CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192583_p7_t0 (2534984)

Formula C₃₇H₆₀N₅O

MW 590.91

InChIKey YFHVISOIJWHOQL-ABBQZGFQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 103

Number_Heavy_Atoms 43

Number_Rings 7

Number_Bonds 109

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.19

logP 8.1623

PSA 74.25

MR 182.293

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 98.00445

PM7_Total_Energy_ev -6575.32118

PM7_Electronic_Energy_ev -83175.07821

PM7_Dipole_Debye 30.48692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.386

PM7_LUMO_Energy_ev -3.514

PM7_COSMO_Area_square_ang 574.03

PM7_COSMO_Volue_cubic_ang 779.81

PM7_Electron_Affinity_ev 3.514

PM7_Ionization_Energy_ev 10.386

PM7_Energy_Gap_ev 6.872

PM7_Global_Hardness_ev 3.436

PM7_Global_Softness_ev 0.2910360884749709

PM7_Chemical_Potential_ev -6.95

PM7_Electronigativity_ev 6.95

PM7_Back_Donation_Energy_ev -0.859

PM7_Electrophilicity_ev 7.028885331781141

OPENEYE_Name 1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-(2-pyrrolidin-1-ium-1-ylethyl)urea

SMILES c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC[NH+]7CCCC7)C)C)(C)C

Canonical_SMILES O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NCC[NH+]1CCCC1

InChI 1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/fC37H60N5O/h38-40,42H/q+1

InChI_3D 1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1

AuxInfo 1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,37,18,19,36,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,42,39,41,38,40,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d3;s1s38;s18s19s36;s6s29;s6s37;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;s42;s40;/rC:-9.9728,-2.3019,0;-9.0224,-1.9909,0;-8.4329,-2.7986,0;-7.04,5.9286,0;-7.4448,5.0142,0;-2.9922,4.1139,0;-8.6177,-1.0764,0;;1.0015,0,0;-5.6714,4.2714,0;-7.4034,1.6668,0;-7.8082,.7524,0;-6.0396,-1.6708,0;-5.6348,-.7564,0;-4.8253,1.0725,0;-4.8043,3.7732,0;-4.4206,1.9869,0;-.3065,.9518,0;1.3133,.9518,0;-6.4131,3.6006,0;-6.4091,1.7735,0;-7.0339,-1.7775,0;-7.2186,-.0553,0;-6.0044,2.688,0;-7.4386,-2.6919,0;-7.6234,-.9698,0;-5.8196,.9658,0;-6.2244,.0514,0;-5.0101,2.7946,0;-8.4391,4.9075,0;-7.5569,-4.4379,0;-5.7397,-3.1116,0;-8.0282,-1.8842,0;-6.8139,.8591,0;-4.4843,.2381,0;-.673,2.8406,0;-1.3437,3.5823,0;-9.0189,-3.6089,0;-9.9707,-3.3019,0;.5008,1.5426,0;-3.2991,3.1622,0;-2.0145,4.3239,0;-3.6629,4.8556,0;-10.378,-2.0089,0;-7.3348,6.3325,0;-6.5429,5.9819,0;-8.5839,-.5776,0;-9.1031,-.9565,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.3784,4.6765,0;-6.0437,4.6051,0;-7.3696,2.1657,0;-7.8888,1.7867,0;-8.2233,1.0311,0;-8.1547,.392,0;-6.0734,-2.1697,0;-5.5542,-1.7907,0;-5.2197,-1.0351,0;-5.2883,-.396,0;-4.8591,.5736,0;-4.3399,.9526,0;-4.3284,3.6198,0;-4.6019,4.2304,0;-4.0054,1.7082,0;-4.074,2.3473,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.8456,3.3497,0;-5.912,1.8269,0;-6.8315,-1.3203,0;-6.9239,-.4592,0;-6.5044,2.6869,0;-8.4924,5.4046,0;-8.3857,4.4103,0;-8.9362,4.8541,0;-7.058,-4.4717,0;-8.0558,-4.4041,0;-7.5907,-4.9368,0;-5.6198,-2.6262,0;-5.8596,-3.597,0;-5.2543,-3.2315,0;-8.4854,-1.6818,0;-7.5709,-2.0866,0;-8.2305,-2.3414,0;-6.8672,1.3562,0;-6.7606,.362,0;-7.311,.8058,0;-4.431,-.2591,0;-4.5377,.7352,0;-3.9872,.2914,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;-10.3745,-3.5967,0;-2.9638,2.7913,0;-1.861,4.7998,0;.835,1.9145,0;

Duplicates CHEMBL5192583_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.sdf

