CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100013 (14)

Formula C₃₂H₂₇N₅O₄S

MW 577.66

InChIKey CKPLPYKNMZXMFH-NJRYOHAKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.63

logP 6.7104

PSA 156.86

MR 165.563

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.74264

PM7_Total_Energy_ev -6583.54232

PM7_Electronic_Energy_ev -68849.08941

PM7_Dipole_Debye 2.68726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.592

PM7_LUMO_Energy_ev -0.981

PM7_COSMO_Area_square_ang 501.75

PM7_COSMO_Volue_cubic_ang 659.78

PM7_Electron_Affinity_ev 0.981

PM7_Ionization_Energy_ev 8.592

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 3.0101934371304693

OPENEYE_Name (3~{S})-2-(1-aminoisoquinoline-7-carbonyl)-~{N}-[4-(2-sulfamoylphenyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc(c(c1)c2ccc(cc2)NC(=O)C3Cc4ccccc4CN3C(=O)c5ccc6ccnc(c6c5)N)S(=O)(=O)N

Canonical_SMILES O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc2c(c1)c(N)ncc2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N

InChI 1/C32H27N5O4S/c33-30-27-17-23(10-9-21(27)15-16-35-30)32(39)37-19-24-6-2-1-5-22(24)18-28(37)31(38)36-25-13-11-20(12-14-25)26-7-3-4-8-29(26)42(34,40)41/h1-17,28H,18-19H2,(H2,33,35)(H,36,38)(H2,34,40,41)/f/h36H,33-34H2

InChI_3D 1S/C32H27N5O4S/c33-30-27-17-23(10-9-21(27)15-16-35-30)32(39)37-19-24-6-2-1-5-22(24)18-28(37)31(38)36-25-13-11-20(12-14-25)26-7-3-4-8-29(26)42(34,40)41/h1-17,28H,18-19H2,(H2,33,35)(H,36,38)(H2,34,40,41)/t28-/m0/s1

AuxInfo 1/1/N:2,3,1,4,10,11,6,14,5,9,7,8,12,13,15,17,16,30,31,20,18,23,22,24,25,21,19,32,26,27,29,28,35,36,33,37,34,39,38,40,41,42/E:(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;;d5;s2;s3;d7;s8;s4;;;d15;s5s15;s16d18;s7d8;d6s20;s9d16;d10;d11s23;s12d13;d14s21;s19;s22;;s23;s24;s29s30;s17d27;s28s31s32;s27;;s25s29;d28;d29;;;s26s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s35;s35;s36;s36;s37;/rC:6.337,-8.024,0;;0,1.0089,0;7.3197,-8.2094,0;5.2461,4.7476,0;6.0007,-7.0823,0;5.081,-4.4933,0;6.7149,-3.9097,0;5.2407,3.7439,0;.8707,-.4993,0;.8707,1.5185,0;4.7429,-3.5466,0;6.3768,-2.9631,0;7.9728,-7.4452,0;4.3972,6.2587,0;3.4903,3.7533,0;3.5319,6.7761,0;4.3847,5.2555,0;3.5047,4.762,0;6.0652,-4.67,0;6.6538,-6.3181,0;4.3628,3.2467,0;1.7371,0,0;1.7414,1.0089,0;5.3891,-2.7767,0;7.6431,-6.4957,0;2.6372,5.2718,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.652,6.2827,0;3.4848,1.0014,0;1.7656,4.7816,0;8.9425,-4.9753,0;5.0528,-1.835,0;5.2168,.9922,0;3.4216,-2.4175,0;9.053,-6.3851,0;7.5326,-5.0858,0;8.2928,-5.7355,0;6.0122,-8.4042,0;-.4326,-.2506,0;-.4338,1.2576,0;7.4858,-8.681,0;5.6809,4.9945,0;5.509,-6.9917,0;4.7578,-4.8748,0;7.2066,-4.0003,0;5.672,3.491,0;.8712,-.9993,0;.8707,2.0185,0;4.2508,-3.4582,0;6.7017,-2.583,0;8.4641,-7.538,0;4.8336,6.5027,0;3.0552,3.5069,0;3.5388,7.276,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.76,4.2816,0;1.3354,5.0364,0;8.7757,-4.5039,0;9.4341,-5.0665,0;5.3765,-1.4539,0;

