CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09003_s0_p7_t0 (8642)

Formula C₂₈H₃₉ClN₄O

MW 483.1

InChIKey QAZKXHSIKKNOHH-RWDZVUMVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 7

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 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 6.2915

PSA 56.2

MR 155.661

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 348.63298

PM7_Total_Energy_ev -5256.71131

PM7_Electronic_Energy_ev -57357.71349

PM7_Dipole_Debye 17.6371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.817

PM7_LUMO_Energy_ev -7.222

PM7_COSMO_Area_square_ang 439.67

PM7_COSMO_Volue_cubic_ang 609.78

PM7_Electron_Affinity_ev 7.222

PM7_Ionization_Energy_ev 12.817

PM7_Energy_Gap_ev 5.595

PM7_Global_Hardness_ev 2.7975

PM7_Global_Softness_ev 0.3574620196604111

PM7_Chemical_Potential_ev -10.0195

PM7_Electronigativity_ev 10.0195

PM7_Back_Donation_Energy_ev -0.699375

PM7_Electrophilicity_ev 17.942874039320824

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-carboximidic acid

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

Canonical_SMILES Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@](CC1)(C(=N)O)[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/h30-32,34H/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:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,29,32,31,30,33/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;w13;s10s11s27;s21s22s25;s23s24s28;s13;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;s29;s33;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;1.5795,-9.0585,0;2.3292,1.193,0;3.3333,1.1944,0;-1.8879,-6.6155,0;-1.0241,-6.1118,0;-1.8894,-7.6156,0;1.2299,-6.3706,0;2.5617,-7.4827,0;-.1528,-6.6131,0;-1.0182,-8.1169,0;1.8741,-5.5991,0;3.2059,-6.7111,0;1.5769,-7.3085,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;.7142,-9.5598,0;2.8446,-1.0154,0;-.1455,-7.6183,0;2.8654,-5.7654,0;2.4462,-9.5573,0;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;-2.3803,-6.7026,0;-2.0601,-6.1461,0;-1.3467,-5.7298,0;-.7036,-5.728,0;-2.0602,-8.0855,0;-2.3818,-7.5285,0;.798,-6.6225,0;.9072,-5.9887,0;2.995,-7.732,0;2.3909,-7.9526,0;.0166,-6.1427,0;.34,-6.6973,0;-.6978,-8.5008,0;-1.3398,-8.4998,0;1.44,-5.351,0;2.0422,-5.1281,0;3.6393,-6.4617,0;3.5275,-7.094,0;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;.7149,-10.0598,0;2.4469,-10.0573,0;.0253,-8.0882,0;3.3578,-5.6783,0;

Duplicates DB09003_s0_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.sdf

Formula	C₂₈H₃₉ClN₄O
MW	483.1
InChIKey	QAZKXHSIKKNOHH-RWDZVUMVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	7
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	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	6.2915
PSA	56.2
MR	155.661
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	348.63298
PM7_Total_Energy_ev	-5256.71131
PM7_Electronic_Energy_ev	-57357.71349
PM7_Dipole_Debye	17.6371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.817
PM7_LUMO_Energy_ev	-7.222
PM7_COSMO_Area_square_ang	439.67
PM7_COSMO_Volue_cubic_ang	609.78
PM7_Electron_Affinity_ev	7.222
PM7_Ionization_Energy_ev	12.817
PM7_Energy_Gap_ev	5.595
PM7_Global_Hardness_ev	2.7975
PM7_Global_Softness_ev	0.3574620196604111
PM7_Chemical_Potential_ev	-10.0195
PM7_Electronigativity_ev	10.0195
PM7_Back_Donation_Energy_ev	-0.699375
PM7_Electrophilicity_ev	17.942874039320824
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-carboximidic acid
SMILES	c1ccc2c(c1)CCc3ccc(cc3N2CCC[NH+]4CCC(CC4)(C(=N)O)[NH+]5CCCCC5)Cl
Canonical_SMILES	Clc1ccc2c(c1)N(CCC[N@@H+]1CC[C@@](CC1)(C(=N)O)[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/h30-32,34H/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:16,1,2,17,18,26,3,5,14,15,4,6,19,20,28,21,22,27,23,24,7,8,9,12,10,11,13,25,34,29,32,31,30,33/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;w13;s10s11s27;s21s22s25;s23s24s28;s13;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;s29;s33;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;1.5795,-9.0585,0;2.3292,1.193,0;3.3333,1.1944,0;-1.8879,-6.6155,0;-1.0241,-6.1118,0;-1.8894,-7.6156,0;1.2299,-6.3706,0;2.5617,-7.4827,0;-.1528,-6.6131,0;-1.0182,-8.1169,0;1.8741,-5.5991,0;3.2059,-6.7111,0;1.5769,-7.3085,0;2.8534,-3.0154,0;2.849,-2.0154,0;2.8578,-4.0154,0;.7142,-9.5598,0;2.8446,-1.0154,0;-.1455,-7.6183,0;2.8654,-5.7654,0;2.4462,-9.5573,0;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;-2.3803,-6.7026,0;-2.0601,-6.1461,0;-1.3467,-5.7298,0;-.7036,-5.728,0;-2.0602,-8.0855,0;-2.3818,-7.5285,0;.798,-6.6225,0;.9072,-5.9887,0;2.995,-7.732,0;2.3909,-7.9526,0;.0166,-6.1427,0;.34,-6.6973,0;-.6978,-8.5008,0;-1.3398,-8.4998,0;1.44,-5.351,0;2.0422,-5.1281,0;3.6393,-6.4617,0;3.5275,-7.094,0;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;.7149,-10.0598,0;2.4469,-10.0573,0;.0253,-8.0882,0;3.3578,-5.6783,0;
Duplicates	DB09003_s0_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09003_s0_p7_t0.sdf