CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3382_p7 (1215)

Formula C₃₈H₄₂N₄O₂

MW 586.78

InChIKey CIRUUTNLDXXBKU-YJJDVKDENA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 86

Number_Heavy_Atoms 44

Number_Rings 13

Number_Bonds 98

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 12

ONatoms 6

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 3.37

logP 4.7008

PSA 33.82

MR 184.407

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 366.41992

PM7_Total_Energy_ev -6553.56757

PM7_Electronic_Energy_ev -85928.17624

PM7_Dipole_Debye 9.34706

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.617

PM7_LUMO_Energy_ev -5.15

PM7_COSMO_Area_square_ang 472.5

PM7_COSMO_Volue_cubic_ang 681.13

PM7_Electron_Affinity_ev 5.15

PM7_Ionization_Energy_ev 12.617

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -8.8835

PM7_Electronigativity_ev 8.8835

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 10.568711965983661

OPENEYE_Name (1~{S},8~{R},9~{R},15~{S},16~{S},18~{R},19~{R},20~{S},21~{S},28~{R},29~{R},35~{S},36~{S},38~{R},39~{R},40~{S})-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.2^{15,21}.0^{1,36}.0^{2,7}.0^{8,40}.0^{9,19}.0^{13,18}.0^{16,21}.0^{20,28}.0^{22,27}.0^{29,39}.0^{33,38}]tetratetraconta-2,4,6,12,22,24,26,32-octaene

SMILES c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2C8C9C1C(=CCO8)C[NH+]2CCC3(C2C1)C9N7c1c3cccc1)C5

Canonical_SMILES C1C=C2C[N@@H+]3CC[C@]45[C@@H]6[C@H]([C@@H](O1)N1c7ccccc7[C@]78[C@@H]1[C@@H]1[C@H](N6c6c5cccc6)OCC=C5[C@@H]1C[C@@H]8[N@@H+](CC7)C5)[C@H]2C[C@H]34

InChI 1/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/p+2/fC38H42N4O2/h39-40H/q+2

InChI_3D 1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/p+2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,13,14,21,22,25,26,17,18,23,24,19,20,16,15,27,28,9,10,11,12,31,32,29,30,33,34,35,36,37,38,41,42,39,40,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;d13;d14;s13;s14;s16;s15;;;;;s21;s22;s16s23;s15s24;s27;s28;s23;s24;s29;s30;s30;s29;s9s21s31s33;s10s22s32s34;s11s33s35;s12s34s36;s19s25s31;s20s26s32;s17s35;s18s36;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:;11.5471,-4.0091,0;-.5,.866,0;10.6162,-4.3744,0;1,0,0;11.6961,-3.0203,0;0,1.7321,0;9.8344,-3.751,0;1.5,.866,0;10.9143,-2.3968,0;1,1.7321,0;9.9834,-2.7621,0;9.9691,2.3699,0;5.1763,-1.8347,0;10.0884,1.377,0;4.6254,-1.0001,0;9.1184,2.8956,0;6.1723,-1.9244,0;3.6473,-1.2081,0;11.084,1.4717,0;1.6691,.4862,0;11.7576,-.9692,0;4.2653,.6941,0;11.2902,.2778,0;1.9781,-.4649,0;12.1734,-.0597,0;4.9344,-.0491,0;9.3867,.6647,0;5.8707,.3023,0;8.3921,.7692,0;3.2872,.4861,0;11.5563,-.6862,0;6.0345,1.2888,0;9.8866,-1.147,0;7.8538,1.6119,0;6.7291,-.2106,0;2.4781,1.0739,0;10.8545,-1.3986,0;6.8772,1.8271,0;9.3483,-1.9897,0;2.9781,-.4649,0;11.9074,.9042,0;8.177,2.5582,0;6.8634,-1.2016,0;-.25,-.433,0;11.938,-4.3208,0;-1,.866,0;10.5417,-4.8689,0;1.25,-.433,0;12.1616,-2.8376,0;-.25,2.1651,0;9.3689,-3.9336,0;10.3904,2.6391,0;4.9199,-2.2639,0;8.8492,3.3169,0;9.4693,3.2518,0;6.6015,-2.1808,0;6.0178,-2.3999,0;3.8346,-1.6716,0;3.2233,-1.473,0;10.8959,1.9349,0;11.4738,1.7847,0;1.2124,.2828,0;1.4191,.9192,0;12.2528,-1.0379,0;11.8338,-1.4634,0;4.078,1.1577,0;4.6893,.959,0;11.3301,.7762,0;11.788,.3251,0;2.0304,-.9622,0;1.4891,-.5689,0;12.597,.2059,0;12.5494,-.3893,0;4.4454,-.153,0;9.218,1.1354,0;5.8259,-.1957,0;7.8998,.6818,0;3.3911,.9752,0;11.0724,-.5604,0;5.5664,1.1131,0;9.779,-.6587,0;8.3502,1.6716,0;6.8018,.2841,0;2.6843,-.0604,0;11.9472,1.4026,0;

