CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185142_p0 (2526901)

Formula C₃₈H₅₅N₅O₂

MW 613.89

InChIKey VGVZGDMFRDMSJC-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 100

Number_Heavy_Atoms 45

Number_Rings 7

Number_Bonds 106

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 6.65

logP 7.4834

PSA 64.85

MR 192.476

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.40183

PM7_Total_Energy_ev -6930.45566

PM7_Electronic_Energy_ev -81733.71049

PM7_Dipole_Debye 3.73357

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.746

PM7_LUMO_Energy_ev -0.645

PM7_COSMO_Area_square_ang 604.42

PM7_COSMO_Volue_cubic_ang 780.66

PM7_Electron_Affinity_ev 0.645

PM7_Ionization_Energy_ev 8.746

PM7_Energy_Gap_ev 8.101

PM7_Global_Hardness_ev 4.0505

PM7_Global_Softness_ev 0.2468831008517467

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.012625

PM7_Electrophilicity_ev 2.721604771015924

OPENEYE_Name 4-[2-(dimethylamino)ethyl]-~{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]piperazine-1-carboxamide

SMILES c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCN(CC7)CCN(C)C)C)C)C)C

Canonical_SMILES CN(CCN1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2ncoc2c1C)C)C

InChI 1/C38H55N5O2/c1-26-27-9-11-36(4)29(28(27)23-30-32(26)45-25-39-30)10-12-37(5)31-24-35(3,15-13-34(31,2)14-16-38(36,37)6)40-33(44)43-21-19-42(20-22-43)18-17-41(7)8/h9-11,23,25,31H,12-22,24H2,1-8H3,(H,40,44)/f/h40H

InChI_3D 1S/C38H55N5O2/c1-26-27-9-11-36(4)29(28(27)23-30-32(26)45-25-39-30)10-12-37(5)31-24-35(3,15-13-34(31,2)14-16-38(36,37)6)40-33(44)43-21-19-42(20-22-43)18-17-41(7)8/h9-11,23,25,31H,12-22,24H2,1-8H3,(H,40,44)/t31-,34-,35-,36-,37+,38-/m1/s1

AuxInfo 1/1/N:29,32,34,30,31,33,35,36,8,10,9,13,16,14,17,15,38,37,21,22,19,20,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,39,42,43,41,40,44,45/E:(7,8)(19,20)(21,22)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;s37;d2s6;s12s19s20;s21s22s37;s12s28;s35s36s38;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;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;/rC:3.7855,-9.3858,0;4.985,-11.6976,0;2.8007,-9.2121,0;2.1579,-9.9782,0;2.5,-10.9178,0;4.1276,-10.3254,0;3.4848,-11.0915,0;1.1731,-9.8045,0;.8311,-8.8648,0;3.1015,-7.5064,0;2.4587,-8.2724,0;.8674,-1.4976,0;2.7595,-6.5667,0;-.1949,-6.0457,0;.1471,-6.9854,0;.1058,-4.34,0;.7486,-3.574,0;2.0754,-4.6873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.4327,-5.4533,0;1.4739,-8.0988,0;1.7747,-6.393,0;.4478,-5.2797,0;1.1319,-7.1591,0;1.7334,-3.7476,0;1.8572,-11.6839,0;1.8159,-9.0385,0;2.1167,-7.3327,0;1.0906,-4.5136,0;.007,-8.4997,0;3.4568,-3.4437,0;1.7334,5.0126,0;.0014,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;5.0547,-10.7001,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.8674,4.5126,0;.0014,-1.9976,0;4.0147,-11.9395,0;4.1069,-9.0027,0;5.368,-12.019,0;.8517,-10.1875,0;.3387,-8.778,0;3.5939,-7.5932,0;2.7595,-6.0667,0;3.2519,-6.4799,0;-.628,-6.2957,0;-.5163,-5.6627,0;.1471,-7.4854,0;-.3453,-7.0722,0;-.3272,-4.59,0;-.2156,-3.957,0;.3156,-3.324,0;.9196,-3.1041,0;2.5085,-4.4373,0;2.3968,-5.0703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.1113,-5.8364,0;2.2402,-12.0053,0;1.4742,-11.3625,0;1.5358,-12.0669,0;1.3461,-9.2095,0;2.2858,-8.8674,0;1.9869,-9.5083,0;2.5865,-7.1617,0;1.6468,-7.5037,0;2.2877,-7.8026,0;.7076,-4.1923,0;1.4737,-4.835,0;1.412,-4.1306,0;-.376,-8.1783,0;.39,-8.821,0;-.3144,-8.8827,0;3.37,-2.9513,0;3.5437,-3.9361,0;3.9492,-3.3569,0;1.9834,4.5796,0;1.4834,5.4456,0;2.1664,5.2626,0;.2514,5.4456,0;-.2486,4.5796,0;-.4316,5.2626,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;2.1664,-1.7476,0;

Duplicates CHEMBL5185142_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.sdf

