CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192824_s0_p7 (2535266)

Formula C₂₆H₃₅N₂O₃

MW 423.57

InChIKey RVLUARZXTCHTGG-MVYFADEPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.14

logP 5.4021

PSA 63.22

MR 133.723

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.43147

PM7_Total_Energy_ev -4918.87598

PM7_Electronic_Energy_ev -44762.6707

PM7_Dipole_Debye 8.61055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.175

PM7_LUMO_Energy_ev -4.003

PM7_COSMO_Area_square_ang 471.66

PM7_COSMO_Volue_cubic_ang 547.66

PM7_Electron_Affinity_ev 4.003

PM7_Ionization_Energy_ev 11.175

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -7.589

PM7_Electronigativity_ev 7.589

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 8.030245538204127

OPENEYE_Name [(3~{S})-3-isopropyl-2-oxo-1-[2-(p-tolyl)ethyl]-4,5-dihydro-3~{H}-1,4-benzodiazepin-4-ium-7-yl] pentanoate

SMILES c1cc(ccc1C)CCN2c3ccc(cc3C[NH2+]C(C2=O)C(C)C)OC(=O)CCCC

Canonical_SMILES CCCCC(=O)Oc1ccc2c(c1)C[NH2+][C@H](C(=O)N2CCc1ccc(cc1)C)C(C)C

InChI 1/C26H34N2O3/c1-5-6-7-24(29)31-22-12-13-23-21(16-22)17-27-25(18(2)3)26(30)28(23)15-14-20-10-8-19(4)9-11-20/h8-13,16,18,25,27H,5-7,14-15,17H2,1-4H3/p+1/fC26H35N2O3/h27H/q+1

InChI_3D 1S/C26H34N2O3/c1-5-6-7-24(29)31-22-12-13-23-21(16-22)17-27-25(18(2)3)26(30)28(23)15-14-20-10-8-19(4)9-11-20/h8-13,16,18,25,27H,5-7,14-15,17H2,1-4H3/p+1/t25-/m0/s1

AuxInfo 1/1/N:18,19,20,17,23,24,22,1,2,3,4,6,5,21,25,7,15,26,9,10,8,12,11,14,16,13,27,28,30,29,31/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;s8;s13;s9;;;;s10;s14;s18;s22s23;s21;s16s19s20;s15s16;s11s13s25;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:.8653,6.6066,0;-.6914,5.8406,0;1.3091,5.7046,0;-.2476,4.9386,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;-.1327,6.6699,0;.7549,4.8661,0;1.4584,1.3796,0;;3.0873,2.1814,0;-.4979,-1.6589,0;2.6022,-.0243,0;3.7246,1.4039,0;-.5742,7.5672,0;-3.283,-.1612,0;5.5892,2.1691,0;5.4155,3.5726,0;1.1964,3.9688,0;-1.2257,-2.3447,0;-2.5972,-.889,0;-1.9115,-1.6168,0;1.6379,3.0716,0;4.8006,2.784,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.4599,-1.9464,0;-.7278,-.6857,0;1.1429,7.0225,0;-1.1903,5.8744,0;1.8081,5.673,0;-.527,4.524,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;4.1769,1.1908,0;-1.0228,7.3465,0;-.1255,7.788,0;-.7949,8.0158,0;-2.919,.1817,0;-3.6469,-.504,0;-3.6258,.2028,0;5.2818,1.7748,0;5.9836,1.8617,0;5.8967,2.5635,0;5.0212,3.8801,0;5.8098,3.2652,0;5.7229,3.967,0;1.645,4.1896,0;.7478,3.7481,0;-1.5897,-2.6876,0;-.8829,-2.7086,0;-2.9611,-1.2319,0;-2.2333,-.5461,0;-1.5476,-1.274,0;-2.2754,-1.9597,0;2.0865,3.2923,0;1.1893,2.8508,0;4.4063,3.0914,0;4.0069,.4263,0;3.6224,-.0639,0;

Duplicates CHEMBL5192824_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.sdf

