CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196554_p7 (2539357)

Formula C₃₄H₄₇N₄O₂

MW 543.77

InChIKey JJUGOCPWVQARCF-ZMEQFAJYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 7

Number_Bonds 93

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.27

logP 7.8145

PSA 74.98

MR 171.22

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.00209

PM7_Total_Energy_ev -6138.81727

PM7_Electronic_Energy_ev -69882.13868

PM7_Dipole_Debye 36.09164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.999

PM7_LUMO_Energy_ev -3.995

PM7_COSMO_Area_square_ang 514.78

PM7_COSMO_Volue_cubic_ang 682.67

PM7_Electron_Affinity_ev 3.995

PM7_Ionization_Energy_ev 9.999

PM7_Energy_Gap_ev 6.004

PM7_Global_Hardness_ev 3.002

PM7_Global_Softness_ev 0.3331112591605596

PM7_Chemical_Potential_ev -6.997

PM7_Electronigativity_ev 6.997

PM7_Back_Donation_Energy_ev -0.7505

PM7_Electrophilicity_ev 8.154232011992006

OPENEYE_Name ~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),18,22,24-hexaen-8-yl]piperazin-4-ium-1-carboxamide

SMILES c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH2+]CC7)C)C)C)C

Canonical_SMILES O=C(N1CC[NH2+]CC1)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2ncoc2c1C)C

InChI 1/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/p+1/fC34H47N4O2/h35,37H/q+1

InChI_3D 1S/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/p+1/t27-,30-,31-,32-,33+,34-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,8,10,9,13,16,14,17,15,19,20,21,22,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,35,38,37,39,40/E:(15,16)(17,18)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;;;s19;s20;s18;s9s11;s13s23;s14s16s23;s15s24s25;s17s18;s5;s24;s25;s26;s27;s28;d2s6;s19s20;s12s21s22;s12s28;d12;s2s7;s1;s2;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s38;s36;/rC:3.7855,-9.6409,0;4.985,-11.9527,0;2.8007,-9.4672,0;2.158,-10.2333,0;2.5,-11.1729,0;4.1276,-10.5805,0;3.4848,-11.3466,0;1.1731,-10.0596,0;.8311,-9.1199,0;3.1015,-7.7615,0;2.4587,-8.5275,0;.8674,-2.5027,0;2.7595,-6.8218,0;-.1949,-6.3008,0;.1471,-7.2405,0;.1058,-4.5951,0;.7486,-3.8291,0;2.0754,-4.9424,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.4327,-5.7084,0;1.4739,-8.3539,0;1.7747,-6.6481,0;.4479,-5.5348,0;1.1319,-7.4142,0;1.7334,-4.0027,0;1.8572,-11.939,0;1.8159,-9.2936,0;2.1167,-7.5878,0;1.0906,-4.7687,0;.007,-8.7548,0;3.4568,-3.6988,0;5.0548,-10.9552,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-3.0027,0;.0014,-3.0027,0;4.0147,-12.1946,0;4.1069,-9.2578,0;5.368,-12.2741,0;.8518,-10.4426,0;.3387,-9.0331,0;3.5939,-7.8483,0;2.7595,-6.3218,0;3.2519,-6.735,0;-.6279,-6.5508,0;-.5163,-5.9178,0;.1471,-7.7405,0;-.3453,-7.3273,0;-.3272,-4.8451,0;-.2156,-4.2121,0;.3156,-3.5791,0;.9196,-3.3592,0;2.5085,-4.6924,0;2.3968,-5.3254,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.1113,-6.0915,0;2.2402,-12.2604,0;1.4742,-11.6176,0;1.5358,-12.322,0;1.3461,-9.4646,0;2.2858,-9.1225,0;1.9869,-9.7634,0;1.6469,-7.7588,0;2.5865,-7.4168,0;2.2877,-8.0577,0;.7076,-4.4474,0;1.4737,-5.0901,0;1.412,-4.3857,0;.39,-9.0761,0;-.376,-8.4334,0;-.3144,-9.1378,0;3.37,-3.2064,0;3.5437,-4.1912,0;3.9492,-3.612,0;.5453,.8899,0;2.1664,-2.7527,0;1.1895,.8899,0;

Duplicates CHEMBL5196554_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.sdf

