CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13411_p0 (11156)

Formula C₂₆H₂₇ClN₂O

MW 418.97

InChIKey SAPNXPWPAUFAJU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.64

logP 5.8465

PSA 23.55

MR 128.49

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.41989

PM7_Total_Energy_ev -4491.28537

PM7_Electronic_Energy_ev -43003.33237

PM7_Dipole_Debye 4.38894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.901

PM7_LUMO_Energy_ev -0.781

PM7_COSMO_Area_square_ang 392.53

PM7_COSMO_Volue_cubic_ang 527.92

PM7_Electron_Affinity_ev 0.781

PM7_Ionization_Energy_ev 7.901

PM7_Energy_Gap_ev 7.12

PM7_Global_Hardness_ev 3.56

PM7_Global_Softness_ev 0.2808988764044944

PM7_Chemical_Potential_ev -4.341

PM7_Electronigativity_ev 4.341

PM7_Back_Donation_Energy_ev -0.89

PM7_Electrophilicity_ev 2.646668679775281

OPENEYE_Name 1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-amino]ethanone

SMILES c1ccc2c(c1)CCc3ccccc3N2CCCN(C)CC(=O)c4ccc(cc4)Cl

Canonical_SMILES CN(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

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

AuxInfo 1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;-.5961,-6.0331,0;.2648,-4.5267,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;-1.4688,-5.5343,0;-.6079,-4.028,0;.2663,-5.5268,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;-1.4792,-4.5292,0;1.1345,-6.023,0;2.3292,1.193,0;3.3333,1.1944,0;3.7304,-5.5116,0;1.9983,-5.5192,0;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;1.1389,-7.0229,0;-2.3474,-4.033,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.5932,-6.5331,0;.6971,-4.2755,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;-1.9,-5.7875,0;-.6086,-3.528,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.9785,-5.0775,0;3.4823,-5.9457,0;4.1645,-5.7597,0;1.7464,-5.0872,0;2.2502,-5.9511,0;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;

Duplicates DB13411_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.sdf

Formula	C₂₆H₂₇ClN₂O
MW	418.97
InChIKey	SAPNXPWPAUFAJU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.64
logP	5.8465
PSA	23.55
MR	128.49
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.41989
PM7_Total_Energy_ev	-4491.28537
PM7_Electronic_Energy_ev	-43003.33237
PM7_Dipole_Debye	4.38894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.901
PM7_LUMO_Energy_ev	-0.781
PM7_COSMO_Area_square_ang	392.53
PM7_COSMO_Volue_cubic_ang	527.92
PM7_Electron_Affinity_ev	0.781
PM7_Ionization_Energy_ev	7.901
PM7_Energy_Gap_ev	7.12
PM7_Global_Hardness_ev	3.56
PM7_Global_Softness_ev	0.2808988764044944
PM7_Chemical_Potential_ev	-4.341
PM7_Electronigativity_ev	4.341
PM7_Back_Donation_Energy_ev	-0.89
PM7_Electrophilicity_ev	2.646668679775281
OPENEYE_Name	1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methyl-amino]ethanone
SMILES	c1ccc2c(c1)CCc3ccccc3N2CCCN(C)CC(=O)c4ccc(cc4)Cl
Canonical_SMILES	CN(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
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
AuxInfo	1/0/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)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;5.6612,.0428,0;.2313,-.9837,0;5.451,-.9405,0;-.5961,-6.0331,0;.2648,-4.5267,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;4.4941,-1.2472,0;-1.4688,-5.5343,0;-.6079,-4.028,0;.2663,-5.5268,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;-1.4792,-4.5292,0;1.1345,-6.023,0;2.3292,1.193,0;3.3333,1.1944,0;3.7304,-5.5116,0;1.9983,-5.5192,0;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;1.1389,-7.0229,0;-2.3474,-4.033,0;-.4785,.1449,0;6.1371,.1963,0;-.1333,-1.3258,0;5.8217,-1.276,0;-.5932,-6.5331,0;.6971,-4.2755,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;4.3889,-1.736,0;-1.9,-5.7875,0;-.6086,-3.528,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;3.9785,-5.0775,0;3.4823,-5.9457,0;4.1645,-5.7597,0;1.7464,-5.0872,0;2.2502,-5.9511,0;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;
Duplicates	DB13411_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13411_p0.sdf