CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI43927_p0 (13292)

Formula C₂₈H₄₆N₄O₃

MW 486.7

InChIKey CJMJXTWMGXRFOM-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 9

Chiral_Centers 4

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.4

logP 4.9256

PSA 57.28

MR 153.207

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.55492

PM7_Total_Energy_ev -5691.65461

PM7_Electronic_Energy_ev -52862.01698

PM7_Dipole_Debye 0.28171

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.932

PM7_LUMO_Energy_ev 0.291

PM7_COSMO_Area_square_ang 559.5

PM7_COSMO_Volue_cubic_ang 629.73

PM7_Electron_Affinity_ev -0.291

PM7_Ionization_Energy_ev 7.932

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -3.8205

PM7_Electronigativity_ev 3.8205

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 1.7750480663991244

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]octyl]carbamate

SMILES c1cc(cc2c1N(C3C2(CCN3C)C)C)OC(=O)NCCCCCCCCN4CC(OC(C4)C)C

Canonical_SMILES O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)NCCCCCCCCN1C[C@H](C)O[C@@H](C1)C

InChI 1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/f/h29H

InChI_3D 1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1

AuxInfo 1/1/N:16,17,18,20,19,22,21,24,23,26,25,2,1,8,28,27,9,3,10,11,12,13,6,4,5,14,7,15,32,31,29,30,33,34,35/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s10;s11;;s4s8s14;s12;s13;s15;;;;s21;s21;s22;s23;s24;s25;s26;s5s14s19;s10s11s27;s9s14s20;s7s28;d7;s12s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-.857,2.5078,0;3.2838,2.1191,0;4.2379,1.8138,0;-4.4325,-2.578,0;-5.9374,-3.4415,0;-3.9322,-3.4498,0;-5.4371,-4.3134,0;3.2908,.4981,0;2.6984,1.3061,0;-2.5902,-4.573,0;-5.1445,-6.0388,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;-6.0584,.5215,0;-5.191,1.0192,0;-6.9257,.0238,0;-4.3237,1.5169,0;-6.428,-.8436,0;-3.4564,2.0146,0;-5.9303,-1.7109,0;-2.589,2.5123,0;2.6967,-.3194,0;-5.4326,-2.5783,0;4.2422,.8118,0;-1.7217,3.0101,0;.0104,3.0055,0;-4.432,-4.322,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;-4.519,-2.0855,0;-3.9624,-2.4078,0;-6.3215,-3.7615,0;-6.3189,-3.1184,0;-3.549,-3.1287,0;-5.9077,-4.4822,0;3.5855,.0942,0;-2.2693,-4.1895,0;-2.9111,-4.9564,0;-2.2068,-4.8939,0;-4.6515,-5.9552,0;-5.6375,-6.1223,0;-5.0609,-6.5317,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-5.8095,.0878,0;-6.3072,.9551,0;-5.4399,1.4529,0;-4.9422,.5855,0;-7.3594,-.2251,0;-7.1746,.4574,0;-4.5726,1.9506,0;-4.0748,1.0832,0;-5.9943,-.5947,0;-6.8617,-1.0924,0;-3.7052,2.4483,0;-3.2075,1.581,0;-5.4966,-1.4621,0;-6.364,-1.9598,0;-2.8379,2.946,0;-2.3402,2.0787,0;-1.7204,3.5101,0;