Formula	C₂₆H₃₅N₂O₃
MW	423.57
InChIKey	RVLUARZXTCHTGG-MVYFADEPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.14
logP	5.4021
PSA	63.22
MR	133.723
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.43147
PM7_Total_Energy_ev	-4918.87598
PM7_Electronic_Energy_ev	-44762.6707
PM7_Dipole_Debye	8.61055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.175
PM7_LUMO_Energy_ev	-4.003
PM7_COSMO_Area_square_ang	471.66
PM7_COSMO_Volue_cubic_ang	547.66
PM7_Electron_Affinity_ev	4.003
PM7_Ionization_Energy_ev	11.175
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-7.589
PM7_Electronigativity_ev	7.589
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	8.030245538204127
OPENEYE_Name	[(3~{S})-3-isopropyl-2-oxo-1-[2-(p-tolyl)ethyl]-4,5-dihydro-3~{H}-1,4-benzodiazepin-4-ium-7-yl] pentanoate
SMILES	c1cc(ccc1C)CCN2c3ccc(cc3C[NH2+]C(C2=O)C(C)C)OC(=O)CCCC
Canonical_SMILES	CCCCC(=O)Oc1ccc2c(c1)C[NH2+][C@H](C(=O)N2CCc1ccc(cc1)C)C(C)C
InChI	1/C26H34N2O3/c1-5-6-7-24(29)31-22-12-13-23-21(16-22)17-27-25(18(2)3)26(30)28(23)15-14-20-10-8-19(4)9-11-20/h8-13,16,18,25,27H,5-7,14-15,17H2,1-4H3/p+1/fC26H35N2O3/h27H/q+1
InChI_3D	1S/C26H34N2O3/c1-5-6-7-24(29)31-22-12-13-23-21(16-22)17-27-25(18(2)3)26(30)28(23)15-14-20-10-8-19(4)9-11-20/h8-13,16,18,25,27H,5-7,14-15,17H2,1-4H3/p+1/t25-/m0/s1
AuxInfo	1/1/N:18,19,20,17,23,24,22,1,2,3,4,6,5,21,25,7,15,26,9,10,8,12,11,14,16,13,27,28,30,29,31/E:(2,3)(8,9)(10,11)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s7;s1d2;s3d4;s5d8;s6d7;;;s8;s13;s9;;;;s10;s14;s18;s22s23;s21;s16s19s20;s15s16;s11s13s25;d13;d14;s12s14;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s27;/rC:.8653,6.6066,0;-.6914,5.8406,0;1.3091,5.7046,0;-.2476,4.9386,0;.5003,1.6662,0;-.2322,.9784,0;.9648,-.2906,0;1.6906,.4013,0;-.1327,6.6699,0;.7549,4.8661,0;1.4584,1.3796,0;;3.0873,2.1814,0;-.4979,-1.6589,0;2.6022,-.0243,0;3.7246,1.4039,0;-.5742,7.5672,0;-3.283,-.1612,0;5.5892,2.1691,0;5.4155,3.5726,0;1.1964,3.9688,0;-1.2257,-2.3447,0;-2.5972,-.889,0;-1.9115,-1.6168,0;1.6379,3.0716,0;4.8006,2.784,0;3.5069,.4226,0;2.0794,2.1743,0;3.5119,3.0868,0;.4599,-1.9464,0;-.7278,-.6857,0;1.1429,7.0225,0;-1.1903,5.8744,0;1.8081,5.673,0;-.527,4.524,0;.3855,2.1528,0;-.711,1.1223,0;1.081,-.7769,0;2.9181,-.4119,0;2.2949,-.4187,0;4.1769,1.1908,0;-1.0228,7.3465,0;-.1255,7.788,0;-.7949,8.0158,0;-2.919,.1817,0;-3.6469,-.504,0;-3.6258,.2028,0;5.2818,1.7748,0;5.9836,1.8617,0;5.8967,2.5635,0;5.0212,3.8801,0;5.8098,3.2652,0;5.7229,3.967,0;1.645,4.1896,0;.7478,3.7481,0;-1.5897,-2.6876,0;-.8829,-2.7086,0;-2.9611,-1.2319,0;-2.2333,-.5461,0;-1.5476,-1.274,0;-2.2754,-1.9597,0;2.0865,3.2923,0;1.1893,2.8508,0;4.4063,3.0914,0;4.0069,.4263,0;3.6224,-.0639,0;
Duplicates	CHEMBL5192824_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192824_s0_p7.sdf