Formula	C₃₈H₅₅N₅O₂
MW	613.89
InChIKey	VGVZGDMFRDMSJC-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	100
Number_Heavy_Atoms	45
Number_Rings	7
Number_Bonds	106
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	6.65
logP	7.4834
PSA	64.85
MR	192.476
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.40183
PM7_Total_Energy_ev	-6930.45566
PM7_Electronic_Energy_ev	-81733.71049
PM7_Dipole_Debye	3.73357
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.746
PM7_LUMO_Energy_ev	-0.645
PM7_COSMO_Area_square_ang	604.42
PM7_COSMO_Volue_cubic_ang	780.66
PM7_Electron_Affinity_ev	0.645
PM7_Ionization_Energy_ev	8.746
PM7_Energy_Gap_ev	8.101
PM7_Global_Hardness_ev	4.0505
PM7_Global_Softness_ev	0.2468831008517467
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.012625
PM7_Electrophilicity_ev	2.721604771015924
OPENEYE_Name	4-[2-(dimethylamino)ethyl]-~{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]piperazine-1-carboxamide
SMILES	c1c2c(c(c3c1nco3)C)C=CC4(C2=CCC5(C4(CCC6(C5CC(CC6)(C)NC(=O)N7CCN(CC7)CCN(C)C)C)C)C)C
Canonical_SMILES	CN(CCN1CCN(CC1)C(=O)N[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC=C3[C@@]([C@]1(CC2)C)(C)C=Cc1c3cc2ncoc2c1C)C)C
InChI	1/C38H55N5O2/c1-26-27-9-11-36(4)29(28(27)23-30-32(26)45-25-39-30)10-12-37(5)31-24-35(3,15-13-34(31,2)14-16-38(36,37)6)40-33(44)43-21-19-42(20-22-43)18-17-41(7)8/h9-11,23,25,31H,12-22,24H2,1-8H3,(H,40,44)/f/h40H
InChI_3D	1S/C38H55N5O2/c1-26-27-9-11-36(4)29(28(27)23-30-32(26)45-25-39-30)10-12-37(5)31-24-35(3,15-13-34(31,2)14-16-38(36,37)6)40-33(44)43-21-19-42(20-22-43)18-17-41(7)8/h9-11,23,25,31H,12-22,24H2,1-8H3,(H,40,44)/t31-,34-,35-,36-,37+,38-/m1/s1
AuxInfo	1/1/N:29,32,34,30,31,33,35,36,8,10,9,13,16,14,17,15,38,37,21,22,19,20,1,18,2,5,4,3,11,6,23,7,12,26,28,24,25,27,39,42,43,41,40,44,45/E:(7,8)(19,20)(21,22)/F:m/E:m/rA:100cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;;;;s37;d2s6;s12s19s20;s21s22s37;s12s28;s35s36s38;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;s35;s35;s35;s36;s36;s36;s37;s37;s38;s38;s42;/rC:3.7855,-9.3858,0;4.985,-11.6976,0;2.8007,-9.2121,0;2.1579,-9.9782,0;2.5,-10.9178,0;4.1276,-10.3254,0;3.4848,-11.0915,0;1.1731,-9.8045,0;.8311,-8.8648,0;3.1015,-7.5064,0;2.4587,-8.2724,0;.8674,-1.4976,0;2.7595,-6.5667,0;-.1949,-6.0457,0;.1471,-6.9854,0;.1058,-4.34,0;.7486,-3.574,0;2.0754,-4.6873,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.4327,-5.4533,0;1.4739,-8.0988,0;1.7747,-6.393,0;.4478,-5.2797,0;1.1319,-7.1591,0;1.7334,-3.7476,0;1.8572,-11.6839,0;1.8159,-9.0385,0;2.1167,-7.3327,0;1.0906,-4.5136,0;.007,-8.4997,0;3.4568,-3.4437,0;1.7334,5.0126,0;.0014,5.0126,0;.8674,2.5126,0;.8674,3.5126,0;5.0547,-10.7001,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.8674,4.5126,0;.0014,-1.9976,0;4.0147,-11.9395,0;4.1069,-9.0027,0;5.368,-12.019,0;.8517,-10.1875,0;.3387,-8.778,0;3.5939,-7.5932,0;2.7595,-6.0667,0;3.2519,-6.4799,0;-.628,-6.2957,0;-.5163,-5.6627,0;.1471,-7.4854,0;-.3453,-7.0722,0;-.3272,-4.59,0;-.2156,-3.957,0;.3156,-3.324,0;.9196,-3.1041,0;2.5085,-4.4373,0;2.3968,-5.0703,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.1113,-5.8364,0;2.2402,-12.0053,0;1.4742,-11.3625,0;1.5358,-12.0669,0;1.3461,-9.2095,0;2.2858,-8.8674,0;1.9869,-9.5083,0;2.5865,-7.1617,0;1.6468,-7.5037,0;2.2877,-7.8026,0;.7076,-4.1923,0;1.4737,-4.835,0;1.412,-4.1306,0;-.376,-8.1783,0;.39,-8.821,0;-.3144,-8.8827,0;3.37,-2.9513,0;3.5437,-3.9361,0;3.9492,-3.3569,0;1.9834,4.5796,0;1.4834,5.4456,0;2.1664,5.2626,0;.2514,5.4456,0;-.2486,4.5796,0;-.4316,5.2626,0;.3674,2.5126,0;1.3674,2.5126,0;1.3674,3.5126,0;.3674,3.5126,0;2.1664,-1.7476,0;
Duplicates	CHEMBL5185142_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185142_p0.sdf