CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06216_s0_p7 (5731)

Formula C₁₇H₁₇ClNO

MW 286.78

InChIKey VSWBSWWIRNCQIJ-ZFQQFANUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 4.4106

PSA 13.67

MR 85.8667

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 155.09634

PM7_Total_Energy_ev -3058.75595

PM7_Electronic_Energy_ev -23057.30289

PM7_Dipole_Debye 12.99003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.224

PM7_LUMO_Energy_ev -3.678

PM7_COSMO_Area_square_ang 290.23

PM7_COSMO_Volue_cubic_ang 333.65

PM7_Electron_Affinity_ev 3.678

PM7_Ionization_Energy_ev 12.224

PM7_Energy_Gap_ev 8.546

PM7_Global_Hardness_ev 4.273

PM7_Global_Softness_ev 0.23402761525860052

PM7_Chemical_Potential_ev -7.951

PM7_Electronigativity_ev 7.951

PM7_Back_Donation_Energy_ev -1.06825

PM7_Electrophilicity_ev 7.397425813245963

OPENEYE_Name (2~{S},4~{S},6~{R})-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7(12),8,10,14,16-hexaene

SMILES c1ccc2c(c1)C3C[NH+](CC3c4cc(ccc4O2)Cl)C

Canonical_SMILES Clc1ccc2c(c1)[C@@H]1C[N@H+](C[C@@H]1c1c(O2)cccc1)C

InChI 1/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/fC17H17ClNO/h19H/q+1

InChI_3D 1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15+/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,6,5,7,13,14,12,8,9,15,16,10,11,20,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s8s13;s9s14s15;;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:-.2325,.9867,0;;.5073,1.6788,0;.9721,-.2946,0;4.2662,-.257,0;5.2231,.0493,0;4.6873,1.7094,0;1.4726,1.3883,0;3.7346,1.3965,0;1.7051,.4016,0;3.5241,.4133,0;5.4337,1.0325,0;1.7865,3.1377,0;3.4119,3.1377,0;2.0979,2.1784,0;3.1014,2.1823,0;3.77,5.0288,0;2.5991,3.7282,0;2.6189,-.0271,0;6.3855,1.3391,0;-.7111,1.1314,0;-.3645,-.3423,0;.3934,2.1656,0;1.0874,-.7811,0;4.1608,-.7458,0;5.5937,-.2864,0;4.7914,2.1985,0;1.3297,2.9344,0;1.5365,3.5707,0;3.6619,3.5707,0;3.8687,2.9343,0;2.3166,1.7287,0;3.5931,2.2728,0;3.3984,5.3633,0;4.1046,5.4003,0;4.1416,4.6942,0;2.2645,4.0997,0;

Duplicates DB06216_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.sdf

Formula	C₁₇H₁₇ClNO
MW	286.78
InChIKey	VSWBSWWIRNCQIJ-ZFQQFANUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	4.4106
PSA	13.67
MR	85.8667
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	155.09634
PM7_Total_Energy_ev	-3058.75595
PM7_Electronic_Energy_ev	-23057.30289
PM7_Dipole_Debye	12.99003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.224
PM7_LUMO_Energy_ev	-3.678
PM7_COSMO_Area_square_ang	290.23
PM7_COSMO_Volue_cubic_ang	333.65
PM7_Electron_Affinity_ev	3.678
PM7_Ionization_Energy_ev	12.224
PM7_Energy_Gap_ev	8.546
PM7_Global_Hardness_ev	4.273
PM7_Global_Softness_ev	0.23402761525860052
PM7_Chemical_Potential_ev	-7.951
PM7_Electronigativity_ev	7.951
PM7_Back_Donation_Energy_ev	-1.06825
PM7_Electrophilicity_ev	7.397425813245963
OPENEYE_Name	(2~{S},4~{S},6~{R})-9-chloro-4-methyl-13-oxa-4-azoniatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),7(12),8,10,14,16-hexaene
SMILES	c1ccc2c(c1)C3C[NH+](CC3c4cc(ccc4O2)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)[C@@H]1C[N@H+](C[C@@H]1c1c(O2)cccc1)C
InChI	1/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/fC17H17ClNO/h19H/q+1
InChI_3D	1S/C17H16ClNO/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19/h2-8,14-15H,9-10H2,1H3/p+1/t14-,15+/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,6,5,7,13,14,12,8,9,15,16,10,11,20,18,19/F:m/rA:37cCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;;;s8s13;s9s14s15;;s13s14s17;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;/rC:-.2325,.9867,0;;.5073,1.6788,0;.9721,-.2946,0;4.2662,-.257,0;5.2231,.0493,0;4.6873,1.7094,0;1.4726,1.3883,0;3.7346,1.3965,0;1.7051,.4016,0;3.5241,.4133,0;5.4337,1.0325,0;1.7865,3.1377,0;3.4119,3.1377,0;2.0979,2.1784,0;3.1014,2.1823,0;3.77,5.0288,0;2.5991,3.7282,0;2.6189,-.0271,0;6.3855,1.3391,0;-.7111,1.1314,0;-.3645,-.3423,0;.3934,2.1656,0;1.0874,-.7811,0;4.1608,-.7458,0;5.5937,-.2864,0;4.7914,2.1985,0;1.3297,2.9344,0;1.5365,3.5707,0;3.6619,3.5707,0;3.8687,2.9343,0;2.3166,1.7287,0;3.5931,2.2728,0;3.3984,5.3633,0;4.1046,5.4003,0;4.1416,4.6942,0;2.2645,4.0997,0;
Duplicates	DB06216_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06216_s0_p7.sdf