CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101635_s0_p0_t0 (1745)

Formula C₂₉H₃₀N₆O₃

MW 510.59

InChIKey LGNQCVMECSXOPF-UQMRGYQLNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.72

logP 5.0318

PSA 129.99

MR 148.373

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 35.55983

PM7_Total_Energy_ev -5967.27066

PM7_Electronic_Energy_ev -59764.82059

PM7_Dipole_Debye 2.74194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 475.59

PM7_COSMO_Volue_cubic_ang 629.39

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -4.9185

PM7_Electronigativity_ev 4.9185

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 2.8954688509874327

OPENEYE_Name [(3~{S})-1-[[4-[2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl] 3-amino-3-methyl-butanoate

SMILES c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)OC(=O)CC(C)(C)N)c5[n-]n[nH+]n5

Canonical_SMILES O=C(CC(N)(C)C)O[C@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1n[nH]n[nH]1)cccc2

InChI 1/C29H29N6O3/c1-29(2,30)17-26(36)38-25-16-15-21-7-3-6-10-24(21)35(28(25)37)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-31-33-34-32-27/h3-14,25H,15-18,30H2,1-2H3/q-1/p+1/fC29H30N6O3/h33H/q

InChI_3D 1S/C29H31N6O3/c1-29(2,30)17-26(36)38-25-16-15-21-7-3-6-10-24(21)35(28(25)37)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-31-33-34-32-27/h3-14,25,33H,15-18,30H2,1-2H3,(H,31,32,34)/t25-/m0/s1

AuxInfo 1/1/N:25,26,3,1,2,4,9,5,6,12,10,11,7,8,22,23,28,27,17,13,16,14,15,18,24,21,19,20,29,35,30,31,32,33,34,37,36,38/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:25,26,3,1,2,4,9,5,6,12,10,11,7,8,22,23,28,27,17,13,16,14,15,18,24,21,19,20,29,35,31,30,33,32,34,37,36,38/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;s20s23;;;s17;s21;s25s26s28;s19;d19;s30;s31d32;s18s20s27;s29;d20;d21;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s35;s35;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-2.6569,-2.2823,0;-4.0619,-2.1215,0;1.6481,-2.1108,0;-2.4961,-.8772,0;-3.279,-1.4994,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.9011,-.7164,0;-.1876,-1.696,0;-1.8605,.734,0;-.7829,-.6221,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.2654,-1.9712,0;-3.0484,-2.5933,0;-2.3458,-2.6737,0;-3.7509,-2.5129,0;-4.373,-1.73,0;-4.4534,-2.4325,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.185,-1.2687,0;-2.8071,-.4858,0;-1.0722,-7.3361,0;-4.3957,-.7901,0;-3.7176,-.2513,0;

Duplicates CHEMBL101635_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.sdf

Formula	C₂₉H₃₀N₆O₃
MW	510.59
InChIKey	LGNQCVMECSXOPF-UQMRGYQLNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.72
logP	5.0318
PSA	129.99
MR	148.373
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	35.55983
PM7_Total_Energy_ev	-5967.27066
PM7_Electronic_Energy_ev	-59764.82059
PM7_Dipole_Debye	2.74194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	475.59
PM7_COSMO_Volue_cubic_ang	629.39
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-4.9185
PM7_Electronigativity_ev	4.9185
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	2.8954688509874327
OPENEYE_Name	[(3~{S})-1-[[4-[2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3~{H}-1-benzazepin-3-yl] 3-amino-3-methyl-butanoate
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)OC(=O)CC(C)(C)N)c5[n-]n[nH+]n5
Canonical_SMILES	O=C(CC(N)(C)C)O[C@H]1CCc2c(N(C1=O)Cc1ccc(cc1)c1ccccc1c1n[nH]n[nH]1)cccc2
InChI	1/C29H29N6O3/c1-29(2,30)17-26(36)38-25-16-15-21-7-3-6-10-24(21)35(28(25)37)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-31-33-34-32-27/h3-14,25H,15-18,30H2,1-2H3/q-1/p+1/fC29H30N6O3/h33H/q
InChI_3D	1S/C29H31N6O3/c1-29(2,30)17-26(36)38-25-16-15-21-7-3-6-10-24(21)35(28(25)37)18-19-11-13-20(14-12-19)22-8-4-5-9-23(22)27-31-33-34-32-27/h3-14,25,33H,15-18,30H2,1-2H3,(H,31,32,34)/t25-/m0/s1
AuxInfo	1/1/N:25,26,3,1,2,4,9,5,6,12,10,11,7,8,22,23,28,27,17,13,16,14,15,18,24,21,19,20,29,35,30,31,32,33,34,37,36,38/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:25,26,3,1,2,4,9,5,6,12,10,11,7,8,22,23,28,27,17,13,16,14,15,18,24,21,19,20,29,35,31,30,33,32,34,37,36,38/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;s20s23;;;s17;s21;s25s26s28;s19;d19;s30;s31d32;s18s20s27;s29;d20;d21;s21s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s33;s35;s35;/rC:3.9007,-8.0167,0;3.1727,-8.7023,0;3.9596,.4979,0;3.9567,-.5076,0;3.6766,-7.0421,0;2.2108,-8.4104,0;1.3657,-4.7542,0;3.0566,-4.3654,0;3.0895,1.006,0;1.1405,-3.7745,0;2.8314,-3.3858,0;3.0837,-1.0052,0;2.3226,-5.0447,0;2.7147,-6.7502,0;1.9769,-7.4328,0;2.222,.5029,0;1.8722,-3.0854,0;2.2192,-.5026,0;1.02,-7.1424,0;.436,-.9143,0;-1.7132,-.2551,0;1.429,1.1418,0;.4384,.9159,0;;-2.6569,-2.2823,0;-4.0619,-2.1215,0;1.6481,-2.1108,0;-2.4961,-.8772,0;-3.279,-1.4994,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.9011,-.7164,0;-.1876,-1.696,0;-1.8605,.734,0;-.7829,-.6221,0;4.3791,-8.1619,0;3.2868,-9.1891,0;4.3936,.7462,0;4.3887,-.7594,0;4.042,-6.7009,0;1.8468,-8.7532,0;1.0002,-5.0953,0;3.5344,-4.5128,0;3.0903,1.506,0;.662,-3.6293,0;3.1984,-3.0462,0;3.0816,-1.5052,0;1.2129,1.5927,0;1.821,1.4522,0;-.0492,1.0264,0;.4381,1.4159,0;-.391,.3116,0;-2.2654,-1.9712,0;-3.0484,-2.5933,0;-2.3458,-2.6737,0;-3.7509,-2.5129,0;-4.373,-1.73,0;-4.4534,-2.4325,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-2.185,-1.2687,0;-2.8071,-.4858,0;-1.0722,-7.3361,0;-4.3957,-.7901,0;-3.7176,-.2513,0;
Duplicates	CHEMBL101635_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101635_s0_p0_t0.sdf