[4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]cyclohexyl]carbamate

SMILES c1cc(ccc1C2CCC(CC2)N(C(=O)Oc3ccc(cc3)Cl)C)C[NH+]4CCCCC4

Canonical_SMILES CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)C[NH+]1CCCCC1

InChI 1/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/p+1/fC26H34ClN2O2/h29H/q+1

InChI_3D 1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/p+1/t22-,24-

AuxInfo 1/1/N:25,14,15,16,3,4,1,2,17,18,7,8,19,20,5,6,21,22,26,10,9,23,12,24,11,13,31,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;;s17;s18;s15;s16;s9s17s18;s19s20;;s10;s21s22s26;s13s24s25;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;/rC:-2.0831,5.8295,0;-3.41,4.7116,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.5907,11.5056,0;-8.2811,9.7984,0;-9.5798,11.3262,0;-9.2701,9.619,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-7.9464,10.7408,0;-9.9245,10.382,0;-6.3159,10.1564,0;;-.8675,.4975,0;.8675,.4975,0;-5.0636,7.4844,0;-3.3286,7.4895,0;-5.0665,8.4896,0;-3.3315,8.4947,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1946,6.9894,0;-4.2005,8.9998,0;-4.9945,11.2762,0;-1.1275,3.3488,0;0,2.0104,0;-5.3319,10.3349,0;-6.6533,9.215,0;-6.9624,10.9193,0;-10.9084,10.2035,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-8.4213,11.976,0;-7.9572,9.4175,0;-9.9019,11.7086,0;-9.4374,9.1479,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.2323,7.0137,0;-5.5563,7.5693,0;-2.8363,7.5773,0;-3.1571,7.0198,0;-5.5585,8.4003,0;-5.2407,8.9582,0;-3.16,8.9643,0;-2.839,8.4083,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5145,6.6051,0;-3.8795,9.3831,0;-4.5239,11.1075,0;-5.4652,11.4449,0;-4.8258,11.7469,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates DB03748_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.sdf

Formula	C₂₆H₃₄ClN₂O₂
MW	442.02
InChIKey	AMKFOVYTEUFMCU-AQNADRQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	6.635
PSA	33.98
MR	132.112
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	71.02664
PM7_Total_Energy_ev	-4876.82809
PM7_Electronic_Energy_ev	-43010.43838
PM7_Dipole_Debye	34.08205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.764
PM7_LUMO_Energy_ev	-3.755
PM7_COSMO_Area_square_ang	475.16
PM7_COSMO_Volue_cubic_ang	550.53
PM7_Electron_Affinity_ev	3.755
PM7_Ionization_Energy_ev	10.764
PM7_Energy_Gap_ev	7.009
PM7_Global_Hardness_ev	3.5045
PM7_Global_Softness_ev	0.28534741047225
PM7_Chemical_Potential_ev	-7.2595
PM7_Electronigativity_ev	7.2595
PM7_Back_Donation_Energy_ev	-0.876125
PM7_Electrophilicity_ev	7.518952810671993
OPENEYE_Name	(4-chlorophenyl) ~{N}-methyl-~{N}-[4-[4-(piperidin-1-ium-1-ylmethyl)phenyl]cyclohexyl]carbamate
SMILES	c1cc(ccc1C2CCC(CC2)N(C(=O)Oc3ccc(cc3)Cl)C)C[NH+]4CCCCC4
Canonical_SMILES	CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)C[NH+]1CCCCC1
InChI	1/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/p+1/fC26H34ClN2O2/h29H/q+1
InChI_3D	1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/p+1/t22-,24-
AuxInfo	1/1/N:25,14,15,16,3,4,1,2,17,18,7,8,19,20,5,6,21,22,26,10,9,23,12,24,11,13,31,28,27,29,30/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s3d4;s5d6;s7d8;;;s14;s14;;;s17;s18;s15;s16;s9s17s18;s19s20;;s10;s21s22s26;s13s24s25;d13;s11s13;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s27;/rC:-2.0831,5.8295,0;-3.41,4.7116,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-8.5907,11.5056,0;-8.2811,9.7984,0;-9.5798,11.3262,0;-9.2701,9.619,0;-3.0671,5.6511,0;-1.7718,4.1135,0;-7.9464,10.7408,0;-9.9245,10.382,0;-6.3159,10.1564,0;;-.8675,.4975,0;.8675,.4975,0;-5.0636,7.4844,0;-3.3286,7.4895,0;-5.0665,8.4896,0;-3.3315,8.4947,0;-.8675,1.5027,0;.8675,1.5027,0;-4.1946,6.9894,0;-4.2005,8.9998,0;-4.9945,11.2762,0;-1.1275,3.3488,0;0,2.0104,0;-5.3319,10.3349,0;-6.6533,9.215,0;-6.9624,10.9193,0;-10.9084,10.2035,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-8.4213,11.976,0;-7.9572,9.4175,0;-9.9019,11.7086,0;-9.4374,9.1479,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.2323,7.0137,0;-5.5563,7.5693,0;-2.8363,7.5773,0;-3.1571,7.0198,0;-5.5585,8.4003,0;-5.2407,8.9582,0;-3.16,8.9643,0;-2.839,8.4083,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-4.5145,6.6051,0;-3.8795,9.3831,0;-4.5239,11.1075,0;-5.4652,11.4449,0;-4.8258,11.7469,0;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	DB03748_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p7.sdf