CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12273_p7 (10027)

Formula C₁₉H₂₁ClNO

MW 314.83

InChIKey DMJWENQHWZZWDF-AJGDFWNPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 4.1323

PSA 24.67

MR 95.6337

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.88895

PM7_Total_Energy_ev -3359.10938

PM7_Electronic_Energy_ev -27057.65552

PM7_Dipole_Debye 13.69799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.933

PM7_LUMO_Energy_ev -3.819

PM7_COSMO_Area_square_ang 317.64

PM7_COSMO_Volue_cubic_ang 377.47

PM7_Electron_Affinity_ev 3.819

PM7_Ionization_Energy_ev 11.933

PM7_Energy_Gap_ev 8.114

PM7_Global_Hardness_ev 4.057

PM7_Global_Softness_ev 0.24648755237860487

PM7_Chemical_Potential_ev -7.876

PM7_Electronigativity_ev 7.876

PM7_Back_Donation_Energy_ev -1.01425

PM7_Electrophilicity_ev 7.6449810204584665

OPENEYE_Name (6~{a}~{S},7~{S},13~{b}~{R})-11-chloro-7-methyl-6,6~{a},7,8,9,13~{b}-hexahydro-5~{H}-naphtho[1,2-a][3]benzazepin-7-ium-12-ol

SMILES c1ccc2c(c1)CCC3C2c4cc(c(cc4CC[NH+]3C)Cl)O

Canonical_SMILES C[N@H+]1CCc2c([C@@H]3[C@@H]1CCc1c3cccc1)cc(c(c2)Cl)O

InChI 1/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/p+1/fC19H21ClNO/h21H/q+1

InChI_3D 1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/p+1/t17-,19+/m0/s1

AuxInfo 1/1/N:19,1,2,3,4,13,15,14,16,6,5,7,10,8,9,12,18,11,17,22,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7;s10;s13;s14;s8s9;s15s17;;s16s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0791,-3.0852,0;.366,-5.035,0;1.5,-.866,0;1,-1.7321,0;.8765,-3.3799,0;1.099,-4.3548,0;-.8121,-3.7653,0;-.5896,-4.7403,0;2.5,-.866,0;2,-4.7887,0;3,-1.7321,0;2.901,-4.3548,0;1.5,-2.5981,0;2.5,-2.5981,0;4.7002,-4.1392,0;3.1235,-3.3799,0;-1.7677,-3.4706,0;-1.3226,-5.4204,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;-.1903,-2.5977,0;.4772,-5.5225,0;2.4132,-.3736,0;2.9698,-.695,0;2.3117,-5.1796,0;1.6883,-5.1796,0;3.383,-1.4107,0;3.383,-2.0534,0;3.401,-4.3548,0;3.0122,-4.8423,0;1.7169,-3.0486,0;2.25,-2.1651,0;4.4832,-4.5897,0;4.9171,-3.6887,0;5.1507,-4.3561,0;-2.1342,-3.8107,0;3.4352,-2.989,0;

Duplicates DB12273_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.sdf

Formula	C₁₉H₂₁ClNO
MW	314.83
InChIKey	DMJWENQHWZZWDF-AJGDFWNPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	4.1323
PSA	24.67
MR	95.6337
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.88895
PM7_Total_Energy_ev	-3359.10938
PM7_Electronic_Energy_ev	-27057.65552
PM7_Dipole_Debye	13.69799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.933
PM7_LUMO_Energy_ev	-3.819
PM7_COSMO_Area_square_ang	317.64
PM7_COSMO_Volue_cubic_ang	377.47
PM7_Electron_Affinity_ev	3.819
PM7_Ionization_Energy_ev	11.933
PM7_Energy_Gap_ev	8.114
PM7_Global_Hardness_ev	4.057
PM7_Global_Softness_ev	0.24648755237860487
PM7_Chemical_Potential_ev	-7.876
PM7_Electronigativity_ev	7.876
PM7_Back_Donation_Energy_ev	-1.01425
PM7_Electrophilicity_ev	7.6449810204584665
OPENEYE_Name	(6~{a}~{S},7~{S},13~{b}~{R})-11-chloro-7-methyl-6,6~{a},7,8,9,13~{b}-hexahydro-5~{H}-naphtho[1,2-a][3]benzazepin-7-ium-12-ol
SMILES	c1ccc2c(c1)CCC3C2c4cc(c(cc4CC[NH+]3C)Cl)O
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]3[C@@H]1CCc1c3cccc1)cc(c(c2)Cl)O
InChI	1/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/p+1/fC19H21ClNO/h21H/q+1
InChI_3D	1S/C19H20ClNO/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21/h2-5,10-11,17,19,22H,6-9H2,1H3/p+1/t17-,19+/m0/s1
AuxInfo	1/1/N:19,1,2,3,4,13,15,14,16,6,5,7,10,8,9,12,18,11,17,22,20,21/F:m/rA:43cCCCCCCCCCCCCCCCCCCCN+OClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;d6s9;s5;s6d11;s7;s10;s13;s14;s8s9;s15s17;;s16s18s19;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s21;s20;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;-.0791,-3.0852,0;.366,-5.035,0;1.5,-.866,0;1,-1.7321,0;.8765,-3.3799,0;1.099,-4.3548,0;-.8121,-3.7653,0;-.5896,-4.7403,0;2.5,-.866,0;2,-4.7887,0;3,-1.7321,0;2.901,-4.3548,0;1.5,-2.5981,0;2.5,-2.5981,0;4.7002,-4.1392,0;3.1235,-3.3799,0;-1.7677,-3.4706,0;-1.3226,-5.4204,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;-.1903,-2.5977,0;.4772,-5.5225,0;2.4132,-.3736,0;2.9698,-.695,0;2.3117,-5.1796,0;1.6883,-5.1796,0;3.383,-1.4107,0;3.383,-2.0534,0;3.401,-4.3548,0;3.0122,-4.8423,0;1.7169,-3.0486,0;2.25,-2.1651,0;4.4832,-4.5897,0;4.9171,-3.6887,0;5.1507,-4.3561,0;-2.1342,-3.8107,0;3.4352,-2.989,0;
Duplicates	DB12273_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12273_p7.sdf