CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192530_p7 (2534925)

Formula C₃₂H₄₇N₄O₃

MW 535.75

InChIKey UNZQIZYYDGBZSR-RKHLZBFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 86

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 89

Rotat_Bonds 11

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 5.3282

PSA 78.49

MR 167.129

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.12189

PM7_Total_Energy_ev -6190.65299

PM7_Electronic_Energy_ev -63104.70826

PM7_Dipole_Debye 39.69637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -3.516

PM7_COSMO_Area_square_ang 578.49

PM7_COSMO_Volue_cubic_ang 713.48

PM7_Electron_Affinity_ev 3.516

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 6.611

PM7_Global_Hardness_ev 3.3055

PM7_Global_Softness_ev 0.3025260928755105

PM7_Chemical_Potential_ev -6.8215

PM7_Electronigativity_ev 6.8215

PM7_Back_Donation_Energy_ev -0.826375

PM7_Electrophilicity_ev 7.038702503403418

OPENEYE_Name 4-[3-[2-(isopropylamino)-2-oxo-ethyl]phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide

SMILES c1cc(cc(c1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)CC(=O)NC(C)C

Canonical_SMILES CC(NC(=O)Cc1cccc(c1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C)C

InChI 1/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/p+1/fC32H47N4O3/h33-34H/q+1

InChI_3D 1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/p+1/t24-,26-,29-/m0/s1

AuxInfo 1/1/N:27,28,25,26,29,1,2,5,3,15,16,4,17,18,19,20,6,7,30,21,31,32,10,24,8,22,9,11,23,12,14,13,33,35,36,34,38,37,39/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s3;s6d9;s4d6;d5s7;;;;;s15;s16;;s19;;s13s15s16;s17s18;s21;s10;s24;;;;s8s14;s9;s27s28;s19s24;s20s21s31;s14s32;s11s13s29;d13;d14;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s35;s33;/rC:-3.8928,-11.5621,0;-3.8869,-12.5621,0;-.0001,-2.9951,0;-.0001,-4.0003,0;-3.0237,-11.057,0;1.7349,-4.0003,0;-2.1518,-12.557,0;-3.0208,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;.8674,-4.508,0;-2.1488,-11.5518,0;.0014,-6.008,0;-3.0179,-15.0621,0;.347,-8.6964,0;-.9831,-7.5824,0;-.2983,-9.467,0;-1.6285,-8.3531,0;0,1.0051,0;;1.7348,0,0;.0014,-7.758,0;-1.2894,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;-3.1496,-16.5623,0;-1.1496,-16.5594,0;1.7334,-6.008,0;-3.0194,-14.0621,0;.8674,-1.4976,0;-2.1496,-16.5608,0;.8674,1.5126,0;.8674,-.4976,0;-2.1511,-15.5608,0;.8674,-5.508,0;-.8647,-5.508,0;-3.8832,-15.5634,0;-1.2843,-11.0493,0;-4.3269,-11.314,0;-4.3192,-12.8134,0;-.4328,-2.7445,0;-.4338,-4.249,0;-3.0266,-10.557,0;2.1686,-4.249,0;-1.7188,-12.807,0;.7793,-8.4451,0;.6692,-9.0788,0;-1.4161,-7.3324,0;-.8117,-7.1128,0;.1354,-9.7158,0;-.4671,-9.9377,0;-2.0623,-8.6018,0;-1.9495,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;.4936,-7.6702,0;-1.7819,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-3.1489,-17.0623,0;-3.1504,-16.0623,0;-3.6496,-16.5631,0;-1.1504,-16.0594,0;-1.1489,-17.0594,0;-.6496,-16.5586,0;1.4834,-6.441,0;1.9834,-5.575,0;2.1664,-6.258,0;-2.5194,-14.0614,0;-3.5194,-14.0629,0;.3674,-1.4976,0;1.3674,-1.4976,0;-2.1489,-17.0608,0;.5453,1.895,0;-1.7185,-15.3102,0;1.1895,1.895,0;

Duplicates CHEMBL5192530_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.sdf

