CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112229_s0 (13391)

Formula C₂₇H₂₁ClN₂O₂

MW 440.93

InChIKey YPPXJCGJKMGCLV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.29

logP 5.1245

PSA 52.9

MR 136.774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.33623

PM7_Total_Energy_ev -4828.67269

PM7_Electronic_Energy_ev -43154.29247

PM7_Dipole_Debye 4.18973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.512

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 430.91

PM7_COSMO_Volue_cubic_ang 515.35

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.512

PM7_Energy_Gap_ev 7.498

PM7_Global_Hardness_ev 3.749

PM7_Global_Softness_ev 0.2667377967457989

PM7_Chemical_Potential_ev -4.763

PM7_Electronigativity_ev 4.763

PM7_Back_Donation_Energy_ev -0.93725

PM7_Electrophilicity_ev 3.0256293678314217

OPENEYE_Name (3~{R})-7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(2-naphthylmethyl)-3~{H}-1,4-benzodiazepin-2-one

SMILES c1ccc2cc(ccc2c1)CC3C(=O)N(c4ccc(cc4C(=N3)c5cccc(c5)O)Cl)C

Canonical_SMILES Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc2c(c1)cccc2)c1cccc(c1)O

InChI 1/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3

InChI_3D 1S/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3/t24-/m1/s1

AuxInfo 1/0/N:26,1,2,3,4,5,7,10,8,6,11,9,12,27,13,14,19,15,16,17,22,21,18,25,20,23,24,32,28,29,31,30/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;d9;;;;d4s6;d5s12s15;s7d13;s14;s8d12;s9d18;d10s13;s11d14;s17s18;;s24;;s19s25;d23s25;s20s24s26;d24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s31;/rC:9.0207,-2.0471,0;8.1945,-2.6205,0;3.5076,-3.2658,0;8.9349,-1.0503,0;7.2825,-2.197,0;7.9461,.3765,0;3.4923,-2.2659,0;7.0379,.8064,0;.5003,1.6662,0;2.6434,-3.7792,0;-.2322,.9784,0;6.2952,-.7724,0;1.7573,-2.2876,0;.9648,-.2906,0;8.0304,-.62,0;7.2049,-1.1945,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;1.7639,-3.2927,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.9041,-3.8035,0;-.7278,-.6857,0;9.4733,-2.2597,0;8.2374,-3.1187,0;3.9441,-3.5098,0;9.3458,-.7654,0;6.8717,-2.4821,0;8.3569,.6615,0;3.9221,-2.0105,0;6.9964,1.3046,0;.3855,2.1528,0;2.6511,-4.2792,0;-.711,1.1223,0;5.8852,-1.0585,0;1.3219,-2.0417,0;1.081,-.7769,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;.9104,-4.3034,0;

Duplicates CHEMBL112229_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.sdf

Formula	C₂₇H₂₁ClN₂O₂
MW	440.93
InChIKey	YPPXJCGJKMGCLV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.29
logP	5.1245
PSA	52.9
MR	136.774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.33623
PM7_Total_Energy_ev	-4828.67269
PM7_Electronic_Energy_ev	-43154.29247
PM7_Dipole_Debye	4.18973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.512
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	430.91
PM7_COSMO_Volue_cubic_ang	515.35
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.512
PM7_Energy_Gap_ev	7.498
PM7_Global_Hardness_ev	3.749
PM7_Global_Softness_ev	0.2667377967457989
PM7_Chemical_Potential_ev	-4.763
PM7_Electronigativity_ev	4.763
PM7_Back_Donation_Energy_ev	-0.93725
PM7_Electrophilicity_ev	3.0256293678314217
OPENEYE_Name	(3~{R})-7-chloro-5-(3-hydroxyphenyl)-1-methyl-3-(2-naphthylmethyl)-3~{H}-1,4-benzodiazepin-2-one
SMILES	c1ccc2cc(ccc2c1)CC3C(=O)N(c4ccc(cc4C(=N3)c5cccc(c5)O)Cl)C
Canonical_SMILES	Clc1ccc2c(c1)C(=N[C@@H](C(=O)N2C)Cc1ccc2c(c1)cccc2)c1cccc(c1)O
InChI	1/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3
InChI_3D	1S/C27H21ClN2O2/c1-30-25-12-11-21(28)16-23(25)26(20-7-4-8-22(31)15-20)29-24(27(30)32)14-17-9-10-18-5-2-3-6-19(18)13-17/h2-13,15-16,24,31H,14H2,1H3/t24-/m1/s1
AuxInfo	1/0/N:26,1,2,3,4,5,7,10,8,6,11,9,12,27,13,14,19,15,16,17,22,21,18,25,20,23,24,32,28,29,31,30/rA:53cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;d6;;s3;d9;;;;d4s6;d5s12s15;s7d13;s14;s8d12;s9d18;d10s13;s11d14;s17s18;;s24;;s19s25;d23s25;s20s24s26;d24;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s26;s26;s26;s27;s27;s31;/rC:9.0207,-2.0471,0;8.1945,-2.6205,0;3.5076,-3.2658,0;8.9349,-1.0503,0;7.2825,-2.197,0;7.9461,.3765,0;3.4923,-2.2659,0;7.0379,.8064,0;.5003,1.6662,0;2.6434,-3.7792,0;-.2322,.9784,0;6.2952,-.7724,0;1.7573,-2.2876,0;.9648,-.2906,0;8.0304,-.62,0;7.2049,-1.1945,0;2.6215,-1.7742,0;1.6906,.4013,0;6.2124,.2319,0;1.4584,1.3796,0;1.7639,-3.2927,0;;2.6022,-.0243,0;3.0873,2.1814,0;3.7246,1.4039,0;1.6379,3.0716,0;5.3077,.6581,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.9041,-3.8035,0;-.7278,-.6857,0;9.4733,-2.2597,0;8.2374,-3.1187,0;3.9441,-3.5098,0;9.3458,-.7654,0;6.8717,-2.4821,0;8.3569,.6615,0;3.9221,-2.0105,0;6.9964,1.3046,0;.3855,2.1528,0;2.6511,-4.2792,0;-.711,1.1223,0;5.8852,-1.0585,0;1.3219,-2.0417,0;1.081,-.7769,0;4.032,1.7982,0;1.1893,2.8508,0;2.0865,3.2923,0;1.4172,3.5202,0;5.0946,.2058,0;5.5208,1.1104,0;.9104,-4.3034,0;
Duplicates	CHEMBL112229_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112229_s0.sdf