CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101256_p0 (1336)

Formula C₂₈H₂₇N₇O₂

MW 493.57

InChIKey GHMOFTDWCONDHO-UHBIVWOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 4.1454

PSA 129.89

MR 142.206

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.07199

PM7_Total_Energy_ev -5694.76329

PM7_Electronic_Energy_ev -55852.61641

PM7_Dipole_Debye 3.59031

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.881

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 472.97

PM7_COSMO_Volue_cubic_ang 596.2

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.881

PM7_Energy_Gap_ev 8.152

PM7_Global_Hardness_ev 4.076

PM7_Global_Softness_ev 0.24533856722276742

PM7_Chemical_Potential_ev -4.805

PM7_Electronigativity_ev 4.805

PM7_Back_Donation_Energy_ev -1.019

PM7_Electrophilicity_ev 2.8321914867517175

OPENEYE_Name 1-amino-~{N}-[(3~{R})-2-oxo-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-3-yl]cyclopropanecarboxamide

SMILES c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)NC(=O)C5(CC5)N)c6nn[nH]n6

Canonical_SMILES O=C1[C@@H](CCc2c(N1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)cccc2)NC(=O)C1(N)CC1

InChI 1/C28H27N7O2/c29-28(15-16-28)27(37)30-23-14-13-20-5-1-4-8-24(20)35(26(23)36)17-18-9-11-19(12-10-18)21-6-2-3-7-22(21)25-31-33-34-32-25/h1-12,23H,13-17,29H2,(H,30,37)(H,31,32,33,34)/f/h30,33H

InChI_3D 1S/C28H27N7O2/c29-28(15-16-28)27(37)30-23-14-13-20-5-1-4-8-24(20)35(26(23)36)17-18-9-11-19(12-10-18)21-6-2-3-7-22(21)25-31-33-34-32-25/h1-12,23H,13-17,29H2,(H,30,37)(H,31,32,33,34)/t23-/m1/s1

AuxInfo 1/1/N:3,1,2,4,9,5,6,12,10,11,7,8,22,23,24,25,28,17,13,16,14,15,26,18,19,20,21,27,34,35,29,30,31,32,33,36,37/E:(9,10)(11,12)(15,16)(31,32)(33,34)/F:3,1,2,4,9,5,6,12,10,11,7,8,22,23,24,25,28,17,13,16,14,15,26,18,19,20,21,27,34,35,30,29,32,31,33,36,37/E:(9,10)(11,12)(15,16)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;;s24;s20s23;s21s24s25;s17;s19;d19;d29;s30s31;s18s20s28;s27;s21s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;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;-2.3004,-.7217,0;1.429,1.1418,0;.4384,.9159,0;-3.8338,-.6801,0;-4.034,-1.6599,0;;-3.0833,-1.3438,0;1.6481,-2.1108,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-2.6072,-2.2232,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-2.4477,.2674,0;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;-4.2989,-.4966,0;-3.5725,-.2538,0;-3.9609,-2.1545,0;-4.5338,-1.6462,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.0722,-7.3361,0;-2.1074,-2.2369,0;-2.869,-2.6492,0;-1.2965,-1.5832,0;

Duplicates CHEMBL101256_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.sdf

Formula	C₂₈H₂₇N₇O₂
MW	493.57
InChIKey	GHMOFTDWCONDHO-UHBIVWOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	4.1454
PSA	129.89
MR	142.206
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.07199
PM7_Total_Energy_ev	-5694.76329
PM7_Electronic_Energy_ev	-55852.61641
PM7_Dipole_Debye	3.59031
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.881
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	472.97
PM7_COSMO_Volue_cubic_ang	596.2
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.881
PM7_Energy_Gap_ev	8.152
PM7_Global_Hardness_ev	4.076
PM7_Global_Softness_ev	0.24533856722276742
PM7_Chemical_Potential_ev	-4.805
PM7_Electronigativity_ev	4.805
PM7_Back_Donation_Energy_ev	-1.019
PM7_Electrophilicity_ev	2.8321914867517175
OPENEYE_Name	1-amino-~{N}-[(3~{R})-2-oxo-1-[[4-[2-(2~{H}-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3~{H}-1-benzazepin-3-yl]cyclopropanecarboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)CN3c4ccccc4CCC(C3=O)NC(=O)C5(CC5)N)c6nn[nH]n6
Canonical_SMILES	O=C1[C@@H](CCc2c(N1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)cccc2)NC(=O)C1(N)CC1
InChI	1/C28H27N7O2/c29-28(15-16-28)27(37)30-23-14-13-20-5-1-4-8-24(20)35(26(23)36)17-18-9-11-19(12-10-18)21-6-2-3-7-22(21)25-31-33-34-32-25/h1-12,23H,13-17,29H2,(H,30,37)(H,31,32,33,34)/f/h30,33H
InChI_3D	1S/C28H27N7O2/c29-28(15-16-28)27(37)30-23-14-13-20-5-1-4-8-24(20)35(26(23)36)17-18-9-11-19(12-10-18)21-6-2-3-7-22(21)25-31-33-34-32-25/h1-12,23H,13-17,29H2,(H,30,37)(H,31,32,33,34)/t23-/m1/s1
AuxInfo	1/1/N:3,1,2,4,9,5,6,12,10,11,7,8,22,23,24,25,28,17,13,16,14,15,26,18,19,20,21,27,34,35,29,30,31,32,33,36,37/E:(9,10)(11,12)(15,16)(31,32)(33,34)/F:3,1,2,4,9,5,6,12,10,11,7,8,22,23,24,25,28,17,13,16,14,15,26,18,19,20,21,27,34,35,30,29,32,31,33,36,37/E:(9,10)(11,12)(15,16)/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;;s3;d7;s8;s4;s7d8;d5s13;d6s14;d9;s10d11;d12s16;s15;;;s16;s22;;s24;s20s23;s21s24s25;s17;s19;d19;d29;s30s31;s18s20s28;s27;s21s26;d20;d21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s28;s28;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;-2.3004,-.7217,0;1.429,1.1418,0;.4384,.9159,0;-3.8338,-.6801,0;-4.034,-1.6599,0;;-3.0833,-1.3438,0;1.6481,-2.1108,0;.6955,-6.1965,0;.2241,-7.7485,0;-.3059,-6.2156,0;-.5995,-7.1732,0;1.4241,-1.1362,0;-2.6072,-2.2232,0;-1.3701,-1.0887,0;-.1876,-1.696,0;-2.4477,.2674,0;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;-4.2989,-.4966,0;-3.5725,-.2538,0;-3.9609,-2.1545,0;-4.5338,-1.6462,0;-.391,.3116,0;1.1609,-2.2228,0;2.1354,-1.9988,0;-1.0722,-7.3361,0;-2.1074,-2.2369,0;-2.869,-2.6492,0;-1.2965,-1.5832,0;
Duplicates	CHEMBL101256_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101256_p0.sdf