CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192496_p7 (2534881)

Formula C₃₄H₃₇N₄O₂

MW 533.69

InChIKey MDAVRHDWJMTMLJ-IPAAEVLKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.4

logP 5.2004

PSA 57.09

MR 171.359

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.21286

PM7_Total_Energy_ev -6003.81495

PM7_Electronic_Energy_ev -63287.26615

PM7_Dipole_Debye 25.44417

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.767

PM7_LUMO_Energy_ev -3.616

PM7_COSMO_Area_square_ang 525.5

PM7_COSMO_Volue_cubic_ang 678.83

PM7_Electron_Affinity_ev 3.616

PM7_Ionization_Energy_ev 10.767

PM7_Energy_Gap_ev 7.151

PM7_Global_Hardness_ev 3.5755

PM7_Global_Softness_ev 0.27968116347364

PM7_Chemical_Potential_ev -7.1915

PM7_Electronigativity_ev 7.1915

PM7_Back_Donation_Energy_ev -0.893875

PM7_Electrophilicity_ev 7.232229373514194

OPENEYE_Name dimethyl-[3-[(1~{S})-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-3,4-dihydro-2~{H}-1,5-benzodiazepin-1-yl]propyl]ammonium

SMILES c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCC[NH+](C)C

Canonical_SMILES C[NH+](CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C

InChI 1/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/p+1/fC34H37N4O2/h35-36H/q+1

InChI_3D 1S/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/p+1

AuxInfo 1/1/N:30,31,1,2,3,4,5,7,6,32,27,8,9,10,11,15,14,12,13,16,17,34,33,29,28,18,20,24,19,21,23,22,26,25,37,38,36,35,40,39/E:(1,2)(4,5)(12,13)(18,19)(20,21)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;;s32;s32;s22s25s28;s23s29s33;s24s26;s30s31s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;3.9567,-.5076,0;3.9596,.4979,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;1.3548,5.2642,0;2.5542,6.0135,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8364,-5.3541,0;2.3292,5.0392,0;2.6042,-2.404,0;-.6563,-6.622,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.2423,4.7771,0;1.4674,5.7514,0;.8677,5.3768,0;2.0671,6.1261,0;3.0414,5.901,0;2.6668,6.5007,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;2.8164,4.9267,0;

Duplicates CHEMBL5192496_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.sdf

Formula	C₃₄H₃₇N₄O₂
MW	533.69
InChIKey	MDAVRHDWJMTMLJ-IPAAEVLKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.4
logP	5.2004
PSA	57.09
MR	171.359
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.21286
PM7_Total_Energy_ev	-6003.81495
PM7_Electronic_Energy_ev	-63287.26615
PM7_Dipole_Debye	25.44417
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.767
PM7_LUMO_Energy_ev	-3.616
PM7_COSMO_Area_square_ang	525.5
PM7_COSMO_Volue_cubic_ang	678.83
PM7_Electron_Affinity_ev	3.616
PM7_Ionization_Energy_ev	10.767
PM7_Energy_Gap_ev	7.151
PM7_Global_Hardness_ev	3.5755
PM7_Global_Softness_ev	0.27968116347364
PM7_Chemical_Potential_ev	-7.1915
PM7_Electronigativity_ev	7.1915
PM7_Back_Donation_Energy_ev	-0.893875
PM7_Electrophilicity_ev	7.232229373514194
OPENEYE_Name	dimethyl-[3-[(1~{S})-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-3,4-dihydro-2~{H}-1,5-benzodiazepin-1-yl]propyl]ammonium
SMILES	c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(cc3)C(=O)N4c5ccccc5N(CCC4)CCC[NH+](C)C
Canonical_SMILES	C[NH+](CCCN1CCCN(c2c1cccc2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1)C
InChI	1/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/p+1/fC34H37N4O2/h35-36H/q+1
InChI_3D	1S/C34H36N4O2/c1-36(2)22-10-23-37-24-11-25-38(32-17-9-8-16-31(32)37)34(40)27-18-20-28(21-19-27)35-33(39)30-15-7-6-14-29(30)26-12-4-3-5-13-26/h3-9,12-21H,10-11,22-25H2,1-2H3,(H,35,39)/p+1
AuxInfo	1/1/N:30,31,1,2,3,4,5,7,6,32,27,8,9,10,11,15,14,12,13,16,17,34,33,29,28,18,20,24,19,21,23,22,26,25,37,38,36,35,40,39/E:(1,2)(4,5)(12,13)(18,19)(20,21)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;;s6;s7;d12;s13;d8s9;d10s18;s12d13;d11s19;d14;d15s22;s16d17;s20;s21;;s27;s27;;;;s32;s32;s22s25s28;s23s29s33;s24s26;s30s31s34;d25;d26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s37;s38;/rC:1.4669,-9.1043,0;.7348,-9.7856,0;1.2485,-8.1284,0;-3.8159,-8.3798,0;-4.0428,-7.4058,0;3.9567,-.5076,0;3.9596,.4979,0;-.2253,-9.488,0;.2884,-7.8308,0;-2.8607,-8.6758,0;-3.307,-6.7209,0;.5941,-4.277,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-.1417,-4.9619,0;-1.3238,-3.6919,0;-.4534,-8.5091,0;-2.1249,-7.9909,0;.3672,-3.3031,0;-2.3443,-7.01,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-1.6124,-6.3287,0;;.436,-.9143,0;.4384,.9159,0;1.3548,5.2642,0;2.5542,6.0135,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;-1.8364,-5.3541,0;2.3292,5.0392,0;2.6042,-2.404,0;-.6563,-6.622,0;1.9444,-9.2523,0;.8461,-10.2731,0;1.616,-7.7894,0;-4.1819,-8.7204,0;-4.521,-7.2599,0;4.3887,-.7594,0;4.3936,.7462,0;-.5913,-9.8287,0;.1792,-7.3428,0;-2.7494,-9.1632,0;-3.4205,-6.234,0;1.0723,-4.423,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-.0283,-5.4489,0;-1.8014,-3.5439,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.2423,4.7771,0;1.4674,5.7514,0;.8677,5.3768,0;2.0671,6.1261,0;3.0414,5.901,0;2.6668,6.5007,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-2.3144,-5.2075,0;2.8164,4.9267,0;
Duplicates	CHEMBL5192496_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192496_p7.sdf