CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03748_p0 (4034)

Formula C₂₆H₃₃ClN₂O₂

MW 441.01

InChIKey AMKFOVYTEUFMCU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 6.76

logP 6.4208

PSA 32.78

MR 131.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.56712

PM7_Total_Energy_ev -4869.25974

PM7_Electronic_Energy_ev -42484.65867

PM7_Dipole_Debye 5.88003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.367

PM7_COSMO_Area_square_ang 474.1

PM7_COSMO_Volue_cubic_ang 544.97

PM7_Electron_Affinity_ev 0.367

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.5055

PM7_Electronigativity_ev 4.5055

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.452522683339374

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

SMILES c1cc(ccc1C2CCC(CC2)N(C(=O)Oc3ccc(cc3)Cl)C)CN4CCCCC4

Canonical_SMILES CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1

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

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/t22-,24-

AuxInfo 1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;.4523,14.057,0;1.3154,12.5519,0;1.3243,14.5571,0;2.1874,13.052,0;0,6.0208,0;0,4.0104,0;.4523,13.057,0;2.1963,14.0571,0;-.4181,11.5596,0;;-.8675,.4975,0;.8675,.4975,0;.3457,8.7092,0;-.9845,7.5952,0;-.2997,9.4798,0;-1.6299,8.3659,0;-.8675,1.5027,0;.8675,1.5027,0;0,7.7708,0;-1.2908,9.3121,0;-2.1502,11.5646,0;0,3.0104,0;0,2.0104,0;-1.2856,11.0621,0;.4464,11.057,0;-.4152,12.5595,0;3.0638,14.5545,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.0197,14.3077,0;1.3132,12.0519,0;1.3243,15.0571,0;2.6189,12.7994,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,8.4579,0;.6678,9.0916,0;-1.4175,7.3452,0;-.813,7.1256,0;.134,9.7286,0;-.4684,9.9505,0;-2.0636,8.6146,0;-1.9509,7.9826,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4922,7.683,0;-1.7833,9.3984,0;-2.4015,11.1324,0;-1.8989,11.9969,0;-2.5825,11.8159,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates DB03748_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.sdf

Formula	C₂₆H₃₃ClN₂O₂
MW	441.01
InChIKey	AMKFOVYTEUFMCU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	6.76
logP	6.4208
PSA	32.78
MR	131.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.56712
PM7_Total_Energy_ev	-4869.25974
PM7_Electronic_Energy_ev	-42484.65867
PM7_Dipole_Debye	5.88003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.367
PM7_COSMO_Area_square_ang	474.1
PM7_COSMO_Volue_cubic_ang	544.97
PM7_Electron_Affinity_ev	0.367
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.5055
PM7_Electronigativity_ev	4.5055
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.452522683339374
OPENEYE_Name	(4-chlorophenyl) ~{N}-methyl-~{N}-[4-[4-(1-piperidylmethyl)phenyl]cyclohexyl]carbamate
SMILES	c1cc(ccc1C2CCC(CC2)N(C(=O)Oc3ccc(cc3)Cl)C)CN4CCCCC4
Canonical_SMILES	CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1
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
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/t22-,24-
AuxInfo	1/0/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)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;.4523,14.057,0;1.3154,12.5519,0;1.3243,14.5571,0;2.1874,13.052,0;0,6.0208,0;0,4.0104,0;.4523,13.057,0;2.1963,14.0571,0;-.4181,11.5596,0;;-.8675,.4975,0;.8675,.4975,0;.3457,8.7092,0;-.9845,7.5952,0;-.2997,9.4798,0;-1.6299,8.3659,0;-.8675,1.5027,0;.8675,1.5027,0;0,7.7708,0;-1.2908,9.3121,0;-2.1502,11.5646,0;0,3.0104,0;0,2.0104,0;-1.2856,11.0621,0;.4464,11.057,0;-.4152,12.5595,0;3.0638,14.5545,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;.0197,14.3077,0;1.3132,12.0519,0;1.3243,15.0571,0;2.6189,12.7994,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.7779,8.4579,0;.6678,9.0916,0;-1.4175,7.3452,0;-.813,7.1256,0;.134,9.7286,0;-.4684,9.9505,0;-2.0636,8.6146,0;-1.9509,7.9826,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.4922,7.683,0;-1.7833,9.3984,0;-2.4015,11.1324,0;-1.8989,11.9969,0;-2.5825,11.8159,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	DB03748_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03748_p0.sdf