CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13676_s0_p0 (11453)

Formula C₂₈H₃₅ClN₄O

MW 479.06

InChIKey PXUIZULXJVRBPC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 34

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 5.0128

PSA 38.82

MR 153.376

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.53656

PM7_Total_Energy_ev -5218.30988

PM7_Electronic_Energy_ev -54570.34531

PM7_Dipole_Debye 2.33131

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.965

PM7_LUMO_Energy_ev -0.08

PM7_COSMO_Area_square_ang 439.37

PM7_COSMO_Volue_cubic_ang 592.73

PM7_Electron_Affinity_ev 0.08

PM7_Ionization_Energy_ev 7.965

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.0225

PM7_Electronigativity_ev 4.0225

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.0520616677235255

OPENEYE_Name (4~{S},8~{a}~{S})-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8~{a}-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCCN4CCC5(C(=O)NC6N5CCCC6)CC4)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCCN1CCC3(CC1)C(=O)N[C@H]1N3CCCC1)c1ccccc1CC2

InChI 1/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/f/h30H

InChI_3D 1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/t26-/m0/s1

AuxInfo 1/1/N:1,2,16,17,26,3,5,18,14,15,4,6,19,20,28,27,21,22,23,7,8,9,12,10,11,24,13,25,34,29,31,30,32,33/E:(13,14)(18,19)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s19;s20;s18;s13s19s20;;s26;s26;s13s24;s10s11s27;s22s23s28;s21s24s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s28;s29;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;3.6825,-7.5996,0;2.3292,1.193,0;3.3333,1.1944,0;.7328,-9.0988,0;.4196,-8.1491,0;1.7118,-9.3024,0;3.7347,-6.5115,0;2.0027,-6.5191,0;1.0854,-7.4031,0;3.7304,-5.5116,0;1.9983,-5.5192,0;2.3777,-8.5564,0;2.8709,-7.0153,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;3.3777,-8.552,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.0645,-7.6067,0;4.6322,-7.2864,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.7175,-9.5986,0;.2379,-9.1706,0;-.0209,-8.3858,0;.11,-7.7565,0;2.137,-9.5655,0;1.5265,-9.7668,0;4.2268,-6.4226,0;3.9078,-6.9806,0;1.8338,-6.9897,0;1.5099,-6.4345,0;.6603,-7.14,0;1.2707,-6.9386,0;3.8993,-5.041,0;4.2231,-5.5962,0;1.5063,-5.6081,0;1.8253,-5.0501,0;2.5831,-9.0122,0;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;3.6733,-8.9552,0;

Duplicates DB13676_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.sdf

Formula	C₂₈H₃₅ClN₄O
MW	479.06
InChIKey	PXUIZULXJVRBPC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	34
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	5.0128
PSA	38.82
MR	153.376
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.53656
PM7_Total_Energy_ev	-5218.30988
PM7_Electronic_Energy_ev	-54570.34531
PM7_Dipole_Debye	2.33131
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.965
PM7_LUMO_Energy_ev	-0.08
PM7_COSMO_Area_square_ang	439.37
PM7_COSMO_Volue_cubic_ang	592.73
PM7_Electron_Affinity_ev	0.08
PM7_Ionization_Energy_ev	7.965
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.0225
PM7_Electronigativity_ev	4.0225
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.0520616677235255
OPENEYE_Name	(4~{S},8~{a}~{S})-1'-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8~{a}-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCCN4CCC5(C(=O)NC6N5CCCC6)CC4)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCCN1CCC3(CC1)C(=O)N[C@H]1N3CCCC1)c1ccccc1CC2
InChI	1/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/f/h30H
InChI_3D	1S/C28H35ClN4O/c29-23-12-11-22-10-9-21-6-1-2-7-24(21)32(25(22)20-23)16-5-15-31-18-13-28(14-19-31)27(34)30-26-8-3-4-17-33(26)28/h1-2,6-7,11-12,20,26H,3-5,8-10,13-19H2,(H,30,34)/t26-/m0/s1
AuxInfo	1/1/N:1,2,16,17,26,3,5,18,14,15,4,6,19,20,28,27,21,22,23,7,8,9,12,10,11,24,13,25,34,29,31,30,32,33/E:(13,14)(18,19)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s19;s20;s18;s13s19s20;;s26;s26;s13s24;s10s11s27;s22s23s28;s21s24s25;d13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s26;s26;s27;s27;s28;s28;s29;/rC:;.2313,-.9837,0;.7377,.6898,0;4.9146,.7195,0;1.2003,-1.2778,0;5.6612,.0428,0;4.4941,-1.2472,0;1.6999,.3997,0;3.962,.4062,0;1.9312,-.584,0;3.7517,-.5772,0;5.451,-.9405,0;3.6825,-7.5996,0;2.3292,1.193,0;3.3333,1.1944,0;.7328,-9.0988,0;.4196,-8.1491,0;1.7118,-9.3024,0;3.7347,-6.5115,0;2.0027,-6.5191,0;1.0854,-7.4031,0;3.7304,-5.5116,0;1.9983,-5.5192,0;2.3777,-8.5564,0;2.8709,-7.0153,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;3.3777,-8.552,0;2.8446,-1.0154,0;2.8621,-5.0154,0;2.0645,-7.6067,0;4.6322,-7.2864,0;6.1924,-1.6115,0;-.4785,.1449,0;-.1333,-1.3258,0;.6239,1.1767,0;5.0185,1.2086,0;1.3154,-1.7644,0;6.1371,.1963,0;4.3889,-1.736,0;1.8782,1.409,0;2.4396,1.6807,0;3.2216,1.6818,0;3.7837,1.4116,0;.7175,-9.5986,0;.2379,-9.1706,0;-.0209,-8.3858,0;.11,-7.7565,0;2.137,-9.5655,0;1.5265,-9.7668,0;4.2268,-6.4226,0;3.9078,-6.9806,0;1.8338,-6.9897,0;1.5099,-6.4345,0;.6603,-7.14,0;1.2707,-6.9386,0;3.8993,-5.041,0;4.2231,-5.5962,0;1.5063,-5.6081,0;1.8253,-5.0501,0;2.5831,-9.0122,0;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;3.6733,-8.9552,0;
Duplicates	DB13676_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13676_s0_p0.sdf