CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102530_s0_p0_t0 (2678)

Formula C₂₈H₃₁N₇O

MW 481.6

InChIKey RYMLDSJEUMYJAK-YKXXWPEGNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.33

logP 5.079

PSA 115.72

MR 145.083

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 129.9518

PM7_Total_Energy_ev -5452.96891

PM7_Electronic_Energy_ev -55005.73371

PM7_Dipole_Debye 5.50494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.989

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 462.95

PM7_COSMO_Volue_cubic_ang 602.99

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.989

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.848

PM7_Electronigativity_ev 4.848

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.837853658536585

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

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

Canonical_SMILES O=C1[C@H](CCc2c(N1Cc1ccc(cc1)c1ccccc1c1[nH]n[nH]n1)cccc2)NCC(N)(C)C

InChI 1/C28H30N7O/c1-28(2,29)18-30-24-16-15-21-7-3-6-10-25(21)35(27(24)36)17-19-11-13-20(14-12-19)22-8-4-5-9-23(22)26-31-33-34-32-26/h3-14,24,30H,15-18,29H2,1-2H3/q-1/p+1/fC28H31N7O/h33H/q

InChI_3D 1S/C28H32N7O/c1-28(2,29)18-30-24-16-15-21-7-3-6-10-25(21)35(27(24)36)17-19-11-13-20(14-12-19)22-8-4-5-9-23(22)26-31-33-34-32-26/h3-14,24,30,33H,15-18,29H2,1-2H3,(H,31,32,34)/t24-/m0/s1

AuxInfo 1/1/N:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,26,27,17,13,16,14,15,23,18,19,20,28,34,35,29,30,31,32,33,36/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,26,27,17,13,16,14,15,23,18,19,20,28,34,35,30,29,32,31,33,36/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s24s25s27;s19;d19;s29;s30d31;s18s20s26;s28;s23s27;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s34;s34;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;1.429,1.1418,0;.4384,.9159,0;;-2.2764,1.0421,0;-3.5736,.4788,0;1.6481,-2.1108,0;-1.7132,-.2551,0;-2.6434,.1118,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.0104,-.8184,0;-.7829,-.6221,0;-.1876,-1.696,0;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;-1.8113,.8586,0;-2.0929,1.5072,0;-2.7415,1.2256,0;-3.3901,.9439,0;-3.7571,.0137,0;-4.0387,.6623,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.8966,-.7202,0;-1.5297,.21,0;-1.0722,-7.3361,0;-3.5049,-.892,0;-2.6993,-1.2098,0;-.7093,-1.1167,0;

Duplicates CHEMBL102530_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.sdf

Formula	C₂₈H₃₁N₇O
MW	481.6
InChIKey	RYMLDSJEUMYJAK-YKXXWPEGNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.33
logP	5.079
PSA	115.72
MR	145.083
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	129.9518
PM7_Total_Energy_ev	-5452.96891
PM7_Electronic_Energy_ev	-55005.73371
PM7_Dipole_Debye	5.50494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.989
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	462.95
PM7_COSMO_Volue_cubic_ang	602.99
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.989
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.848
PM7_Electronigativity_ev	4.848
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.837853658536585
OPENEYE_Name	(3~{S})-3-[(2-amino-2-methyl-propyl)amino]-1-[[4-[2-(1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-2-one
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)NCC(C)(C)N)c5[n-]n[nH+]n5
Canonical_SMILES	O=C1[C@H](CCc2c(N1Cc1ccc(cc1)c1ccccc1c1[nH]n[nH]n1)cccc2)NCC(N)(C)C
InChI	1/C28H30N7O/c1-28(2,29)18-30-24-16-15-21-7-3-6-10-25(21)35(27(24)36)17-19-11-13-20(14-12-19)22-8-4-5-9-23(22)26-31-33-34-32-26/h3-14,24,30H,15-18,29H2,1-2H3/q-1/p+1/fC28H31N7O/h33H/q
InChI_3D	1S/C28H32N7O/c1-28(2,29)18-30-24-16-15-21-7-3-6-10-25(21)35(27(24)36)17-19-11-13-20(14-12-19)22-8-4-5-9-23(22)26-31-33-34-32-26/h3-14,24,30,33H,15-18,29H2,1-2H3,(H,31,32,34)/t24-/m0/s1
AuxInfo	1/1/N:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,26,27,17,13,16,14,15,23,18,19,20,28,34,35,29,30,31,32,33,36/E:(1,2)(11,12)(13,14)(31,32)(33,34)/F:24,25,3,1,2,4,9,5,6,12,10,11,7,8,21,22,26,27,17,13,16,14,15,23,18,19,20,28,34,35,30,29,32,31,33,36/E:(1,2)(11,12)(13,14)/CRV:31-1/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN-NNN+NNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;s16;s21;s20s22;;;s17;;s24s25s27;s19;d19;s29;s30d31;s18s20s26;s28;s23s27;d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s32;s34;s34;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;1.429,1.1418,0;.4384,.9159,0;;-2.2764,1.0421,0;-3.5736,.4788,0;1.6481,-2.1108,0;-1.7132,-.2551,0;-2.6434,.1118,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-3.0104,-.8184,0;-.7829,-.6221,0;-.1876,-1.696,0;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;-1.8113,.8586,0;-2.0929,1.5072,0;-2.7415,1.2256,0;-3.3901,.9439,0;-3.7571,.0137,0;-4.0387,.6623,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.8966,-.7202,0;-1.5297,.21,0;-1.0722,-7.3361,0;-3.5049,-.892,0;-2.6993,-1.2098,0;-.7093,-1.1167,0;
Duplicates	CHEMBL102530_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102530_s0_p0_t0.sdf