Duplicates CHEMBL100013

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.sdf

Formula	C₃₂H₂₇N₅O₄S
MW	577.66
InChIKey	CKPLPYKNMZXMFH-NJRYOHAKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.63
logP	6.7104
PSA	156.86
MR	165.563
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.74264
PM7_Total_Energy_ev	-6583.54232
PM7_Electronic_Energy_ev	-68849.08941
PM7_Dipole_Debye	2.68726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.592
PM7_LUMO_Energy_ev	-0.981
PM7_COSMO_Area_square_ang	501.75
PM7_COSMO_Volue_cubic_ang	659.78
PM7_Electron_Affinity_ev	0.981
PM7_Ionization_Energy_ev	8.592
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	3.0101934371304693
OPENEYE_Name	(3~{S})-2-(1-aminoisoquinoline-7-carbonyl)-~{N}-[4-(2-sulfamoylphenyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc(c(c1)c2ccc(cc2)NC(=O)C3Cc4ccccc4CN3C(=O)c5ccc6ccnc(c6c5)N)S(=O)(=O)N
Canonical_SMILES	O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc2c(c1)c(N)ncc2)Nc1ccc(cc1)c1ccccc1S(=O)(=O)N
InChI	1/C32H27N5O4S/c33-30-27-17-23(10-9-21(27)15-16-35-30)32(39)37-19-24-6-2-1-5-22(24)18-28(37)31(38)36-25-13-11-20(12-14-25)26-7-3-4-8-29(26)42(34,40)41/h1-17,28H,18-19H2,(H2,33,35)(H,36,38)(H2,34,40,41)/f/h36H,33-34H2
InChI_3D	1S/C32H27N5O4S/c33-30-27-17-23(10-9-21(27)15-16-35-30)32(39)37-19-24-6-2-1-5-22(24)18-28(37)31(38)36-25-13-11-20(12-14-25)26-7-3-4-8-29(26)42(34,40)41/h1-17,28H,18-19H2,(H2,33,35)(H,36,38)(H2,34,40,41)/t28-/m0/s1
AuxInfo	1/1/N:2,3,1,4,10,11,6,14,5,9,7,8,12,13,15,17,16,30,31,20,18,23,22,24,25,21,19,32,26,27,29,28,35,36,33,37,34,39,38,40,41,42/E:(11,12)(13,14)(40,41)/F:m/E:m/CRV:42.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;s1;;;d5;s2;s3;d7;s8;s4;;;d15;s5s15;s16d18;s7d8;d6s20;s9d16;d10;d11s23;s12d13;d14s21;s19;s22;;s23;s24;s29s30;s17d27;s28s31s32;s27;;s25s29;d28;d29;;;s26s36d40d41;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s30;s30;s31;s31;s32;s35;s35;s36;s36;s37;/rC:6.337,-8.024,0;;0,1.0089,0;7.3197,-8.2094,0;5.2461,4.7476,0;6.0007,-7.0823,0;5.081,-4.4933,0;6.7149,-3.9097,0;5.2407,3.7439,0;.8707,-.4993,0;.8707,1.5185,0;4.7429,-3.5466,0;6.3768,-2.9631,0;7.9728,-7.4452,0;4.3972,6.2587,0;3.4903,3.7533,0;3.5319,6.7761,0;4.3847,5.2555,0;3.5047,4.762,0;6.0652,-4.67,0;6.6538,-6.3181,0;4.3628,3.2467,0;1.7371,0,0;1.7414,1.0089,0;5.3891,-2.7767,0;7.6431,-6.4957,0;2.6372,5.2718,0;4.3535,1.4968,0;4.0691,-1.6554,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;2.652,6.2827,0;3.4848,1.0014,0;1.7656,4.7816,0;8.9425,-4.9753,0;5.0528,-1.835,0;5.2168,.9922,0;3.4216,-2.4175,0;9.053,-6.3851,0;7.5326,-5.0858,0;8.2928,-5.7355,0;6.0122,-8.4042,0;-.4326,-.2506,0;-.4338,1.2576,0;7.4858,-8.681,0;5.6809,4.9945,0;5.509,-6.9917,0;4.7578,-4.8748,0;7.2066,-4.0003,0;5.672,3.491,0;.8712,-.9993,0;.8707,2.0185,0;4.2508,-3.4582,0;6.7017,-2.583,0;8.4641,-7.538,0;4.8336,6.5027,0;3.0552,3.5069,0;3.5388,7.276,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;1.76,4.2816,0;1.3354,5.0364,0;8.7757,-4.5039,0;9.4341,-5.0665,0;5.3765,-1.4539,0;
Duplicates	CHEMBL100013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100013.sdf