Formula	C₃₄H₄₇N₄O₂
MW	543.77
InChIKey	JJUGOCPWVQARCF-ZMEQFAJYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	7
Number_Bonds	93
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.27
logP	7.8145
PSA	74.98
MR	171.22
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.00209
PM7_Total_Energy_ev	-6138.81727
PM7_Electronic_Energy_ev	-69882.13868
PM7_Dipole_Debye	36.09164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.999
PM7_LUMO_Energy_ev	-3.995
PM7_COSMO_Area_square_ang	514.78
PM7_COSMO_Volue_cubic_ang	682.67
PM7_Electron_Affinity_ev	3.995
PM7_Ionization_Energy_ev	9.999
PM7_Energy_Gap_ev	6.004
PM7_Global_Hardness_ev	3.002
PM7_Global_Softness_ev	0.3331112591605596
PM7_Chemical_Potential_ev	-6.997
PM7_Electronigativity_ev	6.997
PM7_Back_Donation_Energy_ev	-0.7505
PM7_Electrophilicity_ev	8.154232011992006
OPENEYE_Name	~{N}-[(1~{S},2~{S},5~{S},8~{R},10~{R},11~{S})-1,2,5,8,11,22-hexamethyl-20-oxa-18-azahexacyclo[12.11.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,21}]pentacosa-13,15,17(21),18,22,24-hexaen-8-yl]piperazin-4-ium-1-carboxamide
SMILES	c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CC[NH2+]CC7)C)C)C)C
Canonical_SMILES	O=C(N1CC[NH2+]CC1)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2ncoc2c1C)C
InChI	1/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/p+1/fC34H47N4O2/h35,37H/q+1
InChI_3D	1S/C34H46N4O2/c1-22-23-7-9-32(4)25(24(23)19-26-28(22)40-21-36-26)8-10-33(5)27-20-31(3,37-29(39)38-17-15-35-16-18-38)13-11-30(27,2)12-14-34(32,33)6/h7-9,19,21,27,35H,10-18,20H2,1-6H3,(H,37,39)/p+1/t27-,30-,31-,32-,33+,34-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,8,10,9,13,16,14,17,15,19,20,21,22,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,36,35,38,37,39,40/E:(15,16)(17,18)/F:m/E:m/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s3;d4;s1;s5d6;s4;d8;;s3d10;;s10;;s14;;s16;;;;s19;s20;s18;s9s11;s13s23;s14s16s23;s15s24s25;s17s18;s5;s24;s25;s26;s27;s28;d2s6;s19s20;s12s21s22;s12s28;d12;s2s7;s1;s2;s8;s9;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s36;s38;s36;/rC:3.7855,-9.6409,0;4.985,-11.9527,0;2.8007,-9.4672,0;2.158,-10.2333,0;2.5,-11.1729,0;4.1276,-10.5805,0;3.4848,-11.3466,0;1.1731,-10.0596,0;.8311,-9.1199,0;3.1015,-7.7615,0;2.4587,-8.5275,0;.8674,-2.5027,0;2.7595,-6.8218,0;-.1949,-6.3008,0;.1471,-7.2405,0;.1058,-4.5951,0;.7486,-3.8291,0;2.0754,-4.9424,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.4327,-5.7084,0;1.4739,-8.3539,0;1.7747,-6.6481,0;.4479,-5.5348,0;1.1319,-7.4142,0;1.7334,-4.0027,0;1.8572,-11.939,0;1.8159,-9.2936,0;2.1167,-7.5878,0;1.0906,-4.7687,0;.007,-8.7548,0;3.4568,-3.6988,0;5.0548,-10.9552,0;.8674,.5075,0;.8674,-1.5027,0;1.7334,-3.0027,0;.0014,-3.0027,0;4.0147,-12.1946,0;4.1069,-9.2578,0;5.368,-12.2741,0;.8518,-10.4426,0;.3387,-9.0331,0;3.5939,-7.8483,0;2.7595,-6.3218,0;3.2519,-6.735,0;-.6279,-6.5508,0;-.5163,-5.9178,0;.1471,-7.7405,0;-.3453,-7.3273,0;-.3272,-4.8451,0;-.2156,-4.2121,0;.3156,-3.5791,0;.9196,-3.3592,0;2.5085,-4.6924,0;2.3968,-5.3254,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.1113,-6.0915,0;2.2402,-12.2604,0;1.4742,-11.6176,0;1.5358,-12.322,0;1.3461,-9.4646,0;2.2858,-9.1225,0;1.9869,-9.7634,0;1.6469,-7.7588,0;2.5865,-7.4168,0;2.2877,-8.0577,0;.7076,-4.4474,0;1.4737,-5.0901,0;1.412,-4.3857,0;.39,-9.0761,0;-.376,-8.4334,0;-.3144,-9.1378,0;3.37,-3.2064,0;3.5437,-4.1912,0;3.9492,-3.612,0;.5453,.8899,0;2.1664,-2.7527,0;1.1895,.8899,0;
Duplicates	CHEMBL5196554_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196554_p7.sdf