Formula	C₃₂H₄₇N₄O₃
MW	535.75
InChIKey	UNZQIZYYDGBZSR-RKHLZBFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	86
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	89
Rotat_Bonds	11
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	5.3282
PSA	78.49
MR	167.129
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.12189
PM7_Total_Energy_ev	-6190.65299
PM7_Electronic_Energy_ev	-63104.70826
PM7_Dipole_Debye	39.69637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-3.516
PM7_COSMO_Area_square_ang	578.49
PM7_COSMO_Volue_cubic_ang	713.48
PM7_Electron_Affinity_ev	3.516
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	6.611
PM7_Global_Hardness_ev	3.3055
PM7_Global_Softness_ev	0.3025260928755105
PM7_Chemical_Potential_ev	-6.8215
PM7_Electronigativity_ev	6.8215
PM7_Back_Donation_Energy_ev	-0.826375
PM7_Electrophilicity_ev	7.038702503403418
OPENEYE_Name	4-[3-[2-(isopropylamino)-2-oxo-ethyl]phenoxy]-~{N}-methyl-~{N}-[3-methyl-4-[[(1~{S},3~{S})-3-methylpiperazin-4-ium-1-yl]methyl]phenyl]cyclohexanecarboxamide
SMILES	c1cc(cc(c1)OC2CCC(CC2)C(=O)N(c3ccc(c(c3)C)CN4CC[NH2+]C(C4)C)C)CC(=O)NC(C)C
Canonical_SMILES	CC(NC(=O)Cc1cccc(c1)O[C@@H]1CC[C@H](CC1)C(=O)N(c1ccc(c(c1)C)CN1CC[NH2+][C@H](C1)C)C)C
InChI	1/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/p+1/fC32H47N4O3/h33-34H/q+1
InChI_3D	1S/C32H46N4O3/c1-22(2)34-31(37)19-25-7-6-8-30(18-25)39-29-13-10-26(11-14-29)32(38)35(5)28-12-9-27(23(3)17-28)21-36-16-15-33-24(4)20-36/h6-9,12,17-18,22,24,26,29,33H,10-11,13-16,19-21H2,1-5H3,(H,34,37)/p+1/t24-,26-,29-/m0/s1
AuxInfo	1/1/N:27,28,25,26,29,1,2,5,3,15,16,4,17,18,19,20,6,7,30,21,31,32,10,24,8,22,9,11,23,12,14,13,33,35,36,34,38,37,39/E:(1,2)(10,11)(13,14)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d7;s3;s6d9;s4d6;d5s7;;;;;s15;s16;;s19;;s13s15s16;s17s18;s21;s10;s24;;;;s8s14;s9;s27s28;s19s24;s20s21s31;s14s32;s11s13s29;d13;d14;s12s23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s33;s35;s33;/rC:-3.8928,-11.5621,0;-3.8869,-12.5621,0;-.0001,-2.9951,0;-.0001,-4.0003,0;-3.0237,-11.057,0;1.7349,-4.0003,0;-2.1518,-12.557,0;-3.0208,-13.0621,0;.8674,-2.4976,0;1.7349,-2.9951,0;.8674,-4.508,0;-2.1488,-11.5518,0;.0014,-6.008,0;-3.0179,-15.0621,0;.347,-8.6964,0;-.9831,-7.5824,0;-.2983,-9.467,0;-1.6285,-8.3531,0;0,1.0051,0;;1.7348,0,0;.0014,-7.758,0;-1.2894,-9.2993,0;1.7348,1.0051,0;2.6002,-2.4938,0;2.3397,2.6472,0;-3.1496,-16.5623,0;-1.1496,-16.5594,0;1.7334,-6.008,0;-3.0194,-14.0621,0;.8674,-1.4976,0;-2.1496,-16.5608,0;.8674,1.5126,0;.8674,-.4976,0;-2.1511,-15.5608,0;.8674,-5.508,0;-.8647,-5.508,0;-3.8832,-15.5634,0;-1.2843,-11.0493,0;-4.3269,-11.314,0;-4.3192,-12.8134,0;-.4328,-2.7445,0;-.4338,-4.249,0;-3.0266,-10.557,0;2.1686,-4.249,0;-1.7188,-12.807,0;.7793,-8.4451,0;.6692,-9.0788,0;-1.4161,-7.3324,0;-.8117,-7.1128,0;.1354,-9.7158,0;-.4671,-9.9377,0;-2.0623,-8.6018,0;-1.9495,-7.9698,0;-.4922,.9173,0;-.1728,1.4743,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;.4936,-7.6702,0;-1.7819,-9.3856,0;2.227,.9173,0;2.8508,-2.9265,0;3.0328,-2.2432,0;2.3496,-2.0612,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-3.1489,-17.0623,0;-3.1504,-16.0623,0;-3.6496,-16.5631,0;-1.1504,-16.0594,0;-1.1489,-17.0594,0;-.6496,-16.5586,0;1.4834,-6.441,0;1.9834,-5.575,0;2.1664,-6.258,0;-2.5194,-14.0614,0;-3.5194,-14.0629,0;.3674,-1.4976,0;1.3674,-1.4976,0;-2.1489,-17.0608,0;.5453,1.895,0;-1.7185,-15.3102,0;1.1895,1.895,0;
Duplicates	CHEMBL5192530_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192530_p7.sdf