Duplicates ChEBI43927_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.sdf

Formula	C₂₈H₄₆N₄O₃
MW	486.7
InChIKey	CJMJXTWMGXRFOM-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	9
Chiral_Centers	4
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.4
logP	4.9256
PSA	57.28
MR	153.207
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.55492
PM7_Total_Energy_ev	-5691.65461
PM7_Electronic_Energy_ev	-52862.01698
PM7_Dipole_Debye	0.28171
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.932
PM7_LUMO_Energy_ev	0.291
PM7_COSMO_Area_square_ang	559.5
PM7_COSMO_Volue_cubic_ang	629.73
PM7_Electron_Affinity_ev	-0.291
PM7_Ionization_Energy_ev	7.932
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-3.8205
PM7_Electronigativity_ev	3.8205
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	1.7750480663991244
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},8~{b}~{S})-3,4,8~{b}-trimethyl-2,3~{a}-dihydro-1~{H}-pyrrolo[2,3-b]indol-7-yl] ~{N}-[8-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]octyl]carbamate
SMILES	c1cc(cc2c1N(C3C2(CCN3C)C)C)OC(=O)NCCCCCCCCN4CC(OC(C4)C)C
Canonical_SMILES	O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)NCCCCCCCCN1C[C@H](C)O[C@@H](C1)C
InChI	1/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/f/h29H
InChI_3D	1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1
AuxInfo	1/1/N:16,17,18,20,19,22,21,24,23,26,25,2,1,8,28,27,9,3,10,11,12,13,6,4,5,14,7,15,32,31,29,30,33,34,35/E:(1,2)(19,20)(21,22)/F:m/E:m/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;s8;;;s10;s11;;s4s8s14;s12;s13;s15;;;;s21;s21;s22;s23;s24;s25;s26;s5s14s19;s10s11s27;s9s14s20;s7s28;d7;s12s13;s6s7;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:.8635,-.5043,0;;.8736,1.5067,0;1.7426,.9967,0;1.7415,-.0079,0;.0051,1.0055,0;-.857,2.5078,0;3.2838,2.1191,0;4.2379,1.8138,0;-4.4325,-2.578,0;-5.9374,-3.4415,0;-3.9322,-3.4498,0;-5.4371,-4.3134,0;3.2908,.4981,0;2.6984,1.3061,0;-2.5902,-4.573,0;-5.1445,-6.0388,0;2.1093,2.1142,0;3.0051,-1.2706,0;5.0537,.2275,0;-6.0584,.5215,0;-5.191,1.0192,0;-6.9257,.0238,0;-4.3237,1.5169,0;-6.428,-.8436,0;-3.4564,2.0146,0;-5.9303,-1.7109,0;-2.589,2.5123,0;2.6967,-.3194,0;-5.4326,-2.5783,0;4.2422,.8118,0;-1.7217,3.0101,0;.0104,3.0055,0;-4.432,-4.322,0;-.8596,1.5078,0;.86,-1.0043,0;-.4343,-.2478,0;.8754,2.0067,0;2.8497,2.3672,0;3.4852,2.5768,0;4.3397,2.3033,0;4.7354,1.7637,0;-4.519,-2.0855,0;-3.9624,-2.4078,0;-6.3215,-3.7615,0;-6.3189,-3.1184,0;-3.549,-3.1287,0;-5.9077,-4.4822,0;3.5855,.0942,0;-2.2693,-4.1895,0;-2.9111,-4.9564,0;-2.2068,-4.8939,0;-4.6515,-5.9552,0;-5.6375,-6.1223,0;-5.0609,-6.5317,0;1.7053,1.8197,0;2.5134,2.4087,0;1.8148,2.5182,0;3.4808,-1.1164,0;2.5295,-1.4249,0;3.1594,-1.7463,0;5.3459,.6333,0;4.7616,-.1783,0;5.4595,-.0646,0;-5.8095,.0878,0;-6.3072,.9551,0;-5.4399,1.4529,0;-4.9422,.5855,0;-7.3594,-.2251,0;-7.1746,.4574,0;-4.5726,1.9506,0;-4.0748,1.0832,0;-5.9943,-.5947,0;-6.8617,-1.0924,0;-3.7052,2.4483,0;-3.2075,1.581,0;-5.4966,-1.4621,0;-6.364,-1.9598,0;-2.8379,2.946,0;-2.3402,2.0787,0;-1.7204,3.5101,0;
Duplicates	ChEBI43927_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000043750-0000043999/ChEBI43927_p0.sdf