Formula	C₃₇H₆₀N₅O
MW	590.91
InChIKey	YFHVISOIJWHOQL-ABBQZGFQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	103
Number_Heavy_Atoms	43
Number_Rings	7
Number_Bonds	109
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.19
logP	8.1623
PSA	74.25
MR	182.293
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	98.00445
PM7_Total_Energy_ev	-6575.32118
PM7_Electronic_Energy_ev	-83175.07821
PM7_Dipole_Debye	30.48692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.386
PM7_LUMO_Energy_ev	-3.514
PM7_COSMO_Area_square_ang	574.03
PM7_COSMO_Volue_cubic_ang	779.81
PM7_Electron_Affinity_ev	3.514
PM7_Ionization_Energy_ev	10.386
PM7_Energy_Gap_ev	6.872
PM7_Global_Hardness_ev	3.436
PM7_Global_Softness_ev	0.2910360884749709
PM7_Chemical_Potential_ev	-6.95
PM7_Electronigativity_ev	6.95
PM7_Back_Donation_Energy_ev	-0.859
PM7_Electrophilicity_ev	7.028885331781141
OPENEYE_Name	1-[(1~{R},2~{R},10~{R},13~{R},14~{R},17~{S},20~{R},21~{R},22~{R})-20-isopropenyl-2,9,9,13,14-pentamethyl-6,7-diazahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-4,7-dien-17-yl]-3-(2-pyrrolidin-1-ium-1-ylethyl)urea
SMILES	c1c2c(n[nH]1)C(C3CCC4(C(C3(C2)C)CCC5C4(CCC6(C5C(CC6)C(=C)C)NC(=O)NCC[NH+]7CCCC7)C)C)(C)C
Canonical_SMILES	O=C(N[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)Cc1c(C3(C)C)n[nH]c1)C(=C)C)NCC[NH+]1CCCC1
InChI	1/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/fC37H60N5O/h38-40,42H/q+1
InChI_3D	1S/C37H59N5O/c1-24(2)26-12-15-37(40-32(43)38-18-21-42-19-8-9-20-42)17-16-35(6)27(30(26)37)10-11-29-34(5)22-25-23-39-41-31(25)33(3,4)28(34)13-14-36(29,35)7/h23,26-30H,1,8-22H2,2-7H3,(H,39,41)(H2,38,40,43)/p+1/t26-,27+,28-,29+,30+,34-,35+,36+,37-/m0/s1
AuxInfo	1/1/N:4,30,31,32,33,34,35,8,9,11,12,10,13,14,16,15,17,37,18,19,36,7,1,5,2,20,21,22,23,24,3,6,25,26,27,28,29,42,39,41,38,40,43/E:(3,4)(8,9)(19,20)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;;d4;;s2;;s8;;;s11;;s13;;s10;s15;s8;s9;s5s10;s11;s13;s12;s20s21;s3s22;s7s22s23;s15s21;s14s23s27;s16s17s24;s5;s25;s25;s26;s27;s28;;s36;d3;s1s38;s18s19s36;s6s29;s6s37;d6;s1;s4;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s39;s41;s42;s40;/rC:-9.9728,-2.3019,0;-9.0224,-1.9909,0;-8.4329,-2.7986,0;-7.04,5.9286,0;-7.4448,5.0142,0;-2.9922,4.1139,0;-8.6177,-1.0764,0;;1.0015,0,0;-5.6714,4.2714,0;-7.4034,1.6668,0;-7.8082,.7524,0;-6.0396,-1.6708,0;-5.6348,-.7564,0;-4.8253,1.0725,0;-4.8043,3.7732,0;-4.4206,1.9869,0;-.3065,.9518,0;1.3133,.9518,0;-6.4131,3.6006,0;-6.4091,1.7735,0;-7.0339,-1.7775,0;-7.2186,-.0553,0;-6.0044,2.688,0;-7.4386,-2.6919,0;-7.6234,-.9698,0;-5.8196,.9658,0;-6.2244,.0514,0;-5.0101,2.7946,0;-8.4391,4.9075,0;-7.5569,-4.4379,0;-5.7397,-3.1116,0;-8.0282,-1.8842,0;-6.8139,.8591,0;-4.4843,.2381,0;-.673,2.8406,0;-1.3437,3.5823,0;-9.0189,-3.6089,0;-9.9707,-3.3019,0;.5008,1.5426,0;-3.2991,3.1622,0;-2.0145,4.3239,0;-3.6629,4.8556,0;-10.378,-2.0089,0;-7.3348,6.3325,0;-6.5429,5.9819,0;-8.5839,-.5776,0;-9.1031,-.9565,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-5.3784,4.6765,0;-6.0437,4.6051,0;-7.3696,2.1657,0;-7.8888,1.7867,0;-8.2233,1.0311,0;-8.1547,.392,0;-6.0734,-2.1697,0;-5.5542,-1.7907,0;-5.2197,-1.0351,0;-5.2883,-.396,0;-4.8591,.5736,0;-4.3399,.9526,0;-4.3284,3.6198,0;-4.6019,4.2304,0;-4.0054,1.7082,0;-4.074,2.3473,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-6.8456,3.3497,0;-5.912,1.8269,0;-6.8315,-1.3203,0;-6.9239,-.4592,0;-6.5044,2.6869,0;-8.4924,5.4046,0;-8.3857,4.4103,0;-8.9362,4.8541,0;-7.058,-4.4717,0;-8.0558,-4.4041,0;-7.5907,-4.9368,0;-5.6198,-2.6262,0;-5.8596,-3.597,0;-5.2543,-3.2315,0;-8.4854,-1.6818,0;-7.5709,-2.0866,0;-8.2305,-2.3414,0;-6.8672,1.3562,0;-6.7606,.362,0;-7.311,.8058,0;-4.431,-.2591,0;-4.5377,.7352,0;-3.9872,.2914,0;-1.0438,2.5052,0;-.3021,3.1759,0;-1.7146,3.2469,0;-.9729,3.9176,0;-10.3745,-3.5967,0;-2.9638,2.7913,0;-1.861,4.7998,0;.835,1.9145,0;
Duplicates	CHEMBL5192583_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192583_p7_t0.sdf