CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00800_s0_p7 (905)

Formula C₁₆H₁₇ClNO₃

MW 306.77

InChIKey TVURRHSHRRELCG-ZZLMYHRJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.41

logP 3.2774

PSA 77.3

MR 87.1194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.88039

PM7_Total_Energy_ev -3526.74508

PM7_Electronic_Energy_ev -25559.53809

PM7_Dipole_Debye 10.92546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.944

PM7_LUMO_Energy_ev -3.643

PM7_COSMO_Area_square_ang 296.69

PM7_COSMO_Volue_cubic_ang 343.9

PM7_Electron_Affinity_ev 3.643

PM7_Ionization_Energy_ev 11.944

PM7_Energy_Gap_ev 8.301

PM7_Global_Hardness_ev 4.1505

PM7_Global_Softness_ev 0.24093482712926154

PM7_Chemical_Potential_ev -7.7935

PM7_Electronigativity_ev 7.7935

PM7_Back_Donation_Energy_ev -1.037625

PM7_Electrophilicity_ev 7.3170271352849054

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

SMILES c1cc(ccc1C2c3cc(c(c(c3CC[NH2+]C2)Cl)O)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1C[NH2+]CCc2c1cc(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/p+1/fC16H17ClNO3/h18H/q+1

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/p+1/t13-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/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;s17;/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;-.3915,-.3111,0;-1.1273,5.4727,0;4.8295,1.4945,0;5.2547,-.7631,0;-.391,.3116,0;

Duplicates DB00800_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.sdf

Formula	C₁₆H₁₇ClNO₃
MW	306.77
InChIKey	TVURRHSHRRELCG-ZZLMYHRJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.41
logP	3.2774
PSA	77.3
MR	87.1194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.88039
PM7_Total_Energy_ev	-3526.74508
PM7_Electronic_Energy_ev	-25559.53809
PM7_Dipole_Debye	10.92546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.944
PM7_LUMO_Energy_ev	-3.643
PM7_COSMO_Area_square_ang	296.69
PM7_COSMO_Volue_cubic_ang	343.9
PM7_Electron_Affinity_ev	3.643
PM7_Ionization_Energy_ev	11.944
PM7_Energy_Gap_ev	8.301
PM7_Global_Hardness_ev	4.1505
PM7_Global_Softness_ev	0.24093482712926154
PM7_Chemical_Potential_ev	-7.7935
PM7_Electronigativity_ev	7.7935
PM7_Back_Donation_Energy_ev	-1.037625
PM7_Electrophilicity_ev	7.3170271352849054
OPENEYE_Name	(1~{S})-6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepin-3-ium-7,8-diol
SMILES	c1cc(ccc1C2c3cc(c(c(c3CC[NH2+]C2)Cl)O)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1C[NH2+]CCc2c1cc(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/p+1/fC16H17ClNO3/h18H/q+1
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/p+1/t13-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:38cCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHH/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;s17;/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;-.3915,-.3111,0;-1.1273,5.4727,0;4.8295,1.4945,0;5.2547,-.7631,0;-.391,.3116,0;
Duplicates	DB00800_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00800_s0_p7.sdf