CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194801_p0_t1 (2537438)

Formula C₂₁H₁₇Cl₂N₂O

MW 384.28

InChIKey PTBXBVHCCZVTIJ-ICSXHZOWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.47

logP 6.5527

PSA 45.11

MR 112.012

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 184.76029

PM7_Total_Energy_ev -4002.90107

PM7_Electronic_Energy_ev -30680.38058

PM7_Dipole_Debye 6.91901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.924

PM7_LUMO_Energy_ev -4.871

PM7_COSMO_Area_square_ang 389.9

PM7_COSMO_Volue_cubic_ang 432.01

PM7_Electron_Affinity_ev 4.871

PM7_Ionization_Energy_ev 11.924

PM7_Energy_Gap_ev 7.053

PM7_Global_Hardness_ev 3.5265

PM7_Global_Softness_ev 0.2835672763363108

PM7_Chemical_Potential_ev -8.3975

PM7_Electronigativity_ev 8.3975

PM7_Back_Donation_Energy_ev -0.881625

PM7_Electrophilicity_ev 9.99829948248972

OPENEYE_Name (~{Z})-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)-[2-(4-chlorophenyl)ethyl]ammonium

SMILES c1ccc2c(c1)NC(=[NH+]CCc3ccc(cc3)Cl)c4cc(ccc4O2)Cl

Canonical_SMILES Clc1ccc2c(c1)/C(=[NH]/CCc1ccc(cc1)Cl)/Nc1c(O2)cccc1

InChI 1/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)/p+1/fC21H17Cl2N2O/h24-25H/q+1

InChI_3D 1S/C21H17Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13,24-25H,11-12H2/b24-21-

AuxInfo 1/1/N:1,2,5,6,3,4,8,9,10,7,20,21,11,13,17,18,12,14,15,16,19,25,26,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s11;s3d4;d5;s7d12;d6s14;s8d9;s10d11;s12;s13;s20;s14s19;w19s21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;/rC:;.2313,-.9837,0;1.0777,4.4948,0;2.5105,5.4732,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.5109,5.3249,0;1.9437,6.3033,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;2.0747,4.5731,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.941,6.2334,0;5.6612,.0428,0;3.3333,1.1944,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;3.7665,2.0957,0;2.8446,-1.0154,0;.377,7.0592,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.8618,4.0438,0;3.0092,5.5102,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;.0124,5.2857,0;2.1616,6.7533,0;5.8217,-1.276,0;5.0185,1.2086,0;3.0515,4.0293,0;2.2257,3.4654,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;

Duplicates CHEMBL5194801_p0_t1;CHEMBL5194801_p7_t0;CHEMBL5194801_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.sdf

Formula	C₂₁H₁₇Cl₂N₂O
MW	384.28
InChIKey	PTBXBVHCCZVTIJ-ICSXHZOWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.47
logP	6.5527
PSA	45.11
MR	112.012
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	184.76029
PM7_Total_Energy_ev	-4002.90107
PM7_Electronic_Energy_ev	-30680.38058
PM7_Dipole_Debye	6.91901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.924
PM7_LUMO_Energy_ev	-4.871
PM7_COSMO_Area_square_ang	389.9
PM7_COSMO_Volue_cubic_ang	432.01
PM7_Electron_Affinity_ev	4.871
PM7_Ionization_Energy_ev	11.924
PM7_Energy_Gap_ev	7.053
PM7_Global_Hardness_ev	3.5265
PM7_Global_Softness_ev	0.2835672763363108
PM7_Chemical_Potential_ev	-8.3975
PM7_Electronigativity_ev	8.3975
PM7_Back_Donation_Energy_ev	-0.881625
PM7_Electrophilicity_ev	9.99829948248972
OPENEYE_Name	(~{Z})-(8-chloro-5~{H}-benzo[b][1,4]benzoxazepin-6-ylidene)-[2-(4-chlorophenyl)ethyl]ammonium
SMILES	c1ccc2c(c1)NC(=[NH+]CCc3ccc(cc3)Cl)c4cc(ccc4O2)Cl
Canonical_SMILES	Clc1ccc2c(c1)/C(=[NH]/CCc1ccc(cc1)Cl)/Nc1c(O2)cccc1
InChI	1/C21H16Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13H,11-12H2,(H,24,25)/p+1/fC21H17Cl2N2O/h24-25H/q+1
InChI_3D	1S/C21H17Cl2N2O/c22-15-7-5-14(6-8-15)11-12-24-21-17-13-16(23)9-10-19(17)26-20-4-2-1-3-18(20)25-21/h1-10,13,24-25H,11-12H2/b24-21-
AuxInfo	1/1/N:1,2,5,6,3,4,8,9,10,7,20,21,11,13,17,18,12,14,15,16,19,25,26,23,22,24/E:(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNN+OClClHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;;d3;s4;d7;;s11;s3d4;d5;s7d12;d6s14;s8d9;s10d11;s12;s13;s20;s14s19;w19s21;s15s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s23;/rC:;.2313,-.9837,0;1.0777,4.4948,0;2.5105,5.4732,0;.7377,.6898,0;1.2003,-1.2778,0;4.4941,-1.2472,0;.5109,5.3249,0;1.9437,6.3033,0;5.451,-.9405,0;4.9146,.7195,0;3.962,.4062,0;2.0747,4.5731,0;1.6999,.3997,0;3.7517,-.5772,0;1.9312,-.584,0;.941,6.2334,0;5.6612,.0428,0;3.3333,1.1944,0;2.6386,3.7473,0;3.2026,2.9215,0;2.3292,1.193,0;3.7665,2.0957,0;2.8446,-1.0154,0;.377,7.0592,0;6.6129,.3497,0;-.4785,.1449,0;-.1333,-1.3258,0;.8618,4.0438,0;3.0092,5.5102,0;.6239,1.1767,0;1.3154,-1.7644,0;4.3889,-1.736,0;.0124,5.2857,0;2.1616,6.7533,0;5.8217,-1.276,0;5.0185,1.2086,0;3.0515,4.0293,0;2.2257,3.4654,0;3.6155,3.2035,0;2.7897,2.6395,0;2.1114,1.6431,0;4.2651,2.1334,0;
Duplicates	CHEMBL5194801_p0_t1;CHEMBL5194801_p7_t0;CHEMBL5194801_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194801_p0_t1.sdf