CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09003_s0_p0_t1 (8641)

Formula C₂₈H₃₉ClN₄O

MW 483.1

InChIKey QAZKXHSIKKNOHH-COKICWCRNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.43

logP 5.8421

PSA 55.21

MR 153.406

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 336.04427

PM7_Total_Energy_ev -5257.42392

PM7_Electronic_Energy_ev -55746.84417

PM7_Dipole_Debye 33.40362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.435

PM7_LUMO_Energy_ev -7.138

PM7_COSMO_Area_square_ang 461.4

PM7_COSMO_Volue_cubic_ang 605.75

PM7_Electron_Affinity_ev 7.138

PM7_Ionization_Energy_ev 12.435

PM7_Energy_Gap_ev 5.297

PM7_Global_Hardness_ev 2.6485

PM7_Global_Softness_ev 0.37757221068529356

PM7_Chemical_Potential_ev -9.7865

PM7_Electronigativity_ev 9.7865

PM7_Back_Donation_Energy_ev -0.662125

PM7_Electrophilicity_ev 18.081099159901832

OPENEYE_Name 1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide

SMILES c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)Cl

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@](CC1)(C(=O)N)[NH+]1CCCCC1)c1ccccc1CC2

InChI 1/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2/fC28H39ClN4O/h31-32H,30H2/q+2

InChI_3D 1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2

AuxInfo 1/1/N:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,30,32,31,29,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s10s11s27;s13;s21s22s25;s23s24s28;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;s24;s26;s26;s27;s27;s28;s28;s30;s30;s31;s32;/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;4.1803,-9.0471,0;2.3292,1.193,0;3.3333,1.1944,0;7.19,-9.1274,0;6.2063,-9.3073,0;7.5316,-8.1875,0;4.5062,-6.3563,0;3.1843,-7.4799,0;5.5575,-8.5395,0;6.8828,-7.4197,0;3.8552,-5.5904,0;2.5333,-6.714,0;4.1675,-7.2972,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;3.3179,-9.5535,0;5.8925,-7.5918,0;2.8654,-5.7654,0;5.0499,-9.5408,0;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;7.6826,-9.213,0;7.1922,-9.6274,0;6.3798,-9.7762,0;5.7744,-9.5592,0;7.852,-7.8037,0;7.9649,-8.4368,0;4.9404,-6.6044,0;4.8256,-5.9715,0;2.7531,-7.7331,0;3.3592,-7.9483,0;5.2382,-8.9242,0;5.1227,-8.2926,0;6.712,-6.9497,0;7.3154,-7.1691,0;4.2871,-5.3385,0;3.6831,-5.1209,0;2.0977,-6.4685,0;2.2151,-7.0997,0;2.3534,-3.0176,0;3.3534,-3.0132,0;2.349,-2.0176,0;3.349,-2.0132,0;2.3578,-4.0176,0;3.3578,-4.0132,0;2.8831,-9.3066,0;3.3216,-10.0534,0;5.8918,-7.0918,0;2.3723,-5.6826,0;

Duplicates DB09003_s0_p0_t1;DB09003_s0_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.sdf

Formula	C₂₈H₃₉ClN₄O
MW	483.1
InChIKey	QAZKXHSIKKNOHH-COKICWCRNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.43
logP	5.8421
PSA	55.21
MR	153.406
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	336.04427
PM7_Total_Energy_ev	-5257.42392
PM7_Electronic_Energy_ev	-55746.84417
PM7_Dipole_Debye	33.40362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.435
PM7_LUMO_Energy_ev	-7.138
PM7_COSMO_Area_square_ang	461.4
PM7_COSMO_Volue_cubic_ang	605.75
PM7_Electron_Affinity_ev	7.138
PM7_Ionization_Energy_ev	12.435
PM7_Energy_Gap_ev	5.297
PM7_Global_Hardness_ev	2.6485
PM7_Global_Softness_ev	0.37757221068529356
PM7_Chemical_Potential_ev	-9.7865
PM7_Electronigativity_ev	9.7865
PM7_Back_Donation_Energy_ev	-0.662125
PM7_Electrophilicity_ev	18.081099159901832
OPENEYE_Name	1-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ium-1-yl-piperidin-1-ium-4-carboxamide
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+]4CCC(CC4)(C(=O)N)[NH+]5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@](CC1)(C(=O)N)[NH+]1CCCCC1)c1ccccc1CC2
InChI	1/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2/fC28H39ClN4O/h31-32H,30H2/q+2
InChI_3D	1S/C28H37ClN4O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34)/p+2
AuxInfo	1/1/N:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,30,32,31,29,33/E:(4,5)(13,14)(16,17)(19,20)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4;d5s8;s7d9;s6d7;;s8;s9s14;;s16;s16;;;s17;s18;s19;s20;s13s19s20;;s26;s26;s10s11s27;s13;s21s22s25;s23s24s28;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;s24;s26;s26;s27;s27;s28;s28;s30;s30;s31;s32;/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;4.1803,-9.0471,0;2.3292,1.193,0;3.3333,1.1944,0;7.19,-9.1274,0;6.2063,-9.3073,0;7.5316,-8.1875,0;4.5062,-6.3563,0;3.1843,-7.4799,0;5.5575,-8.5395,0;6.8828,-7.4197,0;3.8552,-5.5904,0;2.5333,-6.714,0;4.1675,-7.2972,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;2.8446,-1.0154,0;3.3179,-9.5535,0;5.8925,-7.5918,0;2.8654,-5.7654,0;5.0499,-9.5408,0;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;7.6826,-9.213,0;7.1922,-9.6274,0;6.3798,-9.7762,0;5.7744,-9.5592,0;7.852,-7.8037,0;7.9649,-8.4368,0;4.9404,-6.6044,0;4.8256,-5.9715,0;2.7531,-7.7331,0;3.3592,-7.9483,0;5.2382,-8.9242,0;5.1227,-8.2926,0;6.712,-6.9497,0;7.3154,-7.1691,0;4.2871,-5.3385,0;3.6831,-5.1209,0;2.0977,-6.4685,0;2.2151,-7.0997,0;2.3534,-3.0176,0;3.3534,-3.0132,0;2.349,-2.0176,0;3.349,-2.0132,0;2.3578,-4.0176,0;3.3578,-4.0132,0;2.8831,-9.3066,0;3.3216,-10.0534,0;5.8918,-7.0918,0;2.3723,-5.6826,0;
Duplicates	DB09003_s0_p0_t1;DB09003_s0_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p0_t1.sdf