CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14823_p0 (12049)

Formula C₂₂H₂₄ClN₅O

MW 409.92

InChIKey GMPZPHGHNDMRKL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.3042

PSA 56.07

MR 116.5

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.00635

PM7_Total_Energy_ev -4518.0878

PM7_Electronic_Energy_ev -39033.43085

PM7_Dipole_Debye 4.05988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.261

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 409.78

PM7_COSMO_Volue_cubic_ang 477.99

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.261

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.1335

PM7_Electronigativity_ev 5.1335

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 3.192346729254997

OPENEYE_Name (5~{S})-8-chloro-5-methyl-1-[4-(2-pyridyloxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

SMILES c1ccnc(c1)OC2CCC(CC2)c3nnc4n3-c5ccc(cc5CN(C4)C)Cl

Canonical_SMILES CN1Cc2cc(Cl)ccc2n2c(C1)nnc2[C@@H]1CC[C@H](CC1)Oc1ccccn1

InChI 1/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3

InChI_3D 1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-

AuxInfo 1/0/N:22,1,2,5,16,17,4,18,19,3,7,6,14,15,20,8,10,21,9,12,11,13,29,23,24,25,27,26,28/E:(5,6)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;;s8;s12;;;s16;s17;s13s16s17;s18s19;;d7s11;d12;d13s24;s9s12s13;s14s15s22;s11s21;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:-4.0112,8.1491,0;-3.2755,8.8265,0;.513,1.6623,0;-.2249,.9801,0;-3.7981,7.1721,0;.9625,-.298,0;-2.317,8.5237,0;1.6936,.3883,0;1.4689,1.3684,0;;-2.8396,6.8693,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;-.8878,3.6176,0;.5806,4.5418,0;-1.4232,4.4683,0;.0452,5.3925,0;.1114,3.6587,0;-.9595,5.3601,0;4.2997,-.2246,0;-2.0942,7.5435,0;3.4052,3.1254,0;2.5897,3.7152,0;2.09,2.1653,0;3.5149,.3951,0;-2.6266,5.8922,0;-.733,-.6802,0;-4.488,8.2998,0;-3.3841,9.3145,0;.402,2.1498,0;-.7026,1.1276,0;-4.1674,6.835,0;1.0749,-.7852,0;-1.9491,8.8623,0;2.9204,-.4332,0;2.2978,-.4359,0;4.0403,1.7722,0;4.1829,1.1658,0;-.7813,3.1291,0;-1.3506,3.4284,0;.9514,4.8772,0;.975,4.2345,0;-1.793,4.1319,0;-1.8194,4.7733,0;-.0585,5.8817,0;.5085,5.5804,0;.0439,3.1633,0;-.8905,5.8553,0;3.9899,-.617,0;4.6096,.1678,0;4.6921,-.5345,0;

Duplicates DB14823_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.sdf

Formula	C₂₂H₂₄ClN₅O
MW	409.92
InChIKey	GMPZPHGHNDMRKL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.3042
PSA	56.07
MR	116.5
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.00635
PM7_Total_Energy_ev	-4518.0878
PM7_Electronic_Energy_ev	-39033.43085
PM7_Dipole_Debye	4.05988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.261
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	409.78
PM7_COSMO_Volue_cubic_ang	477.99
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.261
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.1335
PM7_Electronigativity_ev	5.1335
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	3.192346729254997
OPENEYE_Name	(5~{S})-8-chloro-5-methyl-1-[4-(2-pyridyloxy)cyclohexyl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
SMILES	c1ccnc(c1)OC2CCC(CC2)c3nnc4n3-c5ccc(cc5CN(C4)C)Cl
Canonical_SMILES	CN1Cc2cc(Cl)ccc2n2c(C1)nnc2[C@@H]1CC[C@H](CC1)Oc1ccccn1
InChI	1/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3
InChI_3D	1S/C22H24ClN5O/c1-27-13-16-12-17(23)7-10-19(16)28-20(14-27)25-26-22(28)15-5-8-18(9-6-15)29-21-4-2-3-11-24-21/h2-4,7,10-12,15,18H,5-6,8-9,13-14H2,1H3/t15-,18-
AuxInfo	1/0/N:22,1,2,5,16,17,4,18,19,3,7,6,14,15,20,8,10,21,9,12,11,13,29,23,24,25,27,26,28/E:(5,6)(8,9)/rA:53cCCCCCCCCCCCCCCCCCCCCCCNNNNNOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;s6;s3d8;s4d6;d5;;;s8;s12;;;s16;s17;s13s16s17;s18s19;;d7s11;d12;d13s24;s9s12s13;s14s15s22;s11s21;s10;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:-4.0112,8.1491,0;-3.2755,8.8265,0;.513,1.6623,0;-.2249,.9801,0;-3.7981,7.1721,0;.9625,-.298,0;-2.317,8.5237,0;1.6936,.3883,0;1.4689,1.3684,0;;-2.8396,6.8693,0;3.0964,2.1676,0;1.777,3.1217,0;2.6074,-.0433,0;3.7309,1.3795,0;-.8878,3.6176,0;.5806,4.5418,0;-1.4232,4.4683,0;.0452,5.3925,0;.1114,3.6587,0;-.9595,5.3601,0;4.2997,-.2246,0;-2.0942,7.5435,0;3.4052,3.1254,0;2.5897,3.7152,0;2.09,2.1653,0;3.5149,.3951,0;-2.6266,5.8922,0;-.733,-.6802,0;-4.488,8.2998,0;-3.3841,9.3145,0;.402,2.1498,0;-.7026,1.1276,0;-4.1674,6.835,0;1.0749,-.7852,0;-1.9491,8.8623,0;2.9204,-.4332,0;2.2978,-.4359,0;4.0403,1.7722,0;4.1829,1.1658,0;-.7813,3.1291,0;-1.3506,3.4284,0;.9514,4.8772,0;.975,4.2345,0;-1.793,4.1319,0;-1.8194,4.7733,0;-.0585,5.8817,0;.5085,5.5804,0;.0439,3.1633,0;-.8905,5.8553,0;3.9899,-.617,0;4.6096,.1678,0;4.6921,-.5345,0;
Duplicates	DB14823_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14823_p0.sdf