CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00800_s0_p0 (904)

Formula C₁₆H₁₆ClNO₃

MW 305.76

InChIKey TVURRHSHRRELCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.0632

PSA 72.72

MR 86.1567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.76664

PM7_Total_Energy_ev -3519.48928

PM7_Electronic_Energy_ev -25137.63345

PM7_Dipole_Debye 2.58939

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 294.82

PM7_COSMO_Volue_cubic_ang 341.71

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.384

PM7_Global_Hardness_ev 4.192

PM7_Global_Softness_ev 0.2385496183206107

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.048

PM7_Electrophilicity_ev 2.680949546755725

OPENEYE_Name (1~{S})-6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol

SMILES c1cc(ccc1C2c3cc(c(c(c3CCNC2)Cl)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CNCCc2c1cc(O)c(c2Cl)O

InChI 1/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

InChI_3D 1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m0/s1

AuxInfo 1/0/N:1,2,3,4,13,14,5,15,6,9,8,7,16,10,12,11,21,17,18,19,20/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;s3d4;s5;d10;d8s11;s8;s13;;s6s7s15;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.3248,2.7935,0;1.2397,3.5435,0;-.7593,3.6999,0;.8052,4.4499,0;3.0895,1.006,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-.1965,4.5327,0;3.9596,.4979,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-.6288,5.4345,0;4.8276,.9945,0;4.8206,-1.0112,0;3.0794,-2.0052,0;-.6066,2.3805,0;1.7382,3.5045,0;-1.2579,3.7367,0;1.0888,4.8617,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.5,.0004,0;-1.1273,5.4727,0;4.8295,1.4945,0;5.2547,-.7631,0;

Duplicates DB00800_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.sdf

Formula	C₁₆H₁₆ClNO₃
MW	305.76
InChIKey	TVURRHSHRRELCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.0632
PSA	72.72
MR	86.1567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.76664
PM7_Total_Energy_ev	-3519.48928
PM7_Electronic_Energy_ev	-25137.63345
PM7_Dipole_Debye	2.58939
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	294.82
PM7_COSMO_Volue_cubic_ang	341.71
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.384
PM7_Global_Hardness_ev	4.192
PM7_Global_Softness_ev	0.2385496183206107
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.048
PM7_Electrophilicity_ev	2.680949546755725
OPENEYE_Name	(1~{S})-6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol
SMILES	c1cc(ccc1C2c3cc(c(c(c3CCNC2)Cl)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CNCCc2c1cc(O)c(c2Cl)O
InChI	1/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2
InChI_3D	1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m0/s1
AuxInfo	1/0/N:1,2,3,4,13,14,5,15,6,9,8,7,16,10,12,11,21,17,18,19,20/E:(1,2)(3,4)/rA:37cCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;d5;s7;s3d4;s5;d10;d8s11;s8;s13;;s6s7s15;s14s15;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;/rC:-.3248,2.7935,0;1.2397,3.5435,0;-.7593,3.6999,0;.8052,4.4499,0;3.0895,1.006,0;.6725,2.7199,0;2.222,.5029,0;2.2192,-.5026,0;-.1965,4.5327,0;3.9596,.4979,0;3.9567,-.5076,0;3.0837,-1.0052,0;1.4241,-1.1362,0;.436,-.9143,0;.4384,.9159,0;1.429,1.1418,0;;-.6288,5.4345,0;4.8276,.9945,0;4.8206,-1.0112,0;3.0794,-2.0052,0;-.6066,2.3805,0;1.7382,3.5045,0;-1.2579,3.7367,0;1.0888,4.8617,0;3.0903,1.506,0;1.8153,-1.4476,0;1.2082,-1.5872,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.821,1.4522,0;-.5,.0004,0;-1.1273,5.4727,0;4.8295,1.4945,0;5.2547,-.7631,0;
Duplicates	DB00800_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p0.sdf