Duplicates ChEBI3382_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.sdf

Formula	C₃₈H₄₂N₄O₂
MW	586.78
InChIKey	CIRUUTNLDXXBKU-YJJDVKDENA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	86
Number_Heavy_Atoms	44
Number_Rings	13
Number_Bonds	98
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	12
ONatoms	6
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	3.37
logP	4.7008
PSA	33.82
MR	184.407
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	366.41992
PM7_Total_Energy_ev	-6553.56757
PM7_Electronic_Energy_ev	-85928.17624
PM7_Dipole_Debye	9.34706
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.617
PM7_LUMO_Energy_ev	-5.15
PM7_COSMO_Area_square_ang	472.5
PM7_COSMO_Volue_cubic_ang	681.13
PM7_Electron_Affinity_ev	5.15
PM7_Ionization_Energy_ev	12.617
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-8.8835
PM7_Electronigativity_ev	8.8835
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	10.568711965983661
OPENEYE_Name	(1~{S},8~{R},9~{R},15~{S},16~{S},18~{R},19~{R},20~{S},21~{S},28~{R},29~{R},35~{S},36~{S},38~{R},39~{R},40~{S})-10,30-dioxa-8,28-diaza-15,35-diazoniatridecacyclo[33.5.2.2^{15,21}.0^{1,36}.0^{2,7}.0^{8,40}.0^{9,19}.0^{13,18}.0^{16,21}.0^{20,28}.0^{22,27}.0^{29,39}.0^{33,38}]tetratetraconta-2,4,6,12,22,24,26,32-octaene
SMILES	c1ccc2c(c1)C34CC[NH+]5C3CC6C(=CCOC7C6C4N2C8C9C1C(=CCO8)C[NH+]2CCC3(C2C1)C9N7c1c3cccc1)C5
Canonical_SMILES	C1C=C2C[N@@H+]3CC[C@]45[C@@H]6[C@H]([C@@H](O1)N1c7ccccc7[C@]78[C@@H]1[C@@H]1[C@H](N6c6c5cccc6)OCC=C5[C@@H]1C[C@@H]8[N@@H+](CC7)C5)[C@H]2C[C@H]34
InChI	1/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/p+2/fC38H42N4O2/h39-40H/q+2
InChI_3D	1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/p+2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,13,14,21,22,25,26,17,18,23,24,19,20,16,15,27,28,9,10,11,12,31,32,29,30,33,34,35,36,37,38,41,42,39,40,43,44/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;;;d13;d14;s13;s14;s16;s15;;;;;s21;s22;s16s23;s15s24;s27;s28;s23;s24;s29;s30;s30;s29;s9s21s31s33;s10s22s32s34;s11s33s35;s12s34s36;s19s25s31;s20s26s32;s17s35;s18s36;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s41;s42;/rC:;11.5471,-4.0091,0;-.5,.866,0;10.6162,-4.3744,0;1,0,0;11.6961,-3.0203,0;0,1.7321,0;9.8344,-3.751,0;1.5,.866,0;10.9143,-2.3968,0;1,1.7321,0;9.9834,-2.7621,0;9.9691,2.3699,0;5.1763,-1.8347,0;10.0884,1.377,0;4.6254,-1.0001,0;9.1184,2.8956,0;6.1723,-1.9244,0;3.6473,-1.2081,0;11.084,1.4717,0;1.6691,.4862,0;11.7576,-.9692,0;4.2653,.6941,0;11.2902,.2778,0;1.9781,-.4649,0;12.1734,-.0597,0;4.9344,-.0491,0;9.3867,.6647,0;5.8707,.3023,0;8.3921,.7692,0;3.2872,.4861,0;11.5563,-.6862,0;6.0345,1.2888,0;9.8866,-1.147,0;7.8538,1.6119,0;6.7291,-.2106,0;2.4781,1.0739,0;10.8545,-1.3986,0;6.8772,1.8271,0;9.3483,-1.9897,0;2.9781,-.4649,0;11.9074,.9042,0;8.177,2.5582,0;6.8634,-1.2016,0;-.25,-.433,0;11.938,-4.3208,0;-1,.866,0;10.5417,-4.8689,0;1.25,-.433,0;12.1616,-2.8376,0;-.25,2.1651,0;9.3689,-3.9336,0;10.3904,2.6391,0;4.9199,-2.2639,0;8.8492,3.3169,0;9.4693,3.2518,0;6.6015,-2.1808,0;6.0178,-2.3999,0;3.8346,-1.6716,0;3.2233,-1.473,0;10.8959,1.9349,0;11.4738,1.7847,0;1.2124,.2828,0;1.4191,.9192,0;12.2528,-1.0379,0;11.8338,-1.4634,0;4.078,1.1577,0;4.6893,.959,0;11.3301,.7762,0;11.788,.3251,0;2.0304,-.9622,0;1.4891,-.5689,0;12.597,.2059,0;12.5494,-.3893,0;4.4454,-.153,0;9.218,1.1354,0;5.8259,-.1957,0;7.8998,.6818,0;3.3911,.9752,0;11.0724,-.5604,0;5.5664,1.1131,0;9.779,-.6587,0;8.3502,1.6716,0;6.8018,.2841,0;2.6843,-.0604,0;11.9472,1.4026,0;
Duplicates	ChEBI3382_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3382_p7.sdf