CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13411_p7 (11157)

Formula C₂₆H₂₈ClN₂O

MW 419.97

InChIKey SAPNXPWPAUFAJU-AGBYOMJQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 4.4294

PSA 24.75

MR 129.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 173.57986

PM7_Total_Energy_ev -4498.60816

PM7_Electronic_Energy_ev -42879.50806

PM7_Dipole_Debye 14.18847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.451

PM7_LUMO_Energy_ev -4.228

PM7_COSMO_Area_square_ang 402.76

PM7_COSMO_Volue_cubic_ang 535.04

PM7_Electron_Affinity_ev 4.228

PM7_Ionization_Energy_ev 10.451

PM7_Energy_Gap_ev 6.223

PM7_Global_Hardness_ev 3.1115

PM7_Global_Softness_ev 0.32138839787883655

PM7_Chemical_Potential_ev -7.3395

PM7_Electronigativity_ev 7.3395

PM7_Back_Donation_Energy_ev -0.777875

PM7_Electrophilicity_ev 8.656316929133858

OPENEYE_Name (~{S})-[2-(4-chlorophenyl)-2-oxo-ethyl]-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-methyl-ammonium

SMILES c1ccc2c(c1)CCc3ccccc3N2CCC[NH+](C)CC(=O)c4ccc(cc4)Cl

Canonical_SMILES C[N@H+](CC(=O)c1ccc(cc1)Cl)CCCN1c2ccccc2CCc2c1cccc2

InChI 1/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3/p+1/fC26H28ClN2O/h28H/q+1

InChI_3D 1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,3,4,24,7,8,9,10,20,21,5,6,11,12,26,25,23,14,15,13,18,16,17,19,30,28,27,29/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;d9s14;d10s15;s11d12;s13;s14;s15s20;;s19;;s24;s24;s16s17s25;s22s23s26;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;2.0144,-8.5191,0;1.1403,-7.0204,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.1461,-9.0256,0;.272,-7.5268,0;2.0071,-7.5191,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;.2705,-8.532,0;2.8709,-7.0153,0;2.3292,1.193,0;3.3333,1.1944,0;3.8621,-5.011,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;3.7391,-7.5115,0;-.5934,-9.0358,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;2.4489,-8.7666,0;1.1388,-6.5204,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.1497,-9.5255,0;-.1614,-7.2774,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;2.3665,-6.0175,0;3.3665,-6.0132,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;

Duplicates DB13411_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.sdf

Formula	C₂₆H₂₈ClN₂O
MW	419.97
InChIKey	SAPNXPWPAUFAJU-AGBYOMJQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	4.4294
PSA	24.75
MR	129.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	173.57986
PM7_Total_Energy_ev	-4498.60816
PM7_Electronic_Energy_ev	-42879.50806
PM7_Dipole_Debye	14.18847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.451
PM7_LUMO_Energy_ev	-4.228
PM7_COSMO_Area_square_ang	402.76
PM7_COSMO_Volue_cubic_ang	535.04
PM7_Electron_Affinity_ev	4.228
PM7_Ionization_Energy_ev	10.451
PM7_Energy_Gap_ev	6.223
PM7_Global_Hardness_ev	3.1115
PM7_Global_Softness_ev	0.32138839787883655
PM7_Chemical_Potential_ev	-7.3395
PM7_Electronigativity_ev	7.3395
PM7_Back_Donation_Energy_ev	-0.777875
PM7_Electrophilicity_ev	8.656316929133858
OPENEYE_Name	(~{S})-[2-(4-chlorophenyl)-2-oxo-ethyl]-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-methyl-ammonium
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCC[NH+](C)CC(=O)c4ccc(cc4)Cl
Canonical_SMILES	C[N@H+](CC(=O)c1ccc(cc1)Cl)CCCN1c2ccccc2CCc2c1cccc2
InChI	1/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3/p+1/fC26H28ClN2O/h28H/q+1
InChI_3D	1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,3,4,24,7,8,9,10,20,21,5,6,11,12,26,25,23,14,15,13,18,16,17,19,30,28,27,29/E:(2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(20,21)(24,25)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s3;s4;d5;s6;s5d6;d7;d8;d9s14;d10s15;s11d12;s13;s14;s15s20;;s19;;s24;s24;s16s17s25;s22s23s26;d19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;2.0144,-8.5191,0;1.1403,-7.0204,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;1.1461,-9.0256,0;.272,-7.5268,0;2.0071,-7.5191,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;.2705,-8.532,0;2.8709,-7.0153,0;2.3292,1.193,0;3.3333,1.1944,0;3.8621,-5.011,0;2.8665,-6.0154,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;2.8621,-5.0154,0;3.7391,-7.5115,0;-.5934,-9.0358,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;2.4489,-8.7666,0;1.1388,-6.5204,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;1.1497,-9.5255,0;-.1614,-7.2774,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.8599,-4.511,0;3.8643,-5.511,0;4.3621,-5.0088,0;2.3665,-6.0175,0;3.3665,-6.0132,0;3.3534,-3.0132,0;2.3534,-3.0176,0;2.349,-2.0176,0;3.349,-2.0132,0;3.3578,-4.0132,0;2.3578,-4.0176,0;2.3622,-5.0176,0;
Duplicates	DB13411_